MiMeDB: Showing metabocard for 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene (MMDBc0030034)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:51:25 UTC

Update Date

2024-04-30 19:44:06 UTC

Metabolite ID

MMDBc0030034

Metabolite Identification

Common Name

7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

Description

7,8-dihydro-7-hydroxy-8-s-glutathionyl-benzo[a]pyrene belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 08131209272D          

 45 49  0  0  0  0            999 V2000
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   -0.5401    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 43  1  1  0  0  0
 44 23  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0060423
     RDKit          3D
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 08131209272D          

 45 49  0  0  0  0            999 V2000
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    4.3207    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.9618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    4.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    2.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    3.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15  4  1  0  0  0  0
 16  3  2  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 21 31  1  1  0  0  0
 32 13  1  4  0  0  0
 32 29  2  0  0  0  0
 22 33  1  1  0  0  0
 33 24  2  0  0  0  0
 24 34  1  4  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 41 14  1  0  0  0  0
 41 23  1  0  0  0  0
 21 42  1  1  0  0  0
 22 43  1  1  0  0  0
 44 23  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030034

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1

> <INCHI_KEY>
GODDWIDSELPRPA-QMIJOYDGSA-N

> <FORMULA>
C30H29N3O7S

> <MOLECULAR_WEIGHT>
575.632

> <EXACT_MASS>
575.172620987

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37784323838076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.6500919563170785

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6249847818789416

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9988333995179182

> <JCHEM_PKA_STRONGEST_BASIC>
9.539184188617444

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
154.76780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060423
     RDKit          3D
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
 70 74  0  0  0  0  0  0  0  0999 V2000
   -5.7971    2.9396   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    2.0267    0.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.6956    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -0.2075   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.3448   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    1.3438   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.0356   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -0.8687   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0704   -0.3944    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.1710   -0.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.8390   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.1019   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    2.3666   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.3369   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.1174   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -0.8986    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.7011    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -1.7153    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.5273    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -0.3073    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -0.0407    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1950    1.1762    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    2.1654    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    1.9474    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    2.9614   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.7741   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.5517   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.5342    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    0.7174    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.2397   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.3214   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2609   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -2.9225   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -2.8704    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -4.2217    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -5.1737    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -4.8127    0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -6.5169    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    2.6590    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136    3.7985    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    2.0153    3.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    3.5865    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    3.5618   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345    1.9673    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.8088    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1735    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -0.5996   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.1514    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.6866   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -0.9192   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1526    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.3325    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.5324   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    2.9165   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    3.3575   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.8829    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -2.6711    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -2.3173    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -0.8291    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    1.3424    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698    3.1208    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205    3.9379   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    3.5719   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.6806    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.0059   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -3.6511   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -4.2706    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -4.5713   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -7.0431   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853    1.8959    3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
 30 11  1  0
 27 14  1  0
 28 17  1  0
 29 20  1  0
 29 24  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 38 69  1  0
 41 70  1  0
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   15                                                       
CONECT    3    1   16                                                       
CONECT    4    5   15                                                       
CONECT    5    4   17                                                       
CONECT    6    7   16                                                       
CONECT    7    6   19                                                       
CONECT    8   10   18                                                       
CONECT    9   11   21                                                       
CONECT   10    8   23                                                       
CONECT   11    9   24                                                       
CONECT   12   17   20                                                       
CONECT   13   25   32                                                       
CONECT   14   22   41                                                       
CONECT   15    2    4   26                                                  
CONECT   16    3    6   26                                                  
CONECT   17    5   12   27                                                  
CONECT   18    8   19   20                                                  
CONECT   19    7   18   27                                                  
CONECT   20   12   18   28                                                  
CONECT   21    9   30   31   42                                             
CONECT   22   14   29   33   43                                             
CONECT   23   10   28   41   44                                             
CONECT   24   11   33   34                                                  
CONECT   25   13   35   36                                                  
CONECT   26   15   16   27                                                  
CONECT   27   17   19   26                                                  
CONECT   28   20   23   37   45                                             
CONECT   29   22   32   38                                                  
CONECT   30   21   39   40                                                  
CONECT   31   21                                                            
CONECT   32   13   29                                                       
CONECT   33   22   24                                                       
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   30                                                            
CONECT   41   14   23                                                       
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   28                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0060423
HETATM    1  N1  UNL     1      -5.797   2.940  -0.256  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.460   2.027   0.599  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.859   0.696   0.805  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.671  -0.207  -0.344  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.801   0.345  -1.396  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.366   1.344  -2.225  1.00  0.00           O  
HETATM    7  N2  UNL     1      -3.614   0.036  -1.648  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.690  -0.869  -1.104  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.070  -0.394   0.204  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.190   1.171  -0.043  1.00  0.00           S  
HETATM   11  C7  UNL     1       0.226   0.839  -1.139  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.929   2.102  -1.363  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.191   2.367  -1.118  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.040   1.337  -0.563  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.471   0.117  -0.317  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.262  -0.899   0.216  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.594  -0.701   0.498  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.380  -1.715   1.029  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.703  -1.527   1.312  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.266  -0.307   1.064  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.596  -0.041   1.323  1.00  0.00           C  
HETATM   22  C18 UNL     1       9.195   1.176   1.086  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.405   2.165   0.563  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.053   1.947   0.282  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.301   2.961  -0.240  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.941   2.774  -0.533  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.373   1.552  -0.286  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.161   0.534   0.247  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.500   0.717   0.535  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.062  -0.240  -0.565  1.00  0.00           C  
HETATM   31  O2  UNL     1       1.078  -1.321  -1.470  1.00  0.00           O  
HETATM   32  C27 UNL     1      -3.115  -2.261  -0.932  1.00  0.00           C  
HETATM   33  O3  UNL     1      -3.629  -2.922  -2.048  1.00  0.00           O  
HETATM   34  N3  UNL     1      -3.024  -2.870   0.204  1.00  0.00           N  
HETATM   35  C28 UNL     1      -3.419  -4.222   0.440  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.280  -5.174   0.409  1.00  0.00           C  
HETATM   37  O4  UNL     1      -1.098  -4.813   0.195  1.00  0.00           O  
HETATM   38  O5  UNL     1      -2.533  -6.517   0.624  1.00  0.00           O  
HETATM   39  C30 UNL     1      -6.583   2.659   1.964  1.00  0.00           C  
HETATM   40  O6  UNL     1      -6.114   3.798   2.137  1.00  0.00           O  
HETATM   41  O7  UNL     1      -7.194   2.015   3.009  1.00  0.00           O  
HETATM   42  H1  UNL     1      -5.124   3.586   0.232  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.424   3.562  -0.809  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.534   1.967   0.239  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.880   0.809   1.370  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.506   0.174   1.582  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.631  -0.600  -0.767  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.156  -1.151   0.006  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.944   1.687  -3.054  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.811  -0.919  -1.827  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.315  -1.153   0.492  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.800  -0.333   1.021  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.232   0.532  -2.119  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.323   2.916  -1.784  1.00  0.00           H  
HETATM   55  H14 UNL     1       2.551   3.358  -1.344  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.853  -1.883   0.427  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.918  -2.671   1.217  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.297  -2.317   1.720  1.00  0.00           H  
HETATM   59  H18 UNL     1       9.200  -0.829   1.734  1.00  0.00           H  
HETATM   60  H19 UNL     1      10.247   1.342   1.306  1.00  0.00           H  
HETATM   61  H20 UNL     1       8.870   3.121   0.375  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.721   3.938  -0.446  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.373   3.572  -0.938  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.659  -0.681   0.389  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.490  -1.006  -2.297  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.088  -3.651  -2.497  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.824  -4.271   1.490  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.241  -4.571  -0.213  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.024  -7.043  -0.068  1.00  0.00           H  
HETATM   70  H29 UNL     1      -8.185   1.896   3.082  1.00  0.00           H  
CONECT    1    2   42   43
CONECT    2    3   39   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    7    7
CONECT    6   49
CONECT    7    8
CONECT    8    9   32   50
CONECT    9   10   51   52
CONECT   10   11
CONECT   11   12   30   53
CONECT   12   13   13   54
CONECT   13   14   55
CONECT   14   15   15   27
CONECT   15   16   30
CONECT   16   17   17   56
CONECT   17   18   28
CONECT   18   19   19   57
CONECT   19   20   58
CONECT   20   21   21   29
CONECT   21   22   59
CONECT   22   23   23   60
CONECT   23   24   61
CONECT   24   25   25   29
CONECT   25   26   62
CONECT   26   27   27   63
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   64
CONECT   31   65
CONECT   32   33   34   34
CONECT   33   66
CONECT   34   35
CONECT   35   36   67   68
CONECT   36   37   37   38
CONECT   38   69
CONECT   39   40   40   41
CONECT   41   70
END

HMDB0060423
     RDKit          3D
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
 70 74  0  0  0  0  0  0  0  0999 V2000
   -5.7971    2.9396   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    2.0267    0.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.6956    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -0.2075   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.3448   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    1.3438   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.0356   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -0.8687   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0704   -0.3944    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.1710   -0.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.8390   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.1019   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    2.3666   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.3369   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.1174   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -0.8986    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.7011    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -1.7153    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.5273    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -0.3073    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -0.0407    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1950    1.1762    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    2.1654    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    1.9474    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    2.9614   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.7741   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.5517   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.5342    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    0.7174    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.2397   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.3214   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2609   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -2.9225   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -2.8704    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -4.2217    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -5.1737    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -4.8127    0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -6.5169    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    2.6590    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136    3.7985    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    2.0153    3.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    3.5865    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    3.5618   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345    1.9673    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.8088    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1735    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -0.5996   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.1514    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.6866   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -0.9192   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1526    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.3325    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.5324   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    2.9165   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    3.3575   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.8829    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -2.6711    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -2.3173    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -0.8291    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    1.3424    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698    3.1208    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205    3.9379   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    3.5719   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.6806    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.0059   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -3.6511   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -4.2706    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -4.5713   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -7.0431   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853    1.8959    3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
 30 11  1  0
 27 14  1  0
 28 17  1  0
 29 20  1  0
 29 24  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 38 69  1  0
 41 70  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₃₀H₂₉N₃O₇S

Average Mass

575.632

Monoisotopic Mass

575.172620987

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1

InChI Key

GODDWIDSELPRPA-QMIJOYDGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Pyrene
Phenanthrol
Glutamine or derivatives
Phenanthrene
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Naphthalene
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid
L-alpha-amino acid
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Amino acid or derivatives
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

glutathione derivative (CHEBI:34479 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	0.06	ALOGPS
logP	0.65	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	154.77 m³·mol⁻¹	ChemAxon
Polarizability	59.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3090080000-8519d7cf79a00a63518e	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-5091037000-e136a14541d7a630c317	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ac1-2011390000-c17170d5dab2882630a3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9013520000-f614b00b9f7be9b2dff8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9032100000-788866d98b35d7db56e0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kn9-0023090000-8d4f41ebf042a44dbbb3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-0196020000-280209a3923d7422853d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-2942000000-61ab057e31d6584c15b3	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	274.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	273.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	484.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	439.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	415.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	174.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1396.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	437.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	275.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	197.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	240.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	161.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	154.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	280.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	81.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	326.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1483.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	587.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	standard non polar	2025-10-23	1652.46
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_2	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C3=C45	standard non polar	2025-10-23	965.047
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	1387.6
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	1821.16
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	standard non polar	2025-10-23	944.229
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O	standard non polar	2025-10-23	1369.82
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_7	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2401.94
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_8	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	standard non polar	2025-10-23	2239.06
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_9	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	792.773
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_10	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2136.18
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_11	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	953.714
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_12	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	standard non polar	2025-10-23	1072.23
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_13	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	2735.95
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	1360.61
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O	standard non polar	2025-10-23	1238.6
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_16	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	2753.77
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_17	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2664.01
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_18	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2469.83
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_19	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	732.669
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1982.38
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2294.63
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_22	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2150.37
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_23	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	311.263
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_24	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2912.24
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2524.08
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_26	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1019.61
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_27	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2557.71
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_28	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1996.46
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_29	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2149.49
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_30	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	-688.394
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_31	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1785.55
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_32	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	5339.63
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_33	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	standard non polar	2025-10-23	3222.12
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_34	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2061.62
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_35	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2161.34
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_36	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2414.48
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_37	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	3456.79
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_38	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2524.13
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_39	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2326.42
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_40	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C=CC1SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)C3=C45	standard non polar	2025-10-23	1637.1
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_41	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2110.55
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_42	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1989.31
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_43	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1415.1
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_44	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1675.87
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_45	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	129.556
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_46	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2685.09
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_47	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1630.58
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_48	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2267.05
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_49	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1566.2
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_50	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2080.7
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_51	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1184.61
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_52	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2079.17
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_53	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3210.19
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_54	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2056.96
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_55	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2136.73
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_56	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1971.35
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_57	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2047.78
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_58	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	standard non polar	2025-10-23	1629.46
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_59	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2263.39
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_60	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2806.1
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_61	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2423.0
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_62	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3433.28
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_63	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1399.53
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_64	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1686.56
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_65	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	902.145
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_66	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	-10.5665
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_67	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	3812.14
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_68	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1972.63
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_69	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	880.735
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_70	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1840.9
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_71	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2581.13
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_72	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2651.11
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	standard polar	2025-10-23	2459.89
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_2	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C3=C45	standard polar	2025-10-23	2894.49
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	2550.16
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	3116.69
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	standard polar	2025-10-23	1984.96
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O	standard polar	2025-10-23	3675.09
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_7	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	3618.84
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_8	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	standard polar	2025-10-23	3126.9
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_9	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	3303.47
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_10	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	3367.16
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_11	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1407.55
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_12	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	standard polar	2025-10-23	3100.06
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_13	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	2669.78
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	2924.19
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O	standard polar	2025-10-23	1006.26
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_16	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	1519.02
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_17	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2329.03
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_18	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2793.93
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_19	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3298.93
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1167.75
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1546.83
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_22	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	2191.97
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_23	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2793.66
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_24	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	913.923
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3333.4
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_26	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2414.53
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_27	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1445.11
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_28	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2619.67
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_29	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1677.58
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_30	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2579.29
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_31	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1516.83
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_32	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1262.36
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_33	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	standard polar	2025-10-23	2691.35
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_34	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	-31.9338
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_35	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3283.51
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_36	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	371.42
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_37	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	1718.97
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_38	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1342.84
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_39	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	563.937
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_40	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C=CC1SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)C3=C45	standard polar	2025-10-23	1907.57
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_41	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1298.59
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_42	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2651.21
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_43	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1519.79
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_44	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1161.93
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_45	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1879.29
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_46	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	642.706
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_47	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2264.98
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_48	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1199.73
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_49	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2835.13
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_50	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2484.27
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_51	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1420.0
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_52	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3026.0
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_53	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	-50.8451
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_54	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1660.44
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_55	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	3062.35
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_56	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2017.63
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_57	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	3080.84
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_58	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	standard polar	2025-10-23	550.731
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_59	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2538.7
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_60	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1643.96
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_61	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1719.16
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_62	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1888.64
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_63	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1567.56
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_64	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1570.63
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_65	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2305.24
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_66	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1827.4
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_67	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3047.52
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_68	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1986.11
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_69	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2827.02
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_70	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3550.1
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_71	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3262.6
Gas Chromatography	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene_TMS_72	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2623.46

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192428	Glutathione S-transferase Mu 2	Enzyme	P28161	Homo sapiens
MMDBp0192431	Glutathione S-transferase Mu 1	Enzyme	P09488	Homo sapiens
MMDBp0192433	Glutathione S-transferase kappa 1	Enzyme	Q9Y2Q3	Homo sapiens
MMDBp0192434	Microsomal glutathione S-transferase 3	Enzyme	O14880	Homo sapiens
MMDBp0192435	Glutathione S-transferase Mu 3	Enzyme	P21266	Homo sapiens
MMDBp0192436	Glutathione S-transferase A1	Enzyme	P08263	Homo sapiens
MMDBp0192438	Microsomal glutathione S-transferase 1	Enzyme	P10620	Homo sapiens
MMDBp0192439	Glutathione S-transferase Mu 4	Enzyme	Q03013	Homo sapiens
MMDBp0192440	Glutathione S-transferase Mu 5	Enzyme	P46439	Homo sapiens
MMDBp0192441	Microsomal glutathione S-transferase 2	Enzyme	Q99735	Homo sapiens
MMDBp0192442	Glutathione S-transferase omega-1	Enzyme	P78417	Homo sapiens
MMDBp0192443	Glutathione S-transferase A5	Enzyme	Q7RTV2	Homo sapiens
MMDBp0192444	Glutathione S-transferase A2	Enzyme	P09210	Homo sapiens
MMDBp0192446	Glutathione S-transferase A3	Enzyme	Q16772	Homo sapiens
MMDBp0192447	Glutathione S-transferase A4	Enzyme	O15217	Homo sapiens
MMDBp0192451	Glutathione S-transferase omega-2	Enzyme	Q9H4Y5	Homo sapiens
MMDBp0192452	Glutathione S-transferase theta-1	Unknown	P30711	Homo sapiens
MMDBp0192454	Glutathione S-transferase P	Enzyme	P09211	Homo sapiens
MMDBp0196825	Glutathione S-transferase theta-2B	Unknown	P0CG30

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Formaldehyde assimilation ribulose monophosphate (RuMP) pathway		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Klebsiella pneumoniae Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Bacillus amyloliquefaciens Streptococcus pneumoniae Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Streptococcus pneumoniae TIGR4 Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides eggerthii Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bifidobacterium Bifidum Bifidobacterium adolescentis Bifidobacterium adolescentis ATCC 15703 Bifidobacterium bifidum BGN4 Bifidobacterium bifidum PRL2010 Bifidobacterium longum Bifidobacterium longum DJO10A Bifidobacterium longum NCC2705 Bifidobacterium longum subsp. longum JDM301 Bifidobacterium mongoliense DSM 21395 Bifidobacterium thermophilum RBL67 Blautia obeum A2-162 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Enterococcus faecalis Enterococcus hirae ATCC 9790 Eubacterium rectale ATCC 33656 Lactobacillus paracasei Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Parabacteroides goldsteinii dnLKV18 Ruminococcus torques L2-14 lactobacillus crispatus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Syntrophomonas wolfei Desulfovibrio salexigens Staphylococcus epidermidis Streptococcus sanguinis Streptococcus mutans Streptococcus agalactiae Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus equi Streptococcus uberis Enterococcus gallinarum Bacillus licheniformis Priestia megaterium Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Weissella confusa Lactobacillus plantarum Lactobacillus sakei Lactobacillus salivarius Listeria monocytogenes Actinomyces viscosus Bifidobacterium angulatum Corynebacterium glutamicum Desulfobacterium autotrophicum Thermotoga neapolitana Roseobacter denitrificans Bifidobacterium pseudocatenulatum Staphylococcus lugdunensis Campylobacter upsaliensis Mycoplasma penetrans Neisseria subflava Staphylococcus saprophyticus Pelobacter propionicus Caldicellulosiruptor bescii Enterococcus avium Enterococcus casseliflavus Leptotrichia buccalis Streptococcus cristatus Enterococcus durans Blautia hydrogenotrophica Desulfotomaculum reducens Burkholderia vietnamiensis Holdemania filiformis Enterobacter cancerogenus Streptococcus constellatus Bifidobacterium gallicum Bacillus clausii Bacillus pseudofirmus Clostridium methylpentosum Achromobacter xylosoxidans Burkholderia multivorans Burkholderia cenocepacia Actinomyces urogenitalis Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Burkholderia ambifaria Alicycliphilus denitrificans Methylocella silvestris Escherichia albertii Subdoligranulum variabile Lactobacillus antri Streptococcus pseudopneumoniae Geobacter lovleyi Streptococcus gallolyticus Bacteroides fluxus Bacteroides faecis Bifidobacterium animalis Bifidobacterium breve Bifidobacterium catenulatum Campylobacter coli Campylobacter jejuni Clostridium beijerinckii Enterococcus faecium Enterococcus hirae Klebsiella variicola Lactobacillus rhamnosus Parabacteroides goldsteinii Streptococcus parasanguinis Streptococcus suis Rothia dentocariosa Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Bacillus megaterium QM B1551 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bifidobacterium animalis subsp. lactis AD011 Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. jejuni 81-176 Campylobacter jejuni subsp. doylei 269.97 Citrobacter koseri ATCC BAA-895 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Lactobacillus plantarum WCFS1 Lactobacillus salivarius UCC118 Lactobacillus sakei subsp. sakei 23K Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris SK11 Lactococcus lactis subsp. cremoris MG1363 Laribacter hongkongensis HLHK9 Leptotrichia buccalis C-1013-b Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Micrococcus luteus NCTC 2665 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria gonorrhoeae NCCP11945 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Bifidobacterium animalis subsp. lactis CNCM I-2494 Pediococcus pentosaceus ATCC 25745 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rothia dentocariosa ATCC 17931 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Streptococcus agalactiae 2603V/R Streptococcus mutans UA159 Streptococcus agalactiae NEM316 Streptococcus pyogenes MGAS9429 Streptococcus pneumoniae D39 Streptococcus sanguinis SK36 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Streptococcus pneumoniae JJA Streptococcus equi subsp. equi 4047 Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides ovatus ATCC 8483 Bacteroides uniformis ATCC 8492 Bacteroides sp. 1_1_14 Bacteroides sp. D2 Bacteroides sp. D20 Butyricimonas virosa Bacteroides dorei DSM 17855 Spirosoma linguale Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Laribacter hongkongensis Eikenella corrodens Eikenella corrodens ATCC 23834 Neisseria cinerea ATCC 14685 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Methyloversatilis universalis Methyloversatilis universalis FAM5 Bilophila wadsworthia 3_1_6 Campylobacter upsaliensis JV21 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Francisella tularensis Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Brachyspira pilosicoli B2904 Bifidobacterium stercoris JCM 15918 Bifidobacterium angulatum DSM 20098 = JCM 7096 Bifidobacterium boum Bifidobacterium catenulatum DSM 16992 = JCM 1194 = LMG 11043 Bifidobacterium gallicum DSM 20093 = LMG 11596 Bifidobacterium longum subsp. infantis CCUG 52486 Bifidobacterium mongoliense Bifidobacterium pseudocatenulatum DSM 20438 = JCM 1200 = LMG 10505 Bifidobacterium thermacidophilum Bifidobacterium thermophilum Scardovia inopinata F0304 Gordonia terrae C-6 Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Rothia aeria F0474 Cellulosimicrobium cellulans Propionibacterium Streptomyces avermitilis Thermomonospora curvata Atopobium minutum 10063974 Olsenella profusa F0195 Collinsella intestinalis DSM 13280 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Listeria monocytogenes 10403S Paenibacillus lactis 154 Abiotrophia defectiva Abiotrophia defectiva ATCC 49176 Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus paracasei subsp. paracasei 8700:2 Lactobacillus rhamnosus LMS2-1 Lactobacillus salivarius DSM 20555 = ATCC 11741 Lactobacillus antri DSM 16041 Pediococcus acidilactici DSM 20284 Pediococcus pentosaceus Oenococcus oeni Weissella paramesenteroides Weissella paramesenteroides ATCC 33313 Lactococcus garvieae Streptococcus constellatus subsp. pharyngis SK1060 = CCUG 46377 Streptococcus equi subsp. zooepidemicus H70 Streptococcus equi subsp. zooepidemicus MGCS10565 Streptococcus vestibularis F0396 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Anaerofustis stercorihominis Anaerofustis stercorihominis DSM 17244 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 [Ruminococcus] lactaris ATCC 29176 Oribacterium sinus F0268 Pseudoflavonifractor capillosus ATCC 29799 Subdoligranulum variabile DSM 15176 [Clostridium] leptum DSM 753 [Bacteroides] pectinophilus ATCC 43243 [Clostridium] innocuum 2959 Holdemania filiformis DSM 12042 Kandleria vitulina DSM 20405 Acidaminococcus intestini Phascolarctobacterium succinatutens YIT 12067 Anaerococcus vaginalis ATCC 51170 Streptomyces coelicolor A3(2) Ralstonia eutropha H16 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Corynebacterium glutamicum ATCC 13032 Clostridioides difficile 630 Clostridioides difficile NAP08 Bifidobacterium longum subsp. infantis Bifidobacterium longum subsp. longum Streptococcus mitis B6 Streptococcus parasanguinis ATCC 15912 Streptococcus pasteurianus ATCC 43144 Streptococcus suis GZ1 Alkaliphilus metalliredigens QYMF Amycolatopsis mediterranei U32 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Bifidobacterium dentium Bd1 Caldicellulosiruptor bescii DSM 6725 Carboxydothermus hydrogenoformans Z-2901 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Conexibacter woesei DSM 14684 Corynebacterium glutamicum R Deinococcus geothermalis DSM 11300 Desulfotomaculum reducens MI-1 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Frankia sp. EuI1c Gardnerella vaginalis ATCC 14019 Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Kineococcus radiotolerans SRS30216 Kribbella flavida DSM 17836 Listeria innocua Clip11262 Macrococcus caseolyticus JCSC5402 Mycobacterium ulcerans Agy99 Mycobacterium abscessus ATCC 19977 Nocardioides sp. JS614 Oceanobacillus iheyensis HTE831 Bacillus tusciae DSM 2912 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Renibacterium salmoninarum ATCC 33209 Rhodococcus jostii RHA1 Rhodococcus equi 103S Sanguibacter keddieii DSM 10542 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus equi subsp. zooepidemicus Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Paraburkholderia graminis C4D1M Schaalia turicensis ACS-279-V-Col4 Rhodococcus hoagii ATCC 33707 Absiella dolichum DSM 3991 Holdemanella biformis DSM 3989 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Cellulophaga algicola DSM 14237 Cellvibrio gilvus ATCC 13127 Chitinophaga pinensis DSM 2588 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Deinococcus deserti VCD115 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfomicrobium baculatum DSM 4028 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Francisella tularensis subsp. holarctica LVS Geobacter lovleyi SZ Gluconobacter oxydans 621H Hahella chejuensis KCTC 2396 Halorhabdus utahensis DSM 12940 Halorhodospira halophila SL1 Halothermothrix orenii H 168 Helicobacter mustelae 12198 Herminiimonas arsenicoxydans Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leadbetterella byssophila DSM 17132 Leptothrix cholodnii SP-6 Marinobacter aquaeolei VT8 Marinomonas posidonica IVIA-Po-181 Meiothermus silvanus DSM 9946 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Mycoplasma penetrans HF-2 Mycoplasma agalactiae PG2 Mycoplasma bovis PG45 Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Novosphingobium aromaticivorans DSM 12444 Chromobacterium violaceum ATCC 12472 Syntrophomonas wolfei subsp. wolfei str. Goettingen Opitutus terrae PB90-1 Dictyoglomus thermophilum H-6-12 Mycoplasma fermentans M64 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pelobacter propionicus DSM 2379 Petrotoga mobilis SJ95 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychrobacter cryohalolentis K5 Psychromonas ingrahamii 37 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopirellula baltica SH 1 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Segniliparus rotundus DSM 44985 Shewanella sediminis HAW-EB3 Shewanella woodyi ATCC 51908 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Streptobacillus moniliformis DSM 12112 Syntrophobacter fumaroxidans MPOB Teredinibacter turnerae T7901 Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Xanthobacter autotrophicus Py2 Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Zunongwangia profunda SM-A87 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Hungatella hathewayi DSM 13479

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0060423

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128364

KEGG Compound ID

C14856

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954069

PDB ID

Not Available

ChEBI ID

34479

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Showing metabocard for 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene (MMDBc0030034)

MOL for #<Metabolite:0x00007f9ac4ce8568>

3D MOL for #<Metabolite:0x00007f9ac4ce8568>

3D SDF for #<Metabolite:0x00007f9ac4ce8568>

3D-SDF for #<Metabolite:0x00007f9ac4ce8568>

PDB for #<Metabolite:0x00007f9ac4ce8568>

3D PDB for #<Metabolite:0x00007f9ac4ce8568>

SMILES for #<Metabolite:0x00007f9ac4ce8568>

INCHI for #<Metabolite:0x00007f9ac4ce8568>

Structure for #<Metabolite:0x00007f9ac4ce8568>

3D Structure for #<Metabolite:0x00007f9ac4ce8568>