MiMeDB: Showing metabocard for Bacilosarcin A (MMDBc0018924)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:04:30 UTC

Update Date

2025-10-07 16:06:54 UTC

Metabolite ID

MMDBc0018924

Metabolite Identification

Common Name

Bacilosarcin A

Description

Bacilosarcin A is a member of the isocoumarin chemical class, characterized by a fused benzene and lactone ring structure. This compound is produced by Bacillus subtilis and is noted for its involvement in various biosynthetic pathways, particularly those related to the synthesis of isocoumarin-type compounds. The draft genome sequence of Bacillus subtilis TP-B0611 reveals its capacity to produce bacilosarcin and related metabolites (PMID:27738042 ). Furthermore, research has identified novel analogs of bacilosarcin, showcasing the compound's structural diversity and potential for further exploration (PMID:22412803 ). Bacilosarcin A has garnered attention for its biological activity, particularly its antiplasmodial effects, where it demonstrated low micromolar activity (IC(50) = 2.2 μM) against Plasmodium species (PMID:22368402 ). This highlights its role in the complex interactions of marine-derived bacteria and their potential applications in pharmacology, as bacilosarcin A has been implicated as a key contributor to the antiplasmodial activity observed in extracts from Bacillus sp. (PMID:22368402 ). Overall, bacilosarcin A represents a significant compound within the isocoumarin class, with notable implications for both chemistry and biology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111042D          

 40 43  0  0  1  0            999 V2000
    6.0544    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    9.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    9.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    9.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    8.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    8.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    8.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    7.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5889    5.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9032    8.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    7.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5110    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    8.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    5.4731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    4.8898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7210    6.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    7.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    3.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    3.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3043    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    4.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    7.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    5.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    6.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    6.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    7.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    8.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    6.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    7.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    5.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  1  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  6  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  6  0  0  0
 24  4  1  1  0  0  0
 24 23  1  0  0  0  0
 13 25  1  1  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  2  0  0  0  0
 27 23  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 19 30  1  6  0  0  0
 21 31  1  4  0  0  0
 32 22  2  0  0  0  0
 24 33  1  6  0  0  0
 34 16  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  6  0  0  0
 16 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END


  Mrv1652305152111042D          

 40 43  0  0  1  0            999 V2000
    6.0544    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    9.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    9.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    9.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    8.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    8.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    8.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    7.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5889    5.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9032    8.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    7.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5110    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    8.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    5.4731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    4.8898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7210    6.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    7.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    3.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    3.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3043    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    4.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    7.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    5.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    6.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    6.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    7.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    8.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    6.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    7.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    5.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  1  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  6  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  6  0  0  0
 24  4  1  1  0  0  0
 24 23  1  0  0  0  0
 13 25  1  1  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  2  0  0  0  0
 27 23  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 19 30  1  6  0  0  0
 21 31  1  4  0  0  0
 32 22  2  0  0  0  0
 24 33  1  6  0  0  0
 34 16  1  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  6  0  0  0
 16 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018924

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(O)=CC=C2)C(=O)O1)[C@@]1([H])O[C@](C)(O)[C@]2(C)N[C@@]1([H])CC(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O8/c1-11(2)8-13(16-9-12-6-5-7-15(28)18(12)22(32)34-16)25-21(31)19(30)20-14-10-17(29)27-23(3,26-14)24(4,33)35-20/h5-7,11,13-14,16,19-20,26,28,30,33H,8-10H2,1-4H3,(H,25,31)(H,27,29)/t13-,14-,16-,19-,20-,23+,24-/m0/s1

> <INCHI_KEY>
FNOUTZPNCRDLBF-LRFYNWOCSA-N

> <FORMULA>
C24H33N3O8

> <MOLECULAR_WEIGHT>
491.541

> <EXACT_MASS>
491.226765035

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22637541748634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.8647778630898295

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.201392496537806

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4031890411893997

> <JCHEM_PKA_STRONGEST_BASIC>
3.853314017481252

> <JCHEM_POLAR_SURFACE_AREA>
173.42999999999998

> <JCHEM_REFRACTIVITY>
123.50519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      11.302  16.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.611  13.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.833   4.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.782   6.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.376  18.451   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864  18.053   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.287  17.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.725  15.369   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.750  16.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.410   9.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.213  14.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.263  16.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.636  14.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.833   9.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.686  15.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.149  14.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.821   7.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.174  15.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.344  10.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.255   9.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.946  11.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.572  13.989   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.833   5.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.255   6.282   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.035  12.793   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.330   7.705   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       3.410   6.282   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.597  14.786   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.281   7.705   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.832   9.818   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.458  12.103   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.483  12.900   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.456   4.755   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.060  13.590   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.845   7.705   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.238  15.768   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.833  11.257   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.547  13.192   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.857  10.615   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.166   8.039   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   15                                                       
CONECT    8   11   13                                                       
CONECT    9   12   16                                                       
CONECT   10   14   17                                                       
CONECT   11    1    2    8                                                  
CONECT   12    6    9   18                                                  
CONECT   13    8   16   25   36                                             
CONECT   14   10   20   26   37                                             
CONECT   15    7   18   28                                                  
CONECT   16    9   13   34   38                                             
CONECT   17   10   27   29                                                  
CONECT   18   12   15   22                                                  
CONECT   19   20   21   30   39                                             
CONECT   20   14   19   35   40                                             
CONECT   21   19   25   31                                                  
CONECT   22   18   32   34                                                  
CONECT   23    3   24   26   27                                             
CONECT   24    4   23   33   35                                             
CONECT   25   13   21                                                       
CONECT   26   14   23                                                       
CONECT   27   17   23                                                       
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   19                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   24                                                            
CONECT   34   16   22                                                       
CONECT   35   20   24                                                       
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₃₃N₃O₈

Average Mass

491.541

Monoisotopic Mass

491.226765035

IUPAC Name

(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid

Traditional Name

(2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(O)=CC=C2)C(=O)O1)[C@@]1([H])O[C@](C)(O)[C@]2(C)N[C@@]1([H])CC(O)=N2

InChI Identifier

InChI=1S/C24H33N3O8/c1-11(2)8-13(16-9-12-6-5-7-15(28)18(12)22(32)34-16)25-21(31)19(30)20-14-10-17(29)27-23(3,26-14)24(4,33)35-20/h5-7,11,13-14,16,19-20,26,28,30,33H,8-10H2,1-4H3,(H,25,31)(H,27,29)/t13-,14-,16-,19-,20-,23+,24-/m0/s1

InChI Key

FNOUTZPNCRDLBF-LRFYNWOCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
1,3-diazinane
Morpholine
Oxazinane
Benzenoid
Vinylogous acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Hemiacetal
Lactam
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Oxacycle
Azacycle
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.074 g/L	ALOGPS
logP	0.57	ALOGPS
logP	1.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.4	ChemAxon
pKa (Strongest Basic)	3.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.51 m³·mol⁻¹	ChemAxon
Polarizability	49.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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 (eluted)	2025-10-23	190.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	110.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	477.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	421.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	424.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	163.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2017.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	91.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	320.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	209.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	160.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	147.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	132.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	31.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	212.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	98.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	323.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1335.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	839.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Bacilosarcin A_TMS_1	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1343.72
Gas Chromatography	Bacilosarcin A_TMS_2	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1467.12
Gas Chromatography	Bacilosarcin A_TMS_3	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1993.92
Gas Chromatography	Bacilosarcin A_TMS_4	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1122.24
Gas Chromatography	Bacilosarcin A_TMS_5	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1218.23
Gas Chromatography	Bacilosarcin A_TMS_6	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2231.83
Gas Chromatography	Bacilosarcin A_TMS_7	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2071.88
Gas Chromatography	Bacilosarcin A_TMS_8	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1825.34
Gas Chromatography	Bacilosarcin A_TMS_9	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1843.35
Gas Chromatography	Bacilosarcin A_TMS_10	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1375.63
Gas Chromatography	Bacilosarcin A_TMS_11	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2199.72
Gas Chromatography	Bacilosarcin A_TMS_12	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1846.09
Gas Chromatography	Bacilosarcin A_TMS_13	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2048.96
Gas Chromatography	Bacilosarcin A_TMS_14	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	3364.05
Gas Chromatography	Bacilosarcin A_TMS_15	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2312.71
Gas Chromatography	Bacilosarcin A_TMS_16	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1614.68
Gas Chromatography	Bacilosarcin A_TMS_17	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2492.33
Gas Chromatography	Bacilosarcin A_TMS_18	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1421.36
Gas Chromatography	Bacilosarcin A_TMS_19	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	4090.68
Gas Chromatography	Bacilosarcin A_TMS_20	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1858.19
Gas Chromatography	Bacilosarcin A_TMS_21	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1597.95
Gas Chromatography	Bacilosarcin A_TMS_22	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1624.1
Gas Chromatography	Bacilosarcin A_TMS_23	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1889.88
Gas Chromatography	Bacilosarcin A_TMS_24	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2499.83
Gas Chromatography	Bacilosarcin A_TMS_25	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1920.81
Gas Chromatography	Bacilosarcin A_TMS_26	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1721.91
Gas Chromatography	Bacilosarcin A_TMS_27	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1816.17
Gas Chromatography	Bacilosarcin A_TMS_28	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2440.72
Gas Chromatography	Bacilosarcin A_TMS_29	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	3105.88
Gas Chromatography	Bacilosarcin A_TMS_30	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2616.89
Gas Chromatography	Bacilosarcin A_TMS_31	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2130.18
Gas Chromatography	Bacilosarcin A_TMS_32	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2110.89
Gas Chromatography	Bacilosarcin A_TMS_33	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	3110.88
Gas Chromatography	Bacilosarcin A_TMS_34	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2631.27
Gas Chromatography	Bacilosarcin A_TMS_35	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1498.15
Gas Chromatography	Bacilosarcin A_TMS_36	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1571.73
Gas Chromatography	Bacilosarcin A_TMS_37	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1839.16
Gas Chromatography	Bacilosarcin A_TMS_38	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1134.3
Gas Chromatography	Bacilosarcin A_TMS_39	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1894.33
Gas Chromatography	Bacilosarcin A_TMS_40	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2271.22
Gas Chromatography	Bacilosarcin A_TMS_41	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2478.39
Gas Chromatography	Bacilosarcin A_TMS_42	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2851.52
Gas Chromatography	Bacilosarcin A_TMS_43	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1383.21
Gas Chromatography	Bacilosarcin A_TMS_44	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1440.17
Gas Chromatography	Bacilosarcin A_TMS_45	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2384.05
Gas Chromatography	Bacilosarcin A_TMS_46	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2768.93
Gas Chromatography	Bacilosarcin A_TMS_47	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2329.94
Gas Chromatography	Bacilosarcin A_TMS_48	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2485.0
Gas Chromatography	Bacilosarcin A_TMS_49	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1237.0
Gas Chromatography	Bacilosarcin A_TMS_50	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	685.682
Gas Chromatography	Bacilosarcin A_TMS_51	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1080.05
Gas Chromatography	Bacilosarcin A_TMS_52	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2043.21
Gas Chromatography	Bacilosarcin A_TMS_53	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	1659.22
Gas Chromatography	Bacilosarcin A_TMS_54	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1967.66
Gas Chromatography	Bacilosarcin A_TMS_55	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1930.28
Gas Chromatography	Bacilosarcin A_TMS_56	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2175.18
Gas Chromatography	Bacilosarcin A_TMS_57	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1531.89
Gas Chromatography	Bacilosarcin A_TMS_58	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard non polar	2025-10-23	2519.05
Gas Chromatography	Bacilosarcin A_TMS_59	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	296.579
Gas Chromatography	Bacilosarcin A_TMS_60	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	3412.08
Gas Chromatography	Bacilosarcin A_TMS_61	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1641.86
Gas Chromatography	Bacilosarcin A_TMS_62	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1323.03
Gas Chromatography	Bacilosarcin A_TMS_1	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1292.83
Gas Chromatography	Bacilosarcin A_TMS_2	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2063.1
Gas Chromatography	Bacilosarcin A_TMS_3	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	658.476
Gas Chromatography	Bacilosarcin A_TMS_4	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2685.57
Gas Chromatography	Bacilosarcin A_TMS_5	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1494.64
Gas Chromatography	Bacilosarcin A_TMS_6	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1962.48
Gas Chromatography	Bacilosarcin A_TMS_7	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	3061.73
Gas Chromatography	Bacilosarcin A_TMS_8	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1770.46
Gas Chromatography	Bacilosarcin A_TMS_9	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2062.16
Gas Chromatography	Bacilosarcin A_TMS_10	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2121.02
Gas Chromatography	Bacilosarcin A_TMS_11	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1046.32
Gas Chromatography	Bacilosarcin A_TMS_12	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2546.11
Gas Chromatography	Bacilosarcin A_TMS_13	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2081.05
Gas Chromatography	Bacilosarcin A_TMS_14	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	355.981
Gas Chromatography	Bacilosarcin A_TMS_15	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1635.72
Gas Chromatography	Bacilosarcin A_TMS_16	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1801.62
Gas Chromatography	Bacilosarcin A_TMS_17	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2165.77
Gas Chromatography	Bacilosarcin A_TMS_18	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1689.39
Gas Chromatography	Bacilosarcin A_TMS_19	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	3197.16
Gas Chromatography	Bacilosarcin A_TMS_20	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1257.57
Gas Chromatography	Bacilosarcin A_TMS_21	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2511.91
Gas Chromatography	Bacilosarcin A_TMS_22	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	3490.5
Gas Chromatography	Bacilosarcin A_TMS_23	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1865.42
Gas Chromatography	Bacilosarcin A_TMS_24	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1590.86
Gas Chromatography	Bacilosarcin A_TMS_25	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1339.06
Gas Chromatography	Bacilosarcin A_TMS_26	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1993.24
Gas Chromatography	Bacilosarcin A_TMS_27	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2614.99
Gas Chromatography	Bacilosarcin A_TMS_28	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2433.56
Gas Chromatography	Bacilosarcin A_TMS_29	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2374.99
Gas Chromatography	Bacilosarcin A_TMS_30	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1827.06
Gas Chromatography	Bacilosarcin A_TMS_31	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1850.63
Gas Chromatography	Bacilosarcin A_TMS_32	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1729.19
Gas Chromatography	Bacilosarcin A_TMS_33	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1870.0
Gas Chromatography	Bacilosarcin A_TMS_34	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2923.9
Gas Chromatography	Bacilosarcin A_TMS_35	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1927.96
Gas Chromatography	Bacilosarcin A_TMS_36	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2433.62
Gas Chromatography	Bacilosarcin A_TMS_37	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1528.97
Gas Chromatography	Bacilosarcin A_TMS_38	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1800.1
Gas Chromatography	Bacilosarcin A_TMS_39	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1794.38
Gas Chromatography	Bacilosarcin A_TMS_40	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1389.74
Gas Chromatography	Bacilosarcin A_TMS_41	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2121.43
Gas Chromatography	Bacilosarcin A_TMS_42	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2354.39
Gas Chromatography	Bacilosarcin A_TMS_43	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2550.6
Gas Chromatography	Bacilosarcin A_TMS_44	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	4188.88
Gas Chromatography	Bacilosarcin A_TMS_45	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2529.27
Gas Chromatography	Bacilosarcin A_TMS_46	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	528.862
Gas Chromatography	Bacilosarcin A_TMS_47	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	177.881
Gas Chromatography	Bacilosarcin A_TMS_48	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2762.23
Gas Chromatography	Bacilosarcin A_TMS_49	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2437.72
Gas Chromatography	Bacilosarcin A_TMS_50	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1753.21
Gas Chromatography	Bacilosarcin A_TMS_51	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1573.9
Gas Chromatography	Bacilosarcin A_TMS_52	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2399.26
Gas Chromatography	Bacilosarcin A_TMS_53	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	2320.51
Gas Chromatography	Bacilosarcin A_TMS_54	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1211.15
Gas Chromatography	Bacilosarcin A_TMS_55	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2355.3
Gas Chromatography	Bacilosarcin A_TMS_56	CC(C)C[C@H](N=C(O)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1875.36
Gas Chromatography	Bacilosarcin A_TMS_57	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	3516.44
Gas Chromatography	Bacilosarcin A_TMS_58	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O)=C2C(=O)O1	standard polar	2025-10-23	1866.99
Gas Chromatography	Bacilosarcin A_TMS_59	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	3883.67
Gas Chromatography	Bacilosarcin A_TMS_60	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	800.559
Gas Chromatography	Bacilosarcin A_TMS_61	CC(C)C[C@H](N=C(O)[C@@H](O[Si](C)(C)C)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2203.51
Gas Chromatography	Bacilosarcin A_TMS_62	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@@H](O)[C@H]1O[C@](C)(O[Si](C)(C)C)[C@@]2(C)N=C(O[Si](C)(C)C)C[C@@H]1N2[Si](C)(C)C)[C@@H]1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2071.89

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

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	Firmicutes	1	Human	Metabolic reconstruction

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00048627

Chemspider ID

27023652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24905973

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Bacilosarcin A (MMDBc0018924)

MOL for #<Metabolite:0x00007fc94db9def8>

3D MOL for #<Metabolite:0x00007fc94db9def8>

3D SDF for #<Metabolite:0x00007fc94db9def8>

3D-SDF for #<Metabolite:0x00007fc94db9def8>

PDB for #<Metabolite:0x00007fc94db9def8>

3D PDB for #<Metabolite:0x00007fc94db9def8>

SMILES for #<Metabolite:0x00007fc94db9def8>

INCHI for #<Metabolite:0x00007fc94db9def8>

Structure for #<Metabolite:0x00007fc94db9def8>

3D Structure for #<Metabolite:0x00007fc94db9def8>