MiMeDB: Showing metabocard for Molybdopterin guanine dinucleotide (MMDBc0030132)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:55:09 UTC

Update Date

2022-08-31 17:39:57 UTC

Metabolite ID

MMDBc0030132

Metabolite Identification

Common Name

Molybdopterin guanine dinucleotide

Description

Molybdopterin guanine dinucleotide is a member of the chemical class known as Purine Ribonucleoside Diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. It appears that the molybdopterin present in the nitrate reductase of a chlB mutant is converted to molybdopterin guanine dinucleotide during activation. (PMID 1459941 ) We propose therefore that MobB is an adapter protein that acts in concert with MobA to achieve the efficient biosynthesis and utilization of molybdopterin guanine dinucleotide. (PMID 12682065 )

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241207092D          

 47 51  0  0  0  0            999 V2000
  -10.4658   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5498   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -8.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841  -11.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7122   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635   -3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145  -11.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541   -8.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0447   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1310   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0470   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145  -10.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2071    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000  -11.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541   -9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6282    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856  -10.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2957    1.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711  -10.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1333   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991  -11.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6259   -0.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7145   -0.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000  -10.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8746    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856  -11.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991  -10.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098   -3.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -7.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -9.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4534    0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000  -12.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890   -5.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481   -5.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024   -6.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823   -4.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -7.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -9.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0548   -6.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685   -5.5395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3873   -6.8449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910   -1.7727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8846   -3.2643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2 40  1  0  0  0  0
  3  7  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  2  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 42  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  2  0  0  0  0
 13 47  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 30  1  0  0  0  0
 16 28  2  0  0  0  0
 16 34  1  0  0  0  0
 17 29  2  0  0  0  0
 17 35  1  0  0  0  0
 18 30  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 20 29  1  0  0  0  0
 36 44  1  0  0  0  0
 37 44  2  0  0  0  0
 38 45  1  0  0  0  0
 39 45  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

Structure #1
  Mrv0541 02241207092D          

 47 51  0  0  0  0            999 V2000
  -10.4658   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5498   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -8.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841  -11.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7122   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635   -3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145  -11.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541   -8.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0447   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1310   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0470   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145  -10.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2071    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000  -11.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541   -9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6282    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856  -10.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2957    1.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711  -10.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1333   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991  -11.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6259   -0.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7145   -0.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000  -10.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8746    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856  -11.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991  -10.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098   -3.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -7.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -9.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4534    0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000  -12.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890   -5.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481   -5.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024   -6.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823   -4.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -7.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -9.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0548   -6.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685   -5.5395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3873   -6.8449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910   -1.7727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8846   -3.2643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2 40  1  0  0  0  0
  3  7  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  2  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 42  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  2  0  0  0  0
 13 47  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 30  1  0  0  0  0
 16 28  2  0  0  0  0
 16 34  1  0  0  0  0
 17 29  2  0  0  0  0
 17 35  1  0  0  0  0
 18 30  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 20 29  1  0  0  0  0
 36 44  1  0  0  0  0
 37 44  2  0  0  0  0
 38 45  1  0  0  0  0
 39 45  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030132

> <DATABASE_NAME>
MIME

> <SMILES>
OC(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,25,31-33H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H4,21,23,26,28,34)

> <INCHI_KEY>
MNEQOJMCKOBWNR-UHFFFAOYSA-N

> <FORMULA>
C20H24N10O13P2S2

> <MOLECULAR_WEIGHT>
738.541

> <EXACT_MASS>
738.044095308

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
64.66263464935089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-hydroxy-4-(4-hydroxy-2-imino-1,2,5,8-tetrahydropteridin-6-yl)-3,4-disulfanylidenebutoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-2.9565893760526354

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.05999640858071

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.481970106942929

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000487135813

> <JCHEM_POLAR_SURFACE_AREA>
351.03000000000003

> <JCHEM_REFRACTIVITY>
195.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-hydroxy-4-(4-hydroxy-2-imino-5,8-dihydro-1H-pteridin-6-yl)-3,4-disulfanylidenebutoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -19.536  -3.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.960  -7.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.705 -15.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.424 -20.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.129  -3.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.799  -6.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.459 -16.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.214  -0.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.054 -21.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.994 -15.643   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.089 -16.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.883  -3.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.045  -5.467   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.621  -1.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.054 -20.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.053   0.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.720 -22.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.994 -18.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.706   1.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.386 -20.075   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -22.952   2.122   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -4.053 -19.305   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -20.782  -2.751   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -9.518 -22.091   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -17.968  -1.499   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0     -21.867  -0.315   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -6.720 -19.305   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0     -20.299   1.843   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -5.386 -21.615   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -9.518 -19.600   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0     -14.392  -5.746   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.518 -14.179   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.549 -16.889   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -17.646   1.564   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.720 -23.925   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -16.406 -10.179   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.343 -10.501   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -14.695 -14.023   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -12.884 -11.531   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.714  -8.809   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.544 -13.682   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.459 -17.659   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -15.036 -11.872   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0     -14.875 -10.340   0.000  0.00  0.00           P+0
HETATM   45  P   UNK     0     -13.790 -12.777   0.000  0.00  0.00           P+0
HETATM   46  S   UNK     0     -15.477  -3.309   0.000  0.00  0.00           S+0
HETATM   47  S   UNK     0     -18.451  -6.093   0.000  0.00  0.00           S+0
CONECT    1    5   23                                                       
CONECT    2    6   40                                                       
CONECT    3    7   41                                                       
CONECT    4   24   30                                                       
CONECT    5    1   12   25                                                  
CONECT    6    2   13   31                                                  
CONECT    7    3   10   42                                                  
CONECT    8   14   16   25                                                  
CONECT    9   15   17   24                                                  
CONECT   10    7   11   32                                                  
CONECT   11   10   18   33                                                  
CONECT   12    5   13   46                                                  
CONECT   13    6   12   47                                                  
CONECT   14    8   23   26                                                  
CONECT   15    9   27   30                                                  
CONECT   16    8   28   34                                                  
CONECT   17    9   29   35                                                  
CONECT   18   11   30   42                                                  
CONECT   19   21   26   28                                                  
CONECT   20   22   27   29                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23    1   14                                                       
CONECT   24    4    9                                                       
CONECT   25    5    8                                                       
CONECT   26   14   19                                                       
CONECT   27   15   20                                                       
CONECT   28   16   19                                                       
CONECT   29   17   20                                                       
CONECT   30    4   15   18                                                  
CONECT   31    6                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   44                                                            
CONECT   37   44                                                            
CONECT   38   45                                                            
CONECT   39   45                                                            
CONECT   40    2   44                                                       
CONECT   41    3   45                                                       
CONECT   42    7   18                                                       
CONECT   43   44   45                                                       
CONECT   44   36   37   40   43                                             
CONECT   45   38   39   41   43                                             
CONECT   46   12                                                            
CONECT   47   13                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

Synonyms

Not Available

Molecular Formula

C₂₀H₂₄N₁₀O₁₃P₂S₂

Average Mass

738.541

Monoisotopic Mass

738.044095308

IUPAC Name

[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-hydroxy-4-(4-hydroxy-2-imino-1,2,5,8-tetrahydropteridin-6-yl)-3,4-disulfanylidenebutoxy]phosphinic acid

Traditional Name

{[3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-hydroxy-4-(4-hydroxy-2-imino-5,8-dihydro-1H-pteridin-6-yl)-3,4-disulfanylidenebutoxy)phosphinic acid

CAS Registry Number

128007-95-4

SMILES

OC(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2

InChI Identifier

InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,25,31-33H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H4,21,23,26,28,34)

InChI Key

MNEQOJMCKOBWNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Pterin
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Pteridine
Purine
Imidazopyrimidine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Vinylogous amide
Thioketone
Secondary alcohol
Enamine
Azacycle
Secondary amine
Organoheterocyclic compound
Oxacycle
Thiocarbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Primary amine
Hydrocarbon derivative
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	0.25 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	351.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.57 m³·mol⁻¹	ChemAxon
Polarizability	64.66 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 (TMS_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0930100400-d7d4d0a58c184123438b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0911000000-1fdeb76e4ff24e3c3b47	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2920000000-95390e018955c5db8898	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-0610311900-9228ca763e6b55205fb0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1920200000-6a75b94d4c73e6089e93	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdi-3900000000-6295a32e18f9af17c4c4	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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 (eluted)	2025-10-23	829.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	631.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	125.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	332.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	375.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	251.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	572.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1102.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	1004.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	167.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	579.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	186.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	21.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	824.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	958.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	103.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	364.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	931.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	652.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_1	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	4002.6
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	1900.05
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard non polar	2025-10-24	2737.87
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_4	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard non polar	2025-10-24	2297.59
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_5	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard non polar	2025-10-24	1774.03
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_6	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard non polar	2025-10-24	2593.05
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_7	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	2124.87
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_8	C[Si](C)(C)N1C(=N)N=C(O)C2=C1N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard non polar	2025-10-24	3180.44
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_9	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard non polar	2025-10-24	2167.37
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_10	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	379.849
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_11	C[Si](C)(C)N1C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)=CNC2=C1C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	2133.33
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_12	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard non polar	2025-10-24	1684.3
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_13	C[Si](C)(C)N1C2=C(NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)=CN2)C(O)=NC1=N	standard non polar	2025-10-24	1818.34
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_14	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O[Si](C)(C)C)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard non polar	2025-10-24	1484.32
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_15	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O[Si](C)(C)C)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	1905.57
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_16	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O[Si](C)(C)C)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	3067.4
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_17	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)O[Si](C)(C)C)=CN2	standard non polar	2025-10-24	1315.46
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_18	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	2582.46
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_19	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)O[Si](C)(C)C)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	885.432
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_20	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O[Si](C)(C)C)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard non polar	2025-10-24	2157.16
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_21	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	2741.55
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_22	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CN([Si](C)(C)C)C2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	1772.56
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_23	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2[Si](C)(C)C	standard non polar	2025-10-24	1671.43
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_24	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)O[Si](C)(C)C)N2)[NH]1	standard non polar	2025-10-24	-268.265
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_25	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(C(O)=NC(=N)[NH]2)N1[Si](C)(C)C	standard non polar	2025-10-24	2716.3
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_26	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1412.05
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_27	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O[Si](C)(C)C)C1O)=CN2	standard non polar	2025-10-24	1783.81
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_28	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2356.25
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_29	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	1348.38
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_30	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)O[Si](C)(C)C)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	1516.13
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_31	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CN([Si](C)(C)C)C3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	1794.7
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_32	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)N3[Si](C)(C)C)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	3083.34
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_33	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O[Si](C)(C)C)C3O)N2)[NH]1	standard non polar	2025-10-24	2381.74
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_34	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(C(O)=NC(=N)[NH]3)N2[Si](C)(C)C)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	3242.59
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_35	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O[Si](C)(C)C)C=N2	standard non polar	2025-10-24	1816.77
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_36	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1N([Si](C)(C)C)C(=N)N=C2O	standard non polar	2025-10-24	2375.37
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_37	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O[Si](C)(C)C)=CN2	standard non polar	2025-10-24	2023.95
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_38	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	2100.28
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_39	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard non polar	2025-10-24	1213.62
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_40	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard non polar	2025-10-24	294.025
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_41	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CN([Si](C)(C)C)C3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard non polar	2025-10-24	2645.1
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_42	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)N3[Si](C)(C)C)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard non polar	2025-10-24	1636.25
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_43	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O[Si](C)(C)C)N2)[NH]1	standard non polar	2025-10-24	1757.96
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_44	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(C(O)=NC(=N)[NH]3)N2[Si](C)(C)C)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard non polar	2025-10-24	2624.41
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_45	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O[Si](C)(C)C)C1O)C=N2	standard non polar	2025-10-24	2368.59
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_46	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C1O	standard non polar	2025-10-24	2618.78
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_47	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O[Si](C)(C)C)C(O)C1O)=CN2	standard non polar	2025-10-24	2947.26
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_48	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard non polar	2025-10-24	1862.61
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_49	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)O[Si](C)(C)C)C(O)C1O	standard non polar	2025-10-24	1504.86
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_50	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard non polar	2025-10-24	1330.17
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_51	C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard non polar	2025-10-24	2177.3
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_52	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CN([Si](C)(C)C)C3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard non polar	2025-10-24	861.124
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_53	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)N3[Si](C)(C)C)C(O)C1O	standard non polar	2025-10-24	1530.49
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_54	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O[Si](C)(C)C)C(O)C3O)N2)[NH]1	standard non polar	2025-10-24	2087.09
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_55	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(C(O)=NC(=N)[NH]3)N2[Si](C)(C)C)C(O)C1O	standard non polar	2025-10-24	1093.72
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_56	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard non polar	2025-10-24	1700.03
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_57	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)O[Si](C)(C)C)=CN2	standard non polar	2025-10-24	1722.66
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_58	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard non polar	2025-10-24	1562.76
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_59	C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard non polar	2025-10-24	2104.73
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_60	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard non polar	2025-10-24	1935.44
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_61	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O[Si](C)(C)C)=NC(=N)[NH]4)C(O)C1O)C=N2	standard non polar	2025-10-24	1038.39
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_62	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3N([Si](C)(C)C)C(=N)N=C4O)C(O)C1O)=CN2	standard non polar	2025-10-24	2612.96
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_63	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2[Si](C)(C)C	standard non polar	2025-10-24	1447.01
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_64	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2538.59
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_65	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CN([Si](C)(C)C)C2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard non polar	2025-10-24	2119.16
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_66	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard non polar	2025-10-24	1704.84
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_67	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard non polar	2025-10-24	1947.84
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_68	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(C(O)=NC(=N)[NH]2)N1[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard non polar	2025-10-24	2903.07
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_69	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)O[Si](C)(C)C)C(O)C1O)C=N2	standard non polar	2025-10-24	980.617
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_70	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(O)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C(O)C1O	standard non polar	2025-10-24	1404.27
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_71	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard non polar	2025-10-24	1554.35
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_72	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	2423.93
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_73	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CN([Si](C)(C)C)C2=C(N1)C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	944.317
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_74	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2[Si](C)(C)C	standard non polar	2025-10-24	2798.19
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_75	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)O[Si](C)(C)C)N2)[NH]1	standard non polar	2025-10-24	969.996
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_76	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(C(O)=NC(=N)[NH]2)N1[Si](C)(C)C	standard non polar	2025-10-24	2658.97
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_77	C[Si](C)(C)N=C1N=C(O)C2=C(N(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C4=CNC5=C(N4)C(O)=NC(=N)[NH]5)C(O)C3O)C=N2)N1[Si](C)(C)C	standard non polar	2025-10-24	1664.68
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_78	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3N([Si](C)(C)C)C(=N)N=C4O)C(O)C2O)NC2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	1271.0
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_79	C[Si](C)(C)N1C2=C(NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4N([Si](C)(C)C)C(=N)N=C5O)C(O)C3O)=CN2)C(O)=NC1=N	standard non polar	2025-10-24	1455.84
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_80	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4N([Si](C)(C)C)C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard non polar	2025-10-24	1298.32
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_81	C[Si](C)(C)N1C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3N([Si](C)(C)C)C(=N)N=C4O)C(O)C2O)=CNC2=C1C(O)=NC(=N)[NH]2	standard non polar	2025-10-24	1836.15
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_82	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CN([Si](C)(C)C)C4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard non polar	2025-10-24	2658.67
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_83	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)N4[Si](C)(C)C)C(O)C1O)C=N2	standard non polar	2025-10-24	2353.78
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_84	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N[Si](C)(C)C)N=C5O)C(O)C3O)N2)[NH]1	standard non polar	2025-10-24	2138.14
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_85	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(C(O)=NC(=N)[NH]4)N3[Si](C)(C)C)C(O)C1O)C=N2	standard non polar	2025-10-24	2669.41
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_86	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)N([Si](C)(C)C)C2=C1[NH]C(=N)N=C2O	standard non polar	2025-10-24	1496.19
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_87	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N([Si](C)(C)C)C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)N2	standard non polar	2025-10-24	2333.32
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_88	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)NC2=C1N([Si](C)(C)C)C(=N)N=C2O	standard non polar	2025-10-24	3076.43
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_89	C[Si](C)(C)N1C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)=CNC2=C1C(O)=NC(=N)N2[Si](C)(C)C	standard non polar	2025-10-24	2574.4
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_90	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2[Si](C)(C)C)[NH]1	standard non polar	2025-10-24	3141.06
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_91	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)N1[Si](C)(C)C	standard non polar	2025-10-24	2104.98
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_1	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	2358.53
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	2936.54
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard polar	2025-10-24	1784.52
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_4	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard polar	2025-10-24	2680.48
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_5	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard polar	2025-10-24	1982.13
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_6	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard polar	2025-10-24	1322.01
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_7	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	953.191
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_8	C[Si](C)(C)N1C(=N)N=C(O)C2=C1N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard polar	2025-10-24	2344.04
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_9	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard polar	2025-10-24	1456.83
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_10	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	2110.88
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_11	C[Si](C)(C)N1C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)=CNC2=C1C(O)=NC(=N)[NH]2	standard polar	2025-10-24	2555.2
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_12	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard polar	2025-10-24	2093.64
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_13	C[Si](C)(C)N1C2=C(NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)=CN2)C(O)=NC1=N	standard polar	2025-10-24	1852.45
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_14	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O[Si](C)(C)C)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard polar	2025-10-24	2287.47
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_15	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O[Si](C)(C)C)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	1907.39
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_16	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O[Si](C)(C)C)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	2268.53
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_17	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)O[Si](C)(C)C)=CN2	standard polar	2025-10-24	1908.0
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_18	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	2879.06
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_19	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)O[Si](C)(C)C)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	1587.02
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_20	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O[Si](C)(C)C)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard polar	2025-10-24	-228.999
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_21	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	2010.01
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_22	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CN([Si](C)(C)C)C2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	3026.74
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_23	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2[Si](C)(C)C	standard polar	2025-10-24	1194.87
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_24	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)O[Si](C)(C)C)N2)[NH]1	standard polar	2025-10-24	1025.85
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_25	C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)C(=S)C(=S)C1=CNC2=C(C(O)=NC(=N)[NH]2)N1[Si](C)(C)C	standard polar	2025-10-24	2679.74
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_26	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O[Si](C)(C)C	standard polar	2025-10-24	2146.05
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_27	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O[Si](C)(C)C)C1O)=CN2	standard polar	2025-10-24	2176.65
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_28	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	2100.63
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_29	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	1414.0
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_30	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)O[Si](C)(C)C)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	1107.63
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_31	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CN([Si](C)(C)C)C3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	1329.15
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_32	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)N3[Si](C)(C)C)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	897.26
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_33	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O[Si](C)(C)C)C3O)N2)[NH]1	standard polar	2025-10-24	2038.83
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_34	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(C(O)=NC(=N)[NH]3)N2[Si](C)(C)C)OC1N1C=NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	3550.91
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_35	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O[Si](C)(C)C)C=N2	standard polar	2025-10-24	1337.34
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_36	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC1N1C=NC2=C1N([Si](C)(C)C)C(=N)N=C2O	standard polar	2025-10-24	2418.44
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_37	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O[Si](C)(C)C)=CN2	standard polar	2025-10-24	971.451
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_38	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	3412.68
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_39	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard polar	2025-10-24	1706.61
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_40	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard polar	2025-10-24	2098.57
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_41	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CN([Si](C)(C)C)C3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard polar	2025-10-24	3199.43
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_42	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)N3[Si](C)(C)C)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard polar	2025-10-24	2296.58
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_43	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O[Si](C)(C)C)N2)[NH]1	standard polar	2025-10-24	2257.65
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_44	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(C(O)=NC(=N)[NH]3)N2[Si](C)(C)C)OC(N2C=NC3=C2[NH]C(=N)N=C3O)C1O	standard polar	2025-10-24	3128.16
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_45	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O[Si](C)(C)C)C1O)C=N2	standard polar	2025-10-24	1882.6
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_46	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C1O	standard polar	2025-10-24	1601.56
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_47	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O[Si](C)(C)C)C(O)C1O)=CN2	standard polar	2025-10-24	1221.59
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_48	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard polar	2025-10-24	1704.99
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_49	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)O[Si](C)(C)C)C(O)C1O	standard polar	2025-10-24	964.05
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_50	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard polar	2025-10-24	3313.84
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_51	C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard polar	2025-10-24	1709.26
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_52	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CN([Si](C)(C)C)C3=C(N2)C(O)=NC(=N)[NH]3)C(O)C1O	standard polar	2025-10-24	2650.37
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_53	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(N2)C(O)=NC(=N)N3[Si](C)(C)C)C(O)C1O	standard polar	2025-10-24	1676.27
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_54	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O[Si](C)(C)C)C(O)C3O)N2)[NH]1	standard polar	2025-10-24	3268.64
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_55	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C2=CNC3=C(C(O)=NC(=N)[NH]3)N2[Si](C)(C)C)C(O)C1O	standard polar	2025-10-24	3454.19
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_56	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard polar	2025-10-24	2021.81
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_57	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)O[Si](C)(C)C)=CN2	standard polar	2025-10-24	3320.67
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_58	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard polar	2025-10-24	1358.78
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_59	C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard polar	2025-10-24	1316.08
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_60	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2	standard polar	2025-10-24	1465.74
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_61	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O[Si](C)(C)C)=NC(=N)[NH]4)C(O)C1O)C=N2	standard polar	2025-10-24	1699.39
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_62	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3N([Si](C)(C)C)C(=N)N=C4O)C(O)C1O)=CN2	standard polar	2025-10-24	1136.61
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_63	C[Si](C)(C)OC1=NC(=N)[NH]C2=C1NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)=CN2[Si](C)(C)C	standard polar	2025-10-24	862.471
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_64	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2407.46
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_65	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CN([Si](C)(C)C)C2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard polar	2025-10-24	3391.59
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_66	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard polar	2025-10-24	2346.12
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_67	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard polar	2025-10-24	2641.38
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_68	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(C(O)=NC(=N)[NH]2)N1[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O	standard polar	2025-10-24	3106.62
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_69	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)O[Si](C)(C)C)C(O)C1O)C=N2	standard polar	2025-10-24	2189.08
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_70	C[Si](C)(C)OP(=O)(OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2)OP(=O)(O)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C(O)C1O	standard polar	2025-10-24	3376.47
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_71	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard polar	2025-10-24	1791.08
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_72	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	2468.3
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_73	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CN([Si](C)(C)C)C2=C(N1)C(O)=NC(=N)[NH]2	standard polar	2025-10-24	1069.75
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_74	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2[Si](C)(C)C	standard polar	2025-10-24	2951.85
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_75	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)O[Si](C)(C)C)N2)[NH]1	standard polar	2025-10-24	136.845
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_76	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3O)C(O)C1O)OP(=O)(O)OCC(O)C(=S)C(=S)C1=CNC2=C(C(O)=NC(=N)[NH]2)N1[Si](C)(C)C	standard polar	2025-10-24	1502.84
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_77	C[Si](C)(C)N=C1N=C(O)C2=C(N(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C4=CNC5=C(N4)C(O)=NC(=N)[NH]5)C(O)C3O)C=N2)N1[Si](C)(C)C	standard polar	2025-10-24	2138.73
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_78	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3N([Si](C)(C)C)C(=N)N=C4O)C(O)C2O)NC2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	1490.96
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_79	C[Si](C)(C)N1C2=C(NC(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4N([Si](C)(C)C)C(=N)N=C5O)C(O)C3O)=CN2)C(O)=NC1=N	standard polar	2025-10-24	1246.09
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_80	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4N([Si](C)(C)C)C(=N)N=C5O)C(O)C3O)N2)[NH]1	standard polar	2025-10-24	2028.5
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_81	C[Si](C)(C)N1C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3N([Si](C)(C)C)C(=N)N=C4O)C(O)C2O)=CNC2=C1C(O)=NC(=N)[NH]2	standard polar	2025-10-24	1760.42
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_82	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CN([Si](C)(C)C)C4=C(N3)C(O)=NC(=N)[NH]4)C(O)C1O)C=N2	standard polar	2025-10-24	1587.17
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_83	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(N3)C(O)=NC(=N)N4[Si](C)(C)C)C(O)C1O)C=N2	standard polar	2025-10-24	540.901
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_84	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N[Si](C)(C)C)N=C5O)C(O)C3O)N2)[NH]1	standard polar	2025-10-24	2835.21
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_85	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N(C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=S)C(=S)C3=CNC4=C(C(O)=NC(=N)[NH]4)N3[Si](C)(C)C)C(O)C1O)C=N2	standard polar	2025-10-24	1853.68
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_86	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)N([Si](C)(C)C)C2=C1[NH]C(=N)N=C2O	standard polar	2025-10-24	860.182
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_87	C[Si](C)(C)N=C1N=C(O)C2=C([NH]1)N([Si](C)(C)C)C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C1O)N2	standard polar	2025-10-24	3551.06
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_88	C[Si](C)(C)N1C=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)NC2=C1N([Si](C)(C)C)C(=N)N=C2O	standard polar	2025-10-24	2689.52
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_89	C[Si](C)(C)N1C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C3[NH]C(=N)N=C4O)C(O)C2O)=CNC2=C1C(O)=NC(=N)N2[Si](C)(C)C	standard polar	2025-10-24	2430.41
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_90	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2[Si](C)(C)C)[NH]1	standard polar	2025-10-24	1812.47
Gas Chromatography	Molybdopterin guanine dinucleotide_TMS_91	C[Si](C)(C)N=C1N=C(O)C2=C(NC=C(C(=S)C(=S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C4[NH]C(=N)N=C5O)C(O)C3O)N2)N1[Si](C)(C)C	standard polar	2025-10-24	4196.12

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	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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5486686

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Santini CL, Iobbi-Nivol C, Romane C, Boxer DH, Giordano G: Molybdoenzyme biosynthesis in Escherichia coli: in vitro activation of purified nitrate reductase from a chlB mutant. J Bacteriol. 1992 Dec;174(24):7934-40. doi: 10.1128/jb.174.24.7934-7940.1992. [PubMed:1459941 ]
McLuskey K, Harrison JA, Schuttelkopf AW, Boxer DH, Hunter WN: Insight into the role of Escherichia coli MobB in molybdenum cofactor biosynthesis based on the high resolution crystal structure. J Biol Chem. 2003 Jun 27;278(26):23706-13. doi: 10.1074/jbc.M301485200. Epub 2003 Apr 7. [PubMed:12682065 ]
van der Werf MJ, Overkamp KM, Muilwijk B, Coulier L, Hankemeier T: Microbial metabolomics: toward a platform with full metabolome coverage. Anal Biochem. 2007 Nov 1;370(1):17-25. doi: 10.1016/j.ab.2007.07.022. Epub 2007 Aug 1. [PubMed:17765195 ]
Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]

Showing metabocard for Molybdopterin guanine dinucleotide (MMDBc0030132)

MOL for #<Metabolite:0x00007f9a85a9f200>

3D MOL for #<Metabolite:0x00007f9a85a9f200>

3D SDF for #<Metabolite:0x00007f9a85a9f200>

3D-SDF for #<Metabolite:0x00007f9a85a9f200>

PDB for #<Metabolite:0x00007f9a85a9f200>

3D PDB for #<Metabolite:0x00007f9a85a9f200>

SMILES for #<Metabolite:0x00007f9a85a9f200>

INCHI for #<Metabolite:0x00007f9a85a9f200>

Structure for #<Metabolite:0x00007f9a85a9f200>

3D Structure for #<Metabolite:0x00007f9a85a9f200>