MiMeDB: Showing metabocard for Bis-molybdopterin guanine dinucleotide (MMDBc0031648)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:42:49 UTC

Update Date

2022-08-31 18:22:47 UTC

Metabolite ID

MMDBc0031648

Metabolite Identification

Common Name

Bis-molybdopterin guanine dinucleotide

Description

Bis-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.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218172D          

 59 61  0  0  0  0            999 V2000
   -1.8844   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1169   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4921    0.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1169    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4037   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721    2.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -0.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    0.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    1.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037    0.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6120    1.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    1.5472    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4519    0.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.2134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.2134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.9278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.9278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.7222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.5472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    0.0000    0.0000 Mo  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    1.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452   -0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23  8  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  2  0  0  0  0
 28 19  1  0  0  0  0
 29 16  2  0  0  0  0
 29 20  1  0  0  0  0
 30  3  1  0  0  0  0
 30 14  1  0  0  0  0
 18 30  1  1  0  0  0
  9 31  1  6  0  0  0
 10 32  1  6  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 39  1  1  0  0  0  0
 40  2  1  0  0  0  0
 41  5  1  0  0  0  0
 41 17  1  0  0  0  0
 42  4  1  0  0  0  0
 42 18  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  2  0  0  0  0
 44 39  1  0  0  0  0
 44 43  1  0  0  0  0
 45 37  1  0  0  0  0
 45 38  2  0  0  0  0
 45 40  1  0  0  0  0
 45 43  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
  4 51  1  6  0  0  0
 52  5  1  0  0  0  0
 53  6  1  0  0  0  0
 54  8  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  1  0  0  0
 57 14  1  0  0  0  0
 58 17  1  0  0  0  0
 18 59  1  6  0  0  0
M  CHG  5  33  -1  34  -1  35  -1  37  -1  48   2
M  END


  Mrv0541 08141218172D          

 59 61  0  0  0  0            999 V2000
   -1.8844   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1169   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4921    0.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1169    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4037   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721    2.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -0.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    0.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    1.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037    0.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6120    1.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    1.5472    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4519    0.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.2134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.2134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.9278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.9278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.7222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.5472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    0.0000    0.0000 Mo  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    1.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452   -0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23  8  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  2  0  0  0  0
 28 19  1  0  0  0  0
 29 16  2  0  0  0  0
 29 20  1  0  0  0  0
 30  3  1  0  0  0  0
 30 14  1  0  0  0  0
 18 30  1  1  0  0  0
  9 31  1  6  0  0  0
 10 32  1  6  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 39  1  1  0  0  0  0
 40  2  1  0  0  0  0
 41  5  1  0  0  0  0
 41 17  1  0  0  0  0
 42  4  1  0  0  0  0
 42 18  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  2  0  0  0  0
 44 39  1  0  0  0  0
 44 43  1  0  0  0  0
 45 37  1  0  0  0  0
 45 38  2  0  0  0  0
 45 40  1  0  0  0  0
 45 43  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
  4 51  1  6  0  0  0
 52  5  1  0  0  0  0
 53  6  1  0  0  0  0
 54  8  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  1  0  0  0
 57 14  1  0  0  0  0
 58 17  1  0  0  0  0
 18 59  1  6  0  0  0
M  CHG  5  33  -1  34  -1  35  -1  37  -1  48   2
M  END
> <DATABASE_ID>
MMDBc0031648

> <DATABASE_NAME>
MIME

> <SMILES>
O.O.[Mo++].[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCC2([H])OC3([H])NC4=C(NC3([H])C(S)=C2S)C([O-])=NC(=N)N4)O[C@@]([H])(N2C=NC3([H])C([O-])=NC(=N)NC23[H])[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,8-10,14,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;2*1H2/q;+2;;/p-4

> <INCHI_KEY>
PNPXRABSZIPVFU-UHFFFAOYSA-J

> <FORMULA>
C20H28MoN10O15P2S2

> <MOLECULAR_WEIGHT>
870.51

> <EXACT_MASS>
871.970632526

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
62.59462070631882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl]-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olate dihydrate

> <JCHEM_LOGP>
-4.871870972371974

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.972553664443045

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.266017625588323

> <JCHEM_PKA_STRONGEST_BASIC>
15.301031642698163

> <JCHEM_POLAR_SURFACE_AREA>
349.1300000000001

> <JCHEM_REFRACTIVITY>
209.13500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[({2-imino-4-oxido-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxyphosphinato]oxy}methyl)oxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-olate dihydrate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   45  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   46  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   47  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   48 Mo   UNK     0       0.000   0.000   0.000  0.00  0.00          Mo+2
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4   39                                                       
CONECT    2    5   40                                                       
CONECT    3   23   30                                                       
CONECT    4    1    9   42   51                                             
CONECT    5    2   11   41   52                                             
CONECT    6   12   17   24   53                                             
CONECT    7   13   15   24                                                  
CONECT    8   14   16   23   54                                             
CONECT    9    4   10   31   55                                             
CONECT   10    9   18   32   56                                             
CONECT   11    5   12   46                                                  
CONECT   12    6   11   47                                                  
CONECT   13    7   25   26                                                  
CONECT   14    8   27   30   57                                             
CONECT   15    7   28   33                                                  
CONECT   16    8   29   34                                                  
CONECT   17    6   25   41   58                                             
CONECT   18   10   30   42   59                                             
CONECT   19   21   26   28                                                  
CONECT   20   22   27   29                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23    3    8                                                       
CONECT   24    6    7                                                       
CONECT   25   13   17                                                       
CONECT   26   13   19                                                       
CONECT   27   14   20                                                       
CONECT   28   15   19                                                       
CONECT   29   16   20                                                       
CONECT   30    3   14   18                                                  
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   44                                                            
CONECT   36   44                                                            
CONECT   37   45                                                            
CONECT   38   45                                                            
CONECT   39    1   44                                                       
CONECT   40    2   45                                                       
CONECT   41    5   17                                                       
CONECT   42    4   18                                                       
CONECT   43   44   45                                                       
CONECT   44   35   36   39   43                                             
CONECT   45   37   38   40   43                                             
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

Synonyms

Value	Source
Molybdenum(2+) ion 9-{3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulfanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl}-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olic acid dihydric acid	Generator
Molybdenum(2+) ion 9-{3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulphanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl}-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olate dihydrate	Generator
Molybdenum(2+) ion 9-{3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulphanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl}-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olic acid dihydric acid	Generator

Molecular Formula

C₂₀H₂₈MoN₁₀O₁₅P₂S₂

Average Mass

870.51

Monoisotopic Mass

871.970632526

IUPAC Name

molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl]-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olate dihydrate

Traditional Name

molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[({2-imino-4-oxido-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxyphosphinato]oxy}methyl)oxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-olate dihydrate

CAS Registry Number

Not Available

SMILES

O.O.[Mo++].[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCC2([H])OC3([H])NC4=C(NC3([H])C(S)=C2S)C([O-])=NC(=N)N4)O[C@@]([H])(N2C=NC3([H])C([O-])=NC(=N)NC23[H])[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C20H28N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,8-10,14,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;2*1H2/q;+2;;/p-4

InChI Key

PNPXRABSZIPVFU-UHFFFAOYSA-J

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-4.9	ChemAxon
pKa (Strongest Acidic)	-4.3	ChemAxon
pKa (Strongest Basic)	15.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	349.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	209.14 m³·mol⁻¹	ChemAxon
Polarizability	62.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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	509.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	279.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	307.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	536.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	432.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	234.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2046.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	320.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	1246.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	171.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	235.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	149.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	51.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	559.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	712.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	100.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	283.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1780.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	966.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard non polar	2025-10-24	2534.95
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard non polar	2025-10-24	602.522
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_3	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2NC3=C(NC12)C([O-])=NC(=N)[NH]3	standard non polar	2025-10-24	2904.22
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_4	C[Si](C)(C)SC1=C(S)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)NC42)[C@H](O)[C@@H]1O)[NH]C(=N)N=C3[O-]	standard non polar	2025-10-24	779.702
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_5	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)OC31)C([O-])=NC(=N)[NH]2	standard non polar	2025-10-24	1672.03
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_6	C[Si](C)(C)N1C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C31)[NH]C(=N)N=C2[O-]	standard non polar	2025-10-24	1764.4
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_7	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2)[NH]1	standard non polar	2025-10-24	1991.69
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_8	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)OC3N2)C([O-])=NC1=N	standard non polar	2025-10-24	968.137
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_9	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard non polar	2025-10-24	1669.39
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_10	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C21	standard non polar	2025-10-24	1613.09
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2418.13
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_12	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard non polar	2025-10-24	2852.6
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_13	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard non polar	2025-10-24	3171.02
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3C(NC4=C([NH]C(=N)N=C4[O-])N3[Si](C)(C)C)C(S)=C2S)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard non polar	2025-10-24	3558.6
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)N4[Si](C)(C)C)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard non polar	2025-10-24	2076.74
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_16	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O[Si](C)(C)C)[C@@H]4O)C(S)=C(S)C3N2)[NH]1	standard non polar	2025-10-24	2108.49
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_17	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(C([O-])=NC(=N)[NH]4)N([Si](C)(C)C)C3C(S)=C2S)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard non polar	2025-10-24	2356.83
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_18	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O[Si](C)(C)C)C2N1	standard non polar	2025-10-24	1613.27
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_19	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)N([Si](C)(C)C)C21	standard non polar	2025-10-24	1988.24
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard non polar	2025-10-24	710.706
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_21	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard non polar	2025-10-24	475.925
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_22	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3C(NC4=C([NH]C(=N)N=C4[O-])N3[Si](C)(C)C)C(S)=C2S)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard non polar	2025-10-24	624.927
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_23	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)N4[Si](C)(C)C)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard non polar	2025-10-24	2438.05
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_24	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O[Si](C)(C)C)C(S)=C(S)C3N2)[NH]1	standard non polar	2025-10-24	3306.31
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_25	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(C([O-])=NC(=N)[NH]4)N([Si](C)(C)C)C3C(S)=C2S)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard non polar	2025-10-24	1960.83
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_26	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O[Si](C)(C)C)[C@H]3O)C2N1	standard non polar	2025-10-24	1333.16
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)N([Si](C)(C)C)C32)[C@@H]1O	standard non polar	2025-10-24	2746.22
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_28	C[Si](C)(C)SC1=C(S[Si](C)(C)C)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)NC42)[C@H](O)[C@@H]1O)[NH]C(=N)N=C3[O-]	standard non polar	2025-10-24	1999.1
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_29	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S[Si](C)(C)C)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard non polar	2025-10-24	3265.73
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_30	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)N([Si](C)(C)C)C43)[C@H](O)[C@@H]2O)OC2NC3=C(NC12)C([O-])=NC(=N)[NH]3	standard non polar	2025-10-24	1831.72
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_31	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2C1NC1=C([NH]C(=N)N=C1[O-])N2[Si](C)(C)C	standard non polar	2025-10-24	2797.67
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_32	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2NC3=C(NC12)C([O-])=NC(=N)N3[Si](C)(C)C	standard non polar	2025-10-24	2894.0
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_33	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S[Si](C)(C)C)C3N2)[NH]1	standard non polar	2025-10-24	1882.51
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_34	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2NC3=C(C([O-])=NC(=N)[NH]3)N([Si](C)(C)C)C12	standard non polar	2025-10-24	2138.09
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_35	C[Si](C)(C)SC1=C(S)C2C(NC3=C(C([O-])=NC(=N)[NH]3)N2[Si](C)(C)C)OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2360.75
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_36	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S[Si](C)(C)C)=C(S)C3N2)[NH]1	standard non polar	2025-10-24	2909.0
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_37	C[Si](C)(C)SC1=C(S)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)NC42)[C@H](O)[C@@H]1O)N([Si](C)(C)C)C(=N)N=C3[O-]	standard non polar	2025-10-24	1616.55
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_38	C[Si](C)(C)SC1=C(S)C2NC3=C([NH]C(=N)N=C3[O-])N([Si](C)(C)C)C2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1764.71
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_39	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S[Si](C)(C)C)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard non polar	2025-10-24	1807.39
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_40	C[Si](C)(C)SC1=C(S)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)N([Si](C)(C)C)C42)[C@H](O)[C@@H]1O)[NH]C(=N)N=C3[O-]	standard non polar	2025-10-24	2235.44
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_41	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)OC31)C([O-])=NC(=N)N2[Si](C)(C)C	standard non polar	2025-10-24	1216.78
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_42	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)C1OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5C([O-])=NC(=N)NC54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2	standard non polar	2025-10-24	2002.11
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_43	C[Si](C)(C)N1C2=C(C([O-])=NC(=N)[NH]2)N([Si](C)(C)C)C2C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5C([O-])=NC(=N)NC54)[C@H](O)[C@@H]3O)OC21	standard non polar	2025-10-24	881.216
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_44	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5C(NC6=C([NH]C(=N)N=C6[O-])N5[Si](C)(C)C)C(S)=C4S)[C@@H](O)[C@H]3O)C2N1	standard non polar	2025-10-24	2059.0
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_45	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5C(NC6=C([NH]C(=N)N=C6[O-])N5[Si](C)(C)C)C(S)=C4S)[C@@H](O)[C@H]3O)C21	standard non polar	2025-10-24	1374.33
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_46	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2[Si](C)(C)C)[NH]1	standard non polar	2025-10-24	1792.92
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_47	C[Si](C)(C)N1C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C31)N([Si](C)(C)C)C(=N)N=C2[O-]	standard non polar	2025-10-24	1471.66
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_48	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(C([O-])=NC(=N)[NH]6)N([Si](C)(C)C)C5C(S)=C4S)[C@@H](O)[C@H]3O)C2N1	standard non polar	2025-10-24	523.447
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_49	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(C([O-])=NC(=N)[NH]6)N([Si](C)(C)C)C5C(S)=C4S)[C@@H](O)[C@H]3O)C21	standard non polar	2025-10-24	2329.46
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_50	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2)N1[Si](C)(C)C	standard non polar	2025-10-24	3304.99
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_51	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N[Si](C)(C)C)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard non polar	2025-10-24	3222.11
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_52	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)N([Si](C)(C)C)C65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2)[NH]1	standard non polar	2025-10-24	421.31
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_53	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)N6[Si](C)(C)C)[C@@H](O)[C@H]3O)C2N1	standard non polar	2025-10-24	585.623
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_54	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)N6[Si](C)(C)C)[C@@H](O)[C@H]3O)C21	standard non polar	2025-10-24	3806.6
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_55	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1[Si](C)(C)C	standard non polar	2025-10-24	1334.21
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard polar	2025-10-24	1963.07
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard polar	2025-10-24	2704.54
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_3	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2NC3=C(NC12)C([O-])=NC(=N)[NH]3	standard polar	2025-10-24	1838.79
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_4	C[Si](C)(C)SC1=C(S)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)NC42)[C@H](O)[C@@H]1O)[NH]C(=N)N=C3[O-]	standard polar	2025-10-24	1051.54
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_5	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)OC31)C([O-])=NC(=N)[NH]2	standard polar	2025-10-24	3145.51
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_6	C[Si](C)(C)N1C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C31)[NH]C(=N)N=C2[O-]	standard polar	2025-10-24	1388.01
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_7	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2)[NH]1	standard polar	2025-10-24	2168.3
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_8	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)OC3N2)C([O-])=NC1=N	standard polar	2025-10-24	1769.18
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_9	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard polar	2025-10-24	1531.42
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_10	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C21	standard polar	2025-10-24	729.653
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	3313.71
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_12	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard polar	2025-10-24	1533.07
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_13	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard polar	2025-10-24	1996.28
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3C(NC4=C([NH]C(=N)N=C4[O-])N3[Si](C)(C)C)C(S)=C2S)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard polar	2025-10-24	2216.66
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)N4[Si](C)(C)C)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard polar	2025-10-24	2596.63
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_16	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O[Si](C)(C)C)[C@@H]4O)C(S)=C(S)C3N2)[NH]1	standard polar	2025-10-24	1526.81
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_17	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(C([O-])=NC(=N)[NH]4)N([Si](C)(C)C)C3C(S)=C2S)O[C@H]1N1C=NC2C([O-])=NC(=N)NC21	standard polar	2025-10-24	1125.55
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_18	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O[Si](C)(C)C)C2N1	standard polar	2025-10-24	869.704
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_19	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@H]1N1C=NC2C([O-])=NC(=N)N([Si](C)(C)C)C21	standard polar	2025-10-24	2253.78
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard polar	2025-10-24	3087.14
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_21	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard polar	2025-10-24	1425.76
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_22	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3C(NC4=C([NH]C(=N)N=C4[O-])N3[Si](C)(C)C)C(S)=C2S)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard polar	2025-10-24	2522.06
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_23	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)N4[Si](C)(C)C)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard polar	2025-10-24	2610.96
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_24	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O[Si](C)(C)C)C(S)=C(S)C3N2)[NH]1	standard polar	2025-10-24	1033.35
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_25	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(C([O-])=NC(=N)[NH]4)N([Si](C)(C)C)C3C(S)=C2S)O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@@H]1O	standard polar	2025-10-24	2906.38
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_26	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O[Si](C)(C)C)[C@H]3O)C2N1	standard polar	2025-10-24	3200.47
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OCC2OC3NC4=C(NC3C(S)=C2S)C([O-])=NC(=N)[NH]4)O[C@@H](N2C=NC3C([O-])=NC(=N)N([Si](C)(C)C)C32)[C@@H]1O	standard polar	2025-10-24	1307.28
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_28	C[Si](C)(C)SC1=C(S[Si](C)(C)C)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)NC42)[C@H](O)[C@@H]1O)[NH]C(=N)N=C3[O-]	standard polar	2025-10-24	1956.82
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_29	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S[Si](C)(C)C)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard polar	2025-10-24	2320.97
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_30	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)N([Si](C)(C)C)C43)[C@H](O)[C@@H]2O)OC2NC3=C(NC12)C([O-])=NC(=N)[NH]3	standard polar	2025-10-24	2712.89
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_31	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2C1NC1=C([NH]C(=N)N=C1[O-])N2[Si](C)(C)C	standard polar	2025-10-24	984.365
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_32	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2NC3=C(NC12)C([O-])=NC(=N)N3[Si](C)(C)C	standard polar	2025-10-24	2268.85
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_33	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S[Si](C)(C)C)C3N2)[NH]1	standard polar	2025-10-24	1262.66
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_34	C[Si](C)(C)SC1=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4C([O-])=NC(=N)NC43)[C@H](O)[C@@H]2O)OC2NC3=C(C([O-])=NC(=N)[NH]3)N([Si](C)(C)C)C12	standard polar	2025-10-24	695.968
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_35	C[Si](C)(C)SC1=C(S)C2C(NC3=C(C([O-])=NC(=N)[NH]3)N2[Si](C)(C)C)OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@H](O)[C@@H]1O	standard polar	2025-10-24	3530.06
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_36	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S[Si](C)(C)C)=C(S)C3N2)[NH]1	standard polar	2025-10-24	2001.05
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_37	C[Si](C)(C)SC1=C(S)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)NC42)[C@H](O)[C@@H]1O)N([Si](C)(C)C)C(=N)N=C3[O-]	standard polar	2025-10-24	2479.39
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_38	C[Si](C)(C)SC1=C(S)C2NC3=C([NH]C(=N)N=C3[O-])N([Si](C)(C)C)C2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3C([O-])=NC(=N)NC32)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2342.25
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_39	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S[Si](C)(C)C)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard polar	2025-10-24	1708.39
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_40	C[Si](C)(C)SC1=C(S)C2NC3=C(NC2OC1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC4C([O-])=NC(=N)N([Si](C)(C)C)C42)[C@H](O)[C@@H]1O)[NH]C(=N)N=C3[O-]	standard polar	2025-10-24	2615.7
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_41	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)OC31)C([O-])=NC(=N)N2[Si](C)(C)C	standard polar	2025-10-24	1939.72
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_42	C[Si](C)(C)N=C1N=C([O-])C2=C([NH]1)N([Si](C)(C)C)C1OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5C([O-])=NC(=N)NC54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2	standard polar	2025-10-24	2507.57
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_43	C[Si](C)(C)N1C2=C(C([O-])=NC(=N)[NH]2)N([Si](C)(C)C)C2C(S)=C(S)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5C([O-])=NC(=N)NC54)[C@H](O)[C@@H]3O)OC21	standard polar	2025-10-24	2930.31
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_44	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5C(NC6=C([NH]C(=N)N=C6[O-])N5[Si](C)(C)C)C(S)=C4S)[C@@H](O)[C@H]3O)C2N1	standard polar	2025-10-24	1521.93
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_45	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5C(NC6=C([NH]C(=N)N=C6[O-])N5[Si](C)(C)C)C(S)=C4S)[C@@H](O)[C@H]3O)C21	standard polar	2025-10-24	2063.33
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_46	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2[Si](C)(C)C)[NH]1	standard polar	2025-10-24	1867.92
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_47	C[Si](C)(C)N1C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C31)N([Si](C)(C)C)C(=N)N=C2[O-]	standard polar	2025-10-24	1996.62
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_48	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(C([O-])=NC(=N)[NH]6)N([Si](C)(C)C)C5C(S)=C4S)[C@@H](O)[C@H]3O)C2N1	standard polar	2025-10-24	2657.23
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_49	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(C([O-])=NC(=N)[NH]6)N([Si](C)(C)C)C5C(S)=C4S)[C@@H](O)[C@H]3O)C21	standard polar	2025-10-24	1386.22
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_50	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)NC65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2)N1[Si](C)(C)C	standard polar	2025-10-24	1876.01
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_51	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N[Si](C)(C)C)[NH]6)[C@@H](O)[C@H]3O)C2N1	standard polar	2025-10-24	2197.0
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_52	C[Si](C)(C)N=C1N=C([O-])C2=C(NC3OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=NC6C([O-])=NC(=N)N([Si](C)(C)C)C65)[C@H](O)[C@@H]4O)C(S)=C(S)C3N2)[NH]1	standard polar	2025-10-24	2039.53
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_53	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)N6[Si](C)(C)C)[C@@H](O)[C@H]3O)C2N1	standard polar	2025-10-24	2328.06
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_54	C[Si](C)(C)N1C(=N)N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)N6[Si](C)(C)C)[C@@H](O)[C@H]3O)C21	standard polar	2025-10-24	2098.66
Gas Chromatography	Bis-molybdopterin guanine dinucleotide_TMS_55	C[Si](C)(C)N=C1N=C([O-])C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC4OC5NC6=C(NC5C(S)=C4S)C([O-])=NC(=N)[NH]6)[C@@H](O)[C@H]3O)C2N1[Si](C)(C)C	standard polar	2025-10-24	2053.66

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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 Bis-molybdopterin guanine dinucleotide (MMDBc0031648)

MOL for #<Metabolite:0x00007fc93c589258>

3D MOL for #<Metabolite:0x00007fc93c589258>

3D SDF for #<Metabolite:0x00007fc93c589258>

3D-SDF for #<Metabolite:0x00007fc93c589258>

PDB for #<Metabolite:0x00007fc93c589258>

3D PDB for #<Metabolite:0x00007fc93c589258>

SMILES for #<Metabolite:0x00007fc93c589258>

INCHI for #<Metabolite:0x00007fc93c589258>

Structure for #<Metabolite:0x00007fc93c589258>

3D Structure for #<Metabolite:0x00007fc93c589258>