MiMeDB: Showing metabocard for Formamidopyrimidine nucleoside triphosphate (MMDBc0030060)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:52:25 UTC

Update Date

2022-08-31 17:39:23 UTC

Metabolite ID

MMDBc0030060

Metabolite Identification

Common Name

Formamidopyrimidine nucleoside triphosphate

Description

Formamidopyrimidine nucleoside triphosphate is a member of the chemical class known as Pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Structure

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


  Mrv1652303102016452D          

 33 34  0  0  1  0            999 V2000
   13.4126   -7.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0804   -7.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6668   -8.4525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7474   -7.6688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4919   -8.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9762   -9.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814   -9.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -7.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234   -7.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264   -7.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -7.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -7.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3286   -6.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323   -6.9989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347   -7.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   -6.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345   -6.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382   -6.9944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   -7.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412   -6.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -6.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4104   -5.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4104   -6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -5.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1249   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -5.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -4.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5524   -3.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 33  9  1  0  0  0  0
 26 33  1  0  0  0  0
M  END

HMDB0006822
     RDKit          3D
Formamidopyrimidine nucleoside triphosphate
 51 52  0  0  0  0  0  0  0  0999 V2000
   -2.0964    1.2309    4.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    1.1225    3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.2577    2.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.1653    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -0.7310   -0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.5641   -0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8875   -0.7904   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -1.6082   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1562   -0.8793   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.2204   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.0352   -1.5142 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.0922    0.2215   -2.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    2.5072   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.3551   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    0.3153   -0.9861 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9262    0.7088   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -1.2938   -1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.3335    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    1.6716    0.0531 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0301    1.2238   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    2.5121   -1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    2.6811    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -2.7620   -1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4633   -3.8821   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -2.3079   -1.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6953   -3.3898   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.9670    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.9051   -0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103    0.0119   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -0.7448    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    1.8436    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082    2.5481    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429    1.9177    3.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.1783    4.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    0.4140    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.8019   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.2886    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.9989    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.5845   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.5257   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    2.3037   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.5667   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667    3.4230   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1850    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.9556   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -3.6371    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.6451   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -3.3593   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    1.5208   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002   -0.0507   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    2.5873    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 25  6  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  1
  8 38  1  1
  9 39  1  0
  9 40  1  0
 13 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  6
 26 48  1  0
 28 49  1  0
 29 50  1  0
 33 51  1  0
M  END


  Mrv1652303102016452D          

 33 34  0  0  1  0            999 V2000
   13.4126   -7.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0804   -7.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6668   -8.4525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7474   -7.6688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4919   -8.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9762   -9.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814   -9.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -7.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234   -7.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264   -7.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -7.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -7.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3286   -6.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323   -6.9989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347   -7.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   -6.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345   -6.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382   -6.9944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   -7.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412   -6.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -6.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4104   -5.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4104   -6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -5.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1249   -6.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -5.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -4.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2670   -4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5524   -3.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 33  9  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030060

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(NC=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NDXMRXXKCCKQQV-UUOKFMHZSA-N

> <FORMULA>
C10H18N5O15P3

> <MOLECULAR_WEIGHT>
541.1957

> <EXACT_MASS>
541.001224467

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46816191398141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-4.718729330666666

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314731434514317

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895279072518484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6640366135783546

> <JCHEM_POLAR_SURFACE_AREA>
318.1199999999999

> <JCHEM_REFRACTIVITY>
108.7556

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006822
     RDKit          3D
Formamidopyrimidine nucleoside triphosphate
 51 52  0  0  0  0  0  0  0  0999 V2000
   -2.0964    1.2309    4.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    1.1225    3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.2577    2.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.1653    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -0.7310   -0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.5641   -0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8875   -0.7904   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -1.6082   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1562   -0.8793   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.2204   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.0352   -1.5142 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.0922    0.2215   -2.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    2.5072   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.3551   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    0.3153   -0.9861 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9262    0.7088   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -1.2938   -1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.3335    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    1.6716    0.0531 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0301    1.2238   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    2.5121   -1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    2.6811    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -2.7620   -1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4633   -3.8821   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -2.3079   -1.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6953   -3.3898   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.9670    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.9051   -0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103    0.0119   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -0.7448    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    1.8436    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082    2.5481    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429    1.9177    3.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.1783    4.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    0.4140    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.8019   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.2886    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.9989    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.5845   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.5257   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    2.3037   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.5667   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667    3.4230   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1850    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.9556   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -3.6371    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.6451   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -3.3593   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    1.5208   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002   -0.0507   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    2.5873    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 25  6  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  1
  8 38  1  1
  9 39  1  0
  9 40  1  0
 13 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  6
 26 48  1  0
 28 49  1  0
 29 50  1  0
 33 51  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      25.037 -14.313   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.283 -13.409   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.511 -15.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.528 -14.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.052 -15.779   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      27.956 -17.026   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      24.605 -17.023   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      24.199 -13.079   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      28.498 -12.633   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      22.630 -13.077   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      21.143 -13.073   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      21.147 -14.566   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.655 -13.069   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.147 -11.585   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      18.167 -13.065   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      18.171 -14.557   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      16.679 -13.060   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      18.171 -11.577   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      15.191 -13.056   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      15.196 -14.549   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.704 -13.052   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.196 -11.568   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      32.499 -10.323   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      32.499 -11.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.166  -9.553   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      31.166 -12.633   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      29.832 -10.323   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      33.833 -12.633   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      28.498  -9.553   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      31.166  -8.013   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      28.498  -8.013   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      27.164  -7.243   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      29.832 -11.863   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    5    9                                                  
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    1   10                                                       
CONECT    9    4   33                                                       
CONECT   10    8   11                                                       
CONECT   11   12   10   13   14                                             
CONECT   12   11                                                            
CONECT   13   11   15                                                       
CONECT   14   11                                                            
CONECT   15   16   13   17   18                                             
CONECT   16   15                                                            
CONECT   17   15   19                                                       
CONECT   18   15                                                            
CONECT   19   20   17   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   24   25                                                       
CONECT   24   23   26   28                                                  
CONECT   25   23   27   30                                                  
CONECT   26   24   33                                                       
CONECT   27   25   29   33                                                  
CONECT   28   24                                                            
CONECT   29   27   31                                                       
CONECT   30   25                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   27    9   26                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0006822
HETATM    1  N1  UNL     1      -2.096   1.231   4.152  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.959   1.123   3.015  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.680   0.258   2.008  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.495   0.165   0.949  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.230  -0.731  -0.122  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.059  -1.564  -0.076  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.888  -0.790  -0.008  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.151  -1.608  -0.363  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.156  -0.879  -1.262  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.653   0.220  -0.544  1.00  0.00           O  
HETATM   11  P1  UNL     1       2.759   1.035  -1.514  1.00  0.00           P  
HETATM   12  O3  UNL     1       3.092   0.221  -2.724  1.00  0.00           O  
HETATM   13  O4  UNL     1       2.077   2.507  -1.997  1.00  0.00           O  
HETATM   14  O5  UNL     1       4.129   1.355  -0.559  1.00  0.00           O  
HETATM   15  P2  UNL     1       5.374   0.315  -0.986  1.00  0.00           P  
HETATM   16  O6  UNL     1       5.926   0.709  -2.347  1.00  0.00           O  
HETATM   17  O7  UNL     1       4.822  -1.294  -1.108  1.00  0.00           O  
HETATM   18  O8  UNL     1       6.592   0.333   0.191  1.00  0.00           O  
HETATM   19  P3  UNL     1       7.584   1.672   0.053  1.00  0.00           P  
HETATM   20  O9  UNL     1       9.030   1.224  -0.039  1.00  0.00           O  
HETATM   21  O10 UNL     1       7.196   2.512  -1.367  1.00  0.00           O  
HETATM   22  O11 UNL     1       7.455   2.681   1.399  1.00  0.00           O  
HETATM   23  C6  UNL     1      -0.401  -2.762  -1.156  1.00  0.00           C  
HETATM   24  O12 UNL     1      -0.463  -3.882  -0.325  1.00  0.00           O  
HETATM   25  C7  UNL     1      -1.832  -2.308  -1.376  1.00  0.00           C  
HETATM   26  O13 UNL     1      -2.695  -3.390  -1.513  1.00  0.00           O  
HETATM   27  C8  UNL     1      -4.612   0.967   0.917  1.00  0.00           C  
HETATM   28  N4  UNL     1      -5.505   0.905  -0.183  1.00  0.00           N  
HETATM   29  C9  UNL     1      -6.610   0.012  -0.200  1.00  0.00           C  
HETATM   30  O14 UNL     1      -6.805  -0.745   0.783  1.00  0.00           O  
HETATM   31  C10 UNL     1      -4.883   1.844   1.951  1.00  0.00           C  
HETATM   32  O15 UNL     1      -5.908   2.548   1.873  1.00  0.00           O  
HETATM   33  N5  UNL     1      -4.043   1.918   3.010  1.00  0.00           N  
HETATM   34  H1  UNL     1      -1.799   2.178   4.460  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.750   0.414   4.688  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.854  -0.802  -0.933  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.043  -2.289   0.739  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.692  -1.999   0.521  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.693  -0.584  -2.210  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.034  -1.526  -1.465  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.441   2.304  -2.741  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.337  -1.567  -0.290  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.867   3.423  -1.169  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.763   2.185   2.187  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.135  -2.956  -2.094  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.341  -3.637   0.638  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.840  -1.645  -2.258  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.229  -3.359  -2.345  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.383   1.521  -1.032  1.00  0.00           H  
HETATM   50  H17 UNL     1      -7.300  -0.051  -1.026  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.253   2.587   3.797  1.00  0.00           H  
CONECT    1    2   34   35
CONECT    2    3    3   33
CONECT    3    4
CONECT    4    5   27   27
CONECT    5    6   36
CONECT    6    7   25   37
CONECT    7    8
CONECT    8    9   23   38
CONECT    9   10   39   40
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   41
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   42
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47
CONECT   26   48
CONECT   27   28   31
CONECT   28   29   49
CONECT   29   30   30   50
CONECT   31   32   32   33
CONECT   33   51
END

HMDB0006822
     RDKit          3D
Formamidopyrimidine nucleoside triphosphate
 51 52  0  0  0  0  0  0  0  0999 V2000
   -2.0964    1.2309    4.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    1.1225    3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.2577    2.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.1653    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -0.7310   -0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.5641   -0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8875   -0.7904   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -1.6082   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1562   -0.8793   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.2204   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.0352   -1.5142 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.0922    0.2215   -2.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    2.5072   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.3551   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    0.3153   -0.9861 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9262    0.7088   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -1.2938   -1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.3335    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    1.6716    0.0531 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0301    1.2238   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    2.5121   -1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    2.6811    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -2.7620   -1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4633   -3.8821   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -2.3079   -1.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6953   -3.3898   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.9670    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.9051   -0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103    0.0119   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -0.7448    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    1.8436    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082    2.5481    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429    1.9177    3.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.1783    4.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    0.4140    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.8019   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.2886    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.9989    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.5845   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.5257   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    2.3037   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.5667   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667    3.4230   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1850    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.9556   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -3.6371    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.6451   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -3.3593   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    1.5208   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002   -0.0507   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    2.5873    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 25  6  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  1
  8 38  1  1
  9 39  1  0
  9 40  1  0
 13 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  6
 26 48  1  0
 28 49  1  0
 29 50  1  0
 33 51  1  0
M  END

Synonyms

Value	Source
Formamidopyrimidine nucleoside triphosphoric acid	Generator

Molecular Formula

C₁₀H₁₈N₅O₁₅P₃

Average Mass

541.1957

Monoisotopic Mass

541.001224467

IUPAC Name

({[({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(NC=O)C(=O)N1

InChI Identifier

InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1

InChI Key

NDXMRXXKCCKQQV-UUOKFMHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
N-arylamide
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Monoalkyl phosphate
Alkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Amino acid or derivatives
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Secondary amine
Azacycle
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Primary amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine ribonucleoside 5'-triphosphate (CHEBI:27985 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.05 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-4.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	318.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.76 m³·mol⁻¹	ChemAxon
Polarizability	40.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-6496140000-aad5ec3b4b7957d585bb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3025009000-fcacb0576bb63da06b26	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02ti-0960050000-9795e309994549a74a15	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9740010000-17fea225289c74811296	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9610000000-194c76e9de5cd6054fdc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0100190000-10b566c03a24d7543280	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9636740000-7e8a22838d9f7b49505c	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300100000-92e3fe85b4cbda817fa5	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0911230000-2740f382fa6662a3aaa2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-abf8656c4f6736ab3f89	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-3900000000-98e38554d2fe8f6cb8f0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-5dd4c9b29429f3716be4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01wf-0044390000-a3bec17a6abe49f45c1e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ul0-1497000000-67630f71198823f27b08	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192556	GTP cyclohydrolase 1	Unknown	P30793	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002459	Guanosine triphosphate	Formamidopyrimidine nucleoside triphosphate	Not Available	VMH	10727395
MMDBr0002460	Guanosine triphosphate	Formamidopyrimidine nucleoside triphosphate	GTP cyclohydrolase 1	VMH	10727395
MMDBr0002705	Formamidopyrimidine nucleoside triphosphate	Formic acid	Not Available	VMH	10727395
MMDBr0002706	Formamidopyrimidine nucleoside triphosphate	Formic acid	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	10727395

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	Proteobacteria	173	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	278	Pig ; Human feces; Human ; Human stool; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	107	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0006822

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024102

KNApSAcK ID

Not Available

Chemspider ID

389682

KEGG Compound ID

C05922

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440840

PDB ID

Not Available

ChEBI ID

58104

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Thony B, Auerbach G, Blau N: Tetrahydrobiopterin biosynthesis, regeneration and functions. Biochem J. 2000 Apr 1;347 Pt 1:1-16. [PubMed:10727395 ]

Showing metabocard for Formamidopyrimidine nucleoside triphosphate (MMDBc0030060)

MOL for #<Metabolite:0x00007fece0450978>

3D MOL for #<Metabolite:0x00007fece0450978>

3D SDF for #<Metabolite:0x00007fece0450978>

3D-SDF for #<Metabolite:0x00007fece0450978>

PDB for #<Metabolite:0x00007fece0450978>

3D PDB for #<Metabolite:0x00007fece0450978>

SMILES for #<Metabolite:0x00007fece0450978>

INCHI for #<Metabolite:0x00007fece0450978>

Structure for #<Metabolite:0x00007fece0450978>

3D Structure for #<Metabolite:0x00007fece0450978>