MiMeDB: Showing metabocard for Dihydroneopterin triphosphate (MMDBc0029571)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:43 UTC

Update Date

2024-04-30 19:38:09 UTC

Metabolite ID

MMDBc0029571

Metabolite Identification

Common Name

Dihydroneopterin triphosphate

Description

7,8-Dihydroneopterin triphosphate (DHNTP) is an intermediate in folate biosynthesis. It is converted from 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine by dihydroneopterin triphosphate synthase (EC:3.5.4.16) (KEGG)

Structure

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


  Mrv1652306302020552D          

 30 31  0  0  0  0            999 V2000
 9996.031510001.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6042 9998.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.886210000.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6008 9999.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.886210001.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.314510000.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6008 9999.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0302 9999.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.743810000.4055    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.465710000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.331310001.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.156310001.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.179310000.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.768910001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.593910001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.031510000.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3170 9999.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3170 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0315 9998.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.458810000.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7443 9999.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7443 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4588 9998.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1733 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1733 9999.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.895010000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.608610000.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.324310000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.198210001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.023210001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 16  2  0  0  0  0
 18  2  1  0  0  0  0
 25  3  1  0  0  0  0
 19 22  1  0  0  0  0
 16 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 13 26  1  0  0  0  0
M  END

HMDB0000980
     RDKit          3D
Dihydroneopterin triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
    7.2553    3.1870   -0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    2.1175   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    0.8445   -0.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.2039   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.3928   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.0856    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    1.3910    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.4015   -0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    1.6445    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.5890    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.7525    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.9807    0.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5446   -3.0807    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -2.1717    0.0018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7952   -2.1400   -1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.4437    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -2.0752   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -1.2800    0.1520 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8260   -1.9393    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    0.3436    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -1.2493   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -1.2676   -0.3958 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0307   -2.6562    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0808   -0.9385   -1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -0.1651    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589    1.3314    0.4279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3067    1.8300    1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    1.1354   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142    2.4359    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.9260    0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    3.4796    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    3.6440   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.3775   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.6634    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.7902    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.6588   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -2.0506    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -2.9365   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -3.2815    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.0569   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.3715    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -1.6106    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.5475    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848   -1.4112   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    1.5290   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    3.3550    0.2034 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 11 30  2  0
  8  2  1  0
 30  6  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 28 45  1  0
 29 46  1  0
M  END


  Mrv1652306302020552D          

 30 31  0  0  0  0            999 V2000
 9996.031510001.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6042 9998.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.886210000.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6008 9999.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.886210001.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.314510000.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6008 9999.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0302 9999.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.743810000.4055    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.465710000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.331310001.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.156310001.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.179310000.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.768910001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.593910001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.031510000.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3170 9999.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3170 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0315 9998.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.458810000.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7443 9999.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7443 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4588 9998.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1733 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1733 9999.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.895010000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.608610000.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.324310000.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.198210001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.023210001.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 16  2  0  0  0  0
 18  2  1  0  0  0  0
 25  3  1  0  0  0  0
 19 22  1  0  0  0  0
 16 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029571

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1

> <INCHI_KEY>
DGGUVLXVLHAAGT-XINAWCOVSA-N

> <FORMULA>
C9H16N5O13P3

> <MOLECULAR_WEIGHT>
495.1703

> <EXACT_MASS>
494.995745159

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73559823858228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-4.302576778

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.531508536367726

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.897108707859545

> <JCHEM_PKA_STRONGEST_BASIC>
-1.470792421546086

> <JCHEM_POLAR_SURFACE_AREA>
292.15

> <JCHEM_REFRACTIVITY>
102.27569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000980
     RDKit          3D
Dihydroneopterin triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
    7.2553    3.1870   -0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    2.1175   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    0.8445   -0.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.2039   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.3928   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.0856    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    1.3910    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.4015   -0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    1.6445    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.5890    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.7525    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.9807    0.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5446   -3.0807    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -2.1717    0.0018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7952   -2.1400   -1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.4437    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -2.0752   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -1.2800    0.1520 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8260   -1.9393    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    0.3436    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -1.2493   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -1.2676   -0.3958 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0307   -2.6562    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0808   -0.9385   -1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -0.1651    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589    1.3314    0.4279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3067    1.8300    1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    1.1354   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142    2.4359    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.9260    0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    3.4796    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    3.6440   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.3775   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.6634    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.7902    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.6588   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -2.0506    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -2.9365   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -3.2815    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.0569   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.3715    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -1.6106    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.5475    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848   -1.4112   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    1.5290   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    3.3550    0.2034 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 11 30  2  0
  8  2  1  0
 30  6  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 28 45  1  0
 29 46  1  0
M  END

HEADER    PROTEIN                                 30-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-20         0                                  
HETATM    1  O   UNK     0    8659.2598668.971   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0    8656.5958664.332   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8664.5888667.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.9218666.655   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8664.5888668.964   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8667.2548667.424   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8665.9218665.115   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8668.5908666.655   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8669.9228667.424   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8671.2698666.677   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8669.1528668.760   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8670.6928668.760   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0    8672.6018667.447   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0    8671.8358668.783   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8673.3758668.783   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8659.2598667.420   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8657.9258666.650   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8657.9258665.109   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8659.2598664.340   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0    8661.9238667.420   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8660.5898666.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8660.5898665.109   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0    8661.9238664.340   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0    8663.2578665.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8663.2578666.650   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8673.9378666.677   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0    8675.2698667.447   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0    8676.6058666.677   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8674.5038668.783   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8676.0438668.783   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   18                                                            
CONECT    3    4    5   25                                                  
CONECT    4    3    6    7                                                  
CONECT    5    3                                                            
CONECT    6    4    8                                                       
CONECT    7    4                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9   13                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10   14   15   26                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17    1   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19    2                                                  
CONECT   19   18   22                                                       
CONECT   20   21   25                                                       
CONECT   21   22   20   16                                                  
CONECT   22   21   23   19                                                  
CONECT   23   22   24                                                       
CONECT   24   25   23                                                       
CONECT   25   24   20    3                                                  
CONECT   26   27   13                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0000980
HETATM    1  N1  UNL     1       7.255   3.187  -0.656  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.371   2.117  -0.381  1.00  0.00           C  
HETATM    3  N2  UNL     1       6.827   0.845  -0.399  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.021  -0.204  -0.145  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.380  -1.393  -0.146  1.00  0.00           O  
HETATM    6  C3  UNL     1       4.703   0.086   0.137  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.243   1.391   0.155  1.00  0.00           C  
HETATM    8  N3  UNL     1       5.092   2.402  -0.108  1.00  0.00           N  
HETATM    9  N4  UNL     1       2.892   1.645   0.478  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.943   0.589   0.653  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.496  -0.753   0.631  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.691  -1.981   0.903  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.545  -3.081   0.635  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.514  -2.172   0.002  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.795  -2.140  -1.345  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.734  -1.444   0.409  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.794  -2.075  -0.286  1.00  0.00           O  
HETATM   18  P1  UNL     1      -3.202  -1.280   0.152  1.00  0.00           P  
HETATM   19  O5  UNL     1      -3.826  -1.939   1.358  1.00  0.00           O  
HETATM   20  O6  UNL     1      -2.804   0.344   0.465  1.00  0.00           O  
HETATM   21  O7  UNL     1      -4.329  -1.249  -1.129  1.00  0.00           O  
HETATM   22  P2  UNL     1      -5.856  -1.268  -0.396  1.00  0.00           P  
HETATM   23  O8  UNL     1      -6.031  -2.656   0.215  1.00  0.00           O  
HETATM   24  O9  UNL     1      -7.081  -0.939  -1.506  1.00  0.00           O  
HETATM   25  O10 UNL     1      -5.828  -0.165   0.873  1.00  0.00           O  
HETATM   26  P3  UNL     1      -6.459   1.331   0.428  1.00  0.00           P  
HETATM   27  O11 UNL     1      -7.307   1.830   1.593  1.00  0.00           O  
HETATM   28  O12 UNL     1      -7.400   1.135  -0.940  1.00  0.00           O  
HETATM   29  O13 UNL     1      -5.214   2.436   0.131  1.00  0.00           O  
HETATM   30  N5  UNL     1       3.745  -0.926   0.392  1.00  0.00           N  
HETATM   31  H1  UNL     1       7.923   3.480   0.085  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.212   3.644  -1.581  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.750   3.378  -0.096  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.631   2.663   0.582  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.250   0.790   1.493  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.273   0.659  -0.270  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.366  -2.051   1.942  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.851  -2.936  -0.303  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.235  -3.282   0.182  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.067  -2.057  -1.826  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.744  -0.371   0.265  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.968  -1.611   1.500  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.942   0.548   1.415  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.885  -1.411  -1.199  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.923   1.529  -1.707  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.611   3.355   0.203  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   34
CONECT   10   11   35   36
CONECT   11   12   30   30
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   41   42
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   43
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   44
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   45
CONECT   29   46
END

HMDB0000980
     RDKit          3D
Dihydroneopterin triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
    7.2553    3.1870   -0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    2.1175   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    0.8445   -0.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.2039   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.3928   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.0856    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    1.3910    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.4015   -0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    1.6445    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.5890    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.7525    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.9807    0.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5446   -3.0807    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -2.1717    0.0018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7952   -2.1400   -1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.4437    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -2.0752   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -1.2800    0.1520 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8260   -1.9393    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    0.3436    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -1.2493   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -1.2676   -0.3958 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0307   -2.6562    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0808   -0.9385   -1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -0.1651    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589    1.3314    0.4279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3067    1.8300    1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    1.1354   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142    2.4359    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.9260    0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    3.4796    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120    3.6440   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.3775   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.6634    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.7902    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.6588   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -2.0506    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -2.9365   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -3.2815    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.0569   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.3715    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -1.6106    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.5475    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848   -1.4112   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    1.5290   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    3.3550    0.2034 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 11 30  2  0
  8  2  1  0
 30  6  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 28 45  1  0
 29 46  1  0
M  END

Synonyms

Value	Source
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate	ChEBI
6-(L-Erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin	ChEBI
6-(L-Erythro-1,2-dihydroxypropyl 3-triphosphate)-7,8-dihydropterin	ChEBI
6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin	ChEBI
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphoric acid	Generator
6-(L-Erythro-1,2-dihydroxypropyl 3-triphosphoric acid)-7,8-dihydropterin	Generator
Dihydroneopterin triphosphoric acid	Generator
2-amino-4-Hydroxy-6-(erythro-1,2,3-trihydroxypropyl) dihydropteridine triphosphate	HMDB
7,8-Dihydroneopterin 3'-triphosphate	HMDB
7,8-Dihydroneopterin triphosphate	HMDB
Dihydroneopterin triphosphate, (S-(r,s))-isomer	MeSH, HMDB
dihydro-Neopterin triphosphate	MeSH, HMDB
Dihydroneopterin triphosphate	HMDB

Molecular Formula

C₉H₁₆N₅O₁₃P₃

Average Mass

495.1703

Monoisotopic Mass

494.995745159

IUPAC Name

{[({[(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

Traditional Name

{[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

20574-65-6

SMILES

NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1

InChI Identifier

InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1

InChI Key

DGGUVLXVLHAAGT-XINAWCOVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
Hydroxypyrimidine
Secondary aliphatic/aromatic amine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
1,2-diol
Ketimine
Secondary alcohol
Secondary amine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Imine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pterin phosphate (CHEBI:18372 )
dihydropterin (CHEBI:18372 )
neopterins (CHEBI:18372 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.43 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-4.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	292.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.28 m³·mol⁻¹	ChemAxon
Polarizability	37.74 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

Not Available

Biological Properties

Cellular Locations

Cytoplasm

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
MMDBp0191763	Alkaline phosphatase, placental type	Unknown	P05187	Homo sapiens
MMDBp0191766	Intestinal-type alkaline phosphatase	Unknown	P09923	Homo sapiens
MMDBp0191769	Alkaline phosphatase, tissue-nonspecific isozyme	Unknown	P05186	Homo sapiens
MMDBp0191772	Alkaline phosphatase, placental-like	Unknown	P10696	Homo sapiens
MMDBp0192101	6-pyruvoyl tetrahydrobiopterin synthase	Unknown	Q03393	Homo sapiens
MMDBp0192556	GTP cyclohydrolase 1	Unknown	P30793	Homo sapiens
MMDBp0194160	RuvB-like 2	Enzyme	Q9Y230	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019563	Guanosine triphosphate	Formic acid	GTP cyclohydrolase 1	Hydrolysis of bond	PathBank	31602464

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	8	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/Eubacteria	Firmicutes	293	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria/Eubacteria	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	Actinobacteria	15	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	102	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	24	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0000980

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

7,8-Dihydroneopterin triphosphate

METLIN ID

5917

PubChem Compound

121885

PDB ID

Not Available

ChEBI ID

18372

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Curtius HC, Heintel D, Ghisla S, Kuster T, Leimbacher W, Niederwieser A: Biosynthesis of tetrahydrobiopterin in man. J Inherit Metab Dis. 1985;8 Suppl 1:28-33. doi: 10.1007/BF01800656. [PubMed:3930838 ]

Showing metabocard for Dihydroneopterin triphosphate (MMDBc0029571)

MOL for #<Metabolite:0x00007f9238197db0>

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SMILES for #<Metabolite:0x00007f9238197db0>

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Structure for #<Metabolite:0x00007f9238197db0>

3D Structure for #<Metabolite:0x00007f9238197db0>