Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37530
Common Name:	Dihydroneopterin triphosphate
Systematic Name:	{[({[(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	494.9957 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H16N5O13P3
InChIKey:	DGGUVLXVLHAAGT-XINAWCOVSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Biopterins and derivatives [C0001651]
SMILES:	C1C(=Nc2c(N1)nc(N)[nH]c2=O)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398610
CHEBI ID:	18372
HMDB ID:	HMDB0000980
KEGG ID:	C04895
Chemspider ID:	108735
METLIN ID:	5917
MetaCyc ID:	DIHYDRONEOPTERIN-P3
EPA CompTox DB:	DTXCID50218299
Plant Metabolite Hub(Pmhub):	MS000018540

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	346.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	296.44 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	15
logP:	0.48
Molar Refractivity:	98.18
Fraction sp3 Carbons:	0.44
sp3 Carbons:	4

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y