Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39056
Common Name:	Dihydroneopterin phosphate
Systematic Name:	[(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy]phosphonic acid
RefMet Name:	Dihydroneopterin phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	335.0631 (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:	C9H14N5O7P
InChIKey:	PLSQMGZYOGSOCE-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)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398608
CHEBI ID:	48954
HMDB ID:	HMDB0006824
KEGG ID:	C05925
Chemspider ID:	21865614
Natural Products Atlas ID:	NP020015
Plant Metabolite Hub(Pmhub):	MS000018921

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	254.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	203.38 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	9
logP:	-0.09
Molar Refractivity:	76.63
Fraction sp3 Carbons:	0.44
sp3 Carbons:	4

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