Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50734
Common Name:	7,8-dihydroneopterin
Systematic Name:	2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one
RefMet Name:	7,8-Dihydroneopterin
Synonyms:	7,8-dihydroneopterin [PubChem Synonyms]
Exact Mass:	255.0968 (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:	C9H13N5O4
InChIKey:	YQIFAMYNGGOTFB-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](CO)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398602
CHEBI ID:	17001
HMDB ID:	HMDB0002275
KEGG ID:	C04874
MetaCyc ID:	DIHYDRO-NEO-PTERIN
Natural Products Atlas ID:	NP000530
Plant Metabolite Hub(Pmhub):	MS000000245

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	208.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	156.85 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	6
logP:	-0.55
Molar Refractivity:	66.00
Fraction sp3 Carbons:	0.44
sp3 Carbons:	4

Human Pathway links:

HMDB and KEGG 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