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]
MoNA MS spectra:	View MS spectra
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

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