Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38026
Common Name:	Hydroxysepiapterin
Systematic Name:	2-amino-6-[(2S)-2,3-dihydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one
RefMet Name:	Hydroxysepiapterin
Synonyms:	[PubChem Synonyms]
Exact Mass:	253.0811 (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:	C9H11N5O4
InChIKey:	QHNIUIKIRXYAAW-BYPYZUCNSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Pterins and derivatives [C0000110]
SMILES:	C1C(=Nc2c(N1)[nH]c(N)nc2=O)C(=O)[C@H](CO)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	135618590
HMDB ID:	HMDB0002109
Chemspider ID:	169765
METLIN ID:	6491

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