Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43853
Common Name:	Ginkgotoxin
Systematic Name:	5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
RefMet Name:	Ginkgotoxin
Synonyms:	[PubChem Synonyms]
Exact Mass:	183.0895 (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:	C9H13NO3
InChIKey:	SVINQHQHARVZFF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridoxines [C0001948]
ClassyFire direct parent:	Pyridoxines [C0001948]
SMILES:	Cc1c(c(COC)c(cn1)CO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	76581
CHEBI ID:	166575
HMDB ID:	HMDB0029455
Chemspider ID:	69046
Plant Metabolite Hub(Pmhub):	MS000220056

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