Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37938
Common Name:	Gamma-CEHC
Systematic Name:	3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)propanoic acid
RefMet Name:	gamma-CEHC
Synonyms:	[PubChem Synonyms]
Exact Mass:	264.1362 (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:	C15H20O4
InChIKey:	VMJQLPNCUPGMNQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
SMILES:	Cc1c(C)c2c(CCC(C)(CCC(=O)O)O2)cc1O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	133098
CHEBI ID:	89379
HMDB ID:	HMDB0001931
Chemspider ID:	11212339
Plant Metabolite Hub(Pmhub):	MS000012911

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