Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37844
Common Name:	Alpha-CEHC
Systematic Name:	3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid
RefMet Name:	alpha-CEHC
Synonyms:	[PubChem Synonyms]
Exact Mass:	278.1518 (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:	C16H22O4
InChIKey:	AXODOWFEFKOVSH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	1-benzopyrans [C0003410]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1c(C)c2c(CCC(C)(CCC(=O)O)O2)c(C)c1O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9943542
CHEBI ID:	626842
HMDB ID:	HMDB0001518
Chemspider ID:	8119154
MetaCyc ID:	CPD-11962

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