Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42122
Common Name:	9'-carboxy-gamma-tocotrienol
Systematic Name:	(2E,6E)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	372.2301 (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:	C23H32O4
InChIKey:	QSRURDPJEKTSFH-ODPFLYRHSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C(=C\CC[C@]1(C)CCc2cc(c(C)c(C)c2O1)O)/CC/C=C(\C)/C(=O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	53481537
HMDB ID:	HMDB0012869

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