Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38372
Common Name:	Retinyl ester
Systematic Name:	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,4,6,8-tetraenoic acid
RefMet Name:	Retinyl ester
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.2246 (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:	C20H30O2
InChIKey:	WWDMJSSVVPXVSV-YCNIQYBTSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1C(C)CCCC1(C)C
Studies:	Available studies (via RefMet name)

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PubChem CID:	5460164
CHEBI ID:	545914
HMDB ID:	HMDB0003598
KEGG ID:	C02075
Chemspider ID:	10607936
METLIN ID:	6966

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