Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65241
Common Name:	All-trans-retinyl linoleate
Systematic Name:	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (9Z,12Z)-octadec-9,12-enoate
Synonyms:	O(15)-[(9Z,12Z)-octadeca-9,12-dienoyl]retinol; O-linoleoyl-all-trans-retinol; Retinol linoleate; Retinol, (Z,Z)-9,12-octadecadienoate; Retinyl linoleate [PubChem Synonyms]
Exact Mass:	548.4593 (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:	C38H60O2
InChIKey:	XJKITIOIYQCXQR-SCUNHAKFSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax monoesters [FA0701]
SMILES:	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Studies:	-

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PubChem CID:	9807563
LIPID MAPS ID:	LMFA07011032
CHEBI ID:	70762

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