Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29075
Common Name:	11-cis-retinyl palmitate
Systematic Name:	3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2E,4Z,6E,8E-tetraen-1-yl hexadecanoate
Synonyms:	11-cis-Retinyl palmitate; 11-cis-retinyl palmitate [PubChem Synonyms]
Exact Mass:	524.4593 (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:	C36H60O2
InChIKey:	VYGQUTWHTHXGQB-SXFSSFKVSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	Retinoids [PR0109]
SMILES:	CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=CC=C(/C)C=CC1=C(C)CCCC1(C)C
Studies:	-

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External database links:

PubChem CID:	5459829
LIPID MAPS ID:	LMPR01090052
CHEBI ID:	16254
HMDB ID:	HMDB0060338
KEGG ID:	C03455

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