Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28915
Common Name:	Loroxanthin ester/ Loroxanthin dodecenoate
Systematic Name:	[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[(E)-2-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethenyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dodec-2-enoate
RefMet Name:	Loroxanthin dodecenoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	764.5744 (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:	C52H76O4
InChIKey:	TXBAOQMCVDHBKR-MHQWOFPGSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
SMILES:	CCCCCCCCC/C=C/C(=O)OC/C(=CC=CC(=CC=CC=C(/C)C=CC=C(/C)C=C[C@@H]1C(=C[C@H](CC1(C)C)O)C)C)/C=C/C1=C(C)C[C@@H](CC1(C)C)O
Studies:	Available studies (via RefMet name)

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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