Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28989
Common Name:	Canthaxanthin
Systematic Name:	2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
RefMet Name:	Canthaxanthin
Synonyms:	[PubChem Synonyms]
Exact Mass:	564.3967 (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:	C40H52O2
InChIKey:	FDSDTBUPSURDBL-DKLMTRRASA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C(=CC=CC=C(/C)C=CC=C(/C)C=CC1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281227
LIPID MAPS ID:	LMPR01070264
CHEBI ID:	3362
HMDB ID:	HMDB0003154
KEGG ID:	C08583
Chemspider ID:	4444639
METLIN ID:	3597
MetaCyc ID:	CPD-7851
Natural Products Atlas ID:	NP012248
NP-MRD ID(NMR):	NP0000007
EPA CompTox DB:	DTXCID40809736
Plant Metabolite Hub(Pmhub):	MS000011142

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