Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53017
Common Name:	Bixin
Systematic Name:	(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
RefMet Name:	Bixin
Synonyms:	6'-methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate; 6'-methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate; Bixin; Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate [PubChem Synonyms]
Exact Mass:	394.2144 (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:	C25H30O4
InChIKey:	RAFGELQLHMBRHD-SLEZCNMESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C/C(=CC=CC=C(/C)C=CC=C(C)/C=C/C(=O)OC)/C=C/C=C(C)/C=C/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281226
CHEBI ID:	3136
HMDB ID:	HMDB0035317
EPA CompTox DB:	DTXCID90811384
Plant Metabolite Hub(Pmhub):	MS000012828

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