Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28864
Common Name:	Ketomyxol/ 2'-Hydroxyflexixanthin
Systematic Name:	(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	598.4022 (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:	C40H54O4
InChIKey:	KNOCSVIWFHUSCQ-ZZQJGDSCSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
SMILES:	C/C(=CC=CC=C(/C)C=CC=C(/C)C=CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](C(C)(C)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16061238
LIPID MAPS ID:	LMPR01070103
CHEBI ID:	80184
KEGG ID:	C15928
Plant Metabolite Hub(Pmhub):	MS000024888

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