Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28816
Common Name:	Capsorubin
Systematic Name:	(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
RefMet Name:	Capsorubin
Synonyms:	[PubChem Synonyms]
Exact Mass:	600.4179 (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:	C40H56O4
InChIKey:	GVOIABOMXKDDGU-YUURSNASSA-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
SMILES:	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281229
LIPID MAPS ID:	LMPR01070048
CHEBI ID:	3378
HMDB ID:	HMDB0036924
KEGG ID:	C08585
Chemspider ID:	4444641
MetaCyc ID:	CAPSORUBIN
Plant Metabolite Hub(Pmhub):	MS000015741

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