Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28930
Common Name:	3,4-Dihydrospirilloxanthin
Systematic Name:	(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene
RefMet Name:	3,4-Dihydrospirilloxanthin
Synonyms:	[PubChem Synonyms]
Exact Mass:	598.4750 (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:	C42H62O2
InChIKey:	SWAVOVMQOZIPBB-MJNMNOQESA-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=C(/C)\CCCC(C)(C)OC)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16061284
LIPID MAPS ID:	LMPR01070176
Plant Metabolite Hub(Pmhub):	MS000015832

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