Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28786
Common Name:	Pyrrhoxanthin
Systematic Name:	[(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
RefMet Name:	Pyrrhoxanthin
Synonyms:	[PubChem Synonyms]
Exact Mass:	612.3451 (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:	C39H48O6
InChIKey:	YDSRGWPRPWTZCK-CHOIYNEVSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
SMILES:	C/C(=CC=CC=CC=C(/C)C=C/1C=C(/C=C/[C@]23C(C)(C)C[C@@H](C[C@@]2(C)O3)O)C(=O)O1)/C#CC1=C(C)C[C@H](CC1(C)C)OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16061186
LIPID MAPS ID:	LMPR01070008
Plant Metabolite Hub(Pmhub):	MS000104230

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