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CHEBI:166690 - Pyrrhoxanthin

ChEBI IDCHEBI:166690
ChEBI NamePyrrhoxanthin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H48O6
Net Charge0
Average Mass612.807
Monoisotopic Mass612.34509
SMILESCC(=O)O[C@@H]1CC(C)=C(C#C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)C(C)(C)C1
InChIInChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10-15,18-20,22,31,33,41H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t31-,33+,38+,39-/m0/s1
InChIKeyYDSRGWPRPWTZCK-CHOIYNEVSA-N
ChEBI Ontology
Outgoing Relation(s)
Pyrrhoxanthin (CHEBI:166690) is a terpene lactone (CHEBI:37668)
IUPAC 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-oxouran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
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17220865ChemSpider
LMPR01070008LIPID MAPS