CHEBI:166690 - Pyrrhoxanthin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pyrrhoxanthin
ChEBI ID CHEBI:166690
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H48O6
Net Charge 0
Average Mass 612.807
Monoisotopic Mass 612.34509
InChI InChI=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
InChIKey YDSRGWPRPWTZCK-CHOIYNEVSA-N
SMILES O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)/C=C/C3=C/C(/OC3=O)=C/C(/C)=C/C=C/C=C/C=C(/C#CC=4C(C[C@H](OC(=O)C)CC4C)(C)C)\C
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
17220865 ChemSpider
LMPR01070008 LIPID MAPS
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