CHEBI:177613 - Diadinoxanthin

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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 Diadinoxanthin
ChEBI ID CHEBI:177613
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H54O3
Net Charge 0
Average Mass 582.869
Monoisotopic Mass 582.40730
InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
InChIKey OGHZCSINIMWCSB-GHIQLMQGSA-N
SMILES O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C#CC=3C(C[C@H](O)CC3C)(C)C)\C)\C
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Diadinoxanthin (CHEBI:177613) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Manual Xrefs Databases
4952559 ChemSpider
C19921 KEGG COMPOUND
View more database links
Registry Number Type Source
18457-54-0 CAS Registry Number ChemIDplus
Last Modified
27 September 2021