CHEBI:181749 - Alloxanthin/Tetradehydrozeaxanthin/(Cynthiaxanthin)/(Pectenoxanthin)

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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 Alloxanthin/Tetradehydrozeaxanthin/(Cynthiaxanthin)/(Pectenoxanthin)
ChEBI ID CHEBI:181749
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H52O2
Net Charge 0
Average Mass 564.854
Monoisotopic Mass 564.39673
InChI InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChIKey DVICWXUADSCSLL-DDEWRDOISA-N
SMILES O[C@H]1CC(C(=C(C1)C)C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C#CC=2C(C[C@H](O)CC2C)(C)C)\C)\C)(C)C
ChEBI Ontology
Outgoing Alloxanthin/Tetradehydrozeaxanthin/(Cynthiaxanthin)/(Pectenoxanthin) (CHEBI:181749) is a diterpenoid (CHEBI:23849)
IUPAC Name
(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Manual Xrefs Databases
4947707 ChemSpider
LMPR01070053 LIPID MAPS
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Registry Number Type Source
28380-31-6 CAS Registry Number ChemIDplus