CHEBI:181747 - 4-Ketozeinoxanthin

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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 4-Ketozeinoxanthin
ChEBI ID CHEBI:181747
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H54O2
Net Charge 0
Average Mass 566.870
Monoisotopic Mass 566.41238
InChI InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-26,35,37,41H,15,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t35-,37-/m0/s1
InChIKey NBZUTADSSFCRRV-HIUJFTPLSA-N
SMILES O[C@H]1CC(C(=C(C1=O)C)\C=C\C(\C)=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@H]2C(CCC=C2C)(C)C)/C)/C)\C)(C)C
Metabolite of Species Details
Escherichia coli (NCBI:txid562) See: DOI
ChEBI Ontology
Outgoing 4-Ketozeinoxanthin (CHEBI:181747) is a xanthophyll (CHEBI:27325)
IUPAC Names
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
(6S)-6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one