CHEBI:187207 - 4-Keto-4'-hydroxydiatoxanthin

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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-Keto-4'-hydroxydiatoxanthin
ChEBI ID CHEBI:187207
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H52O4
Net Charge 0
Average Mass 596.852
Monoisotopic Mass 596.38656
InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,38-/m0/s1
InChIKey OZTXZZFLUCKUIZ-PHJJZUTBSA-N
SMILES O[C@H]1CC(C(=C([C@@H]1O)C)C#C\C(\C)=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(C[C@H](O)C(=O)C2C)(C)C)/C)/C)\C)(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 4-Keto-4'-hydroxydiatoxanthin (CHEBI:187207) is a triterpenoid (CHEBI:36615)
IUPAC Name
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Manual Xrefs Databases
24823149 ChemSpider
LMPR01070076 LIPID MAPS
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