EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

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

Default Structure
ChEBI IDCHEBI:187207
ChEBI Name4-Keto-4'-hydroxydiatoxanthin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H52O4
Net Charge0
Average Mass596.852
Monoisotopic Mass596.38656
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
InChIInChI=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
InChIKeyOZTXZZFLUCKUIZ-PHJJZUTBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
24823149ChemSpider
LMPR01070076LIPID MAPS