EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:91008 - 3-cis-hydroxy-β,ε-caroten-3'-one

ChEBI IDCHEBI:91008
ChEBI Name3-cis-hydroxy-β,ε-caroten-3'-one
Stars
ASCII Name3-cis-hydroxy-beta,epsilon-caroten-3'-one
Secondary ChEBI IDCHEBI:132920
Last Modified30 January 2019
Submittermwilliams, Steve
DownloadsMolfile
FormulaC40H54O2
Net Charge0
Average Mass566.870
Monoisotopic Mass566.41238
SMILESCC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H54O2/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/h11-25,36-37,42H,26-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t36-,37+/m1/s1
InChIKeyOABQIJAIRYEICK-UEJMDPRYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
- PubMed (25502724)
- MetaboLights (MTBLS93)
ChEBI Ontology
Outgoing Relation(s)
3-cis-hydroxy-β,ε-caroten-3'-one (CHEBI:91008) is a carotenone (CHEBI:35310)
3-cis-hydroxy-β,ε-caroten-3'-one (CHEBI:91008) is a enone (CHEBI:51689)
3-cis-hydroxy-β,ε-caroten-3'-one (CHEBI:91008) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(3'R,6R,13cis,15cis)-3'-hydroxy-4,5-didehydro-5,6-dihydro-β,β-caroten-3-one
Manual XrefsDatabases
HMDB0002890HMDB
Registry NumbersSources
CAS:143167-27-5HMDB