EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:176731 - 3-Hydroxy-3'-oxo-beta,epsilon-carotene

ChEBI IDCHEBI:176731
ChEBI Name3-Hydroxy-3'-oxo-beta,epsilon-carotene
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H54O2
Net Charge0
Average Mass566.870
Monoisotopic Mass566.41238
SMILESCC1=C[C@@H](O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CC(=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/h11-26,35,37-38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,37?,38+/m1/s1
InChIKeyOTHWKRBAHPOBSP-QFXFUAHTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000118) MetaboLights (MTBLS2262)
blood plasma (BTO:0000118) MetaboLights (MTBLS2262)
ChEBI Ontology
Outgoing Relation(s)
3-Hydroxy-3'-oxo-beta,epsilon-carotene (CHEBI:176731) is a xanthophyll (CHEBI:27325)
IUPAC Name 
(4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-one
Manual XrefsDatabases
4952650ChemSpider
Registry NumbersSources
CAS:23984-55-6ChemIDplus