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CHEBI:230431 - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol

Default Structure
ChEBI IDCHEBI:230431
ChEBI Name(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H56O3
Net Charge0
Average Mass584.885
Monoisotopic Mass584.42295
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O)C1
InChIInChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKeyRNQDFWZVKBSPOZ-ROKXECAJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol (CHEBI:230431) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
Manual XrefsDatabases
35013233ChemSpider
HMDB0030586HMDB