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CHEBI:183034 - Setariol

Default Structure
ChEBI IDCHEBI:183034
ChEBI NameSetariol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O3
Net Charge0
Average Mass414.630
Monoisotopic Mass414.31340
SMILES[H][C@@]12CC=C3[C@]4(CC[C@]5(C)[C@@H](C(=C)CCCC(C)CO)CC[C@@]35O)C[C@]14CC[C@@H](O)C2
InChIInChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3/t18?,20-,21+,22+,24+,25+,26-,27+/m0/s1
InChIKeyLHQZNTIWWWUEJH-CYXACVBLSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) Esophagus (BTO:0000959) MetaboLights (MTBLS3014)
ChEBI Ontology
Outgoing Relation(s)
Setariol (CHEBI:183034) is a 3α-hydroxy steroid (CHEBI:36835)
IUPAC Name 
(1R,3R,6R,8S,12S,15R,16R)-15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-6,12-diol