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CHEBI:230375 - I-Bimetrol

ChEBI IDCHEBI:230375
ChEBI NameI-Bimetrol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47IO
Net Charge0
Average Mass526.587
Monoisotopic Mass526.26716
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(CI)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47IO/c1-18(2)7-6-8-19(3)23-9-10-24-22-15-20(17-29)26-16-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h18-19,21-25,30H,6-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
InChIKeyVNZIOSXRDKNPQW-ROUDTPAMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
I-Bimetrol (CHEBI:230375) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,8S,9S,10R,13R,14S,17R)-6-(iodomethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual XrefsDatabases
20087574ChemSpider