CHEBI:230375 - I-Bimetrol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name I-Bimetrol
ChEBI ID CHEBI:230375
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H47IO
Net Charge 0
Average Mass 526.587
Monoisotopic Mass 526.26716
InChI InChI=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
InChIKey VNZIOSXRDKNPQW-ROUDTPAMSA-N
SMILES ICC=1C[C@H]2[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(C)C)C)(CC[C@@H]2[C@@]4(C1C[C@@H](O)CC4)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
20087574 ChemSpider
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