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CHEBI:216905 - Bendigole B

ChEBI IDCHEBI:216905
ChEBI NameBendigole B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H32O3
Net Charge0
Average Mass356.506
Monoisotopic Mass356.23514
SMILESCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C23H32O3/c1-13(14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h9-11,13,17-21,26H,5-8,12H2,1-4H3/t13-,17+,18-,19+,20+,21+,22+,23-/m1/s1
InChIKeyADAGZDQSLWVWDS-OZNMWJIMSA-N
Species of MetaboliteComponentSourceComments
Gordonia (ncbitaxon:2053) - PubMed (18667783)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Bendigole B (CHEBI:216905) is a bile acid (CHEBI:3098)
IUPAC Name 
(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
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78441352ChemSpider