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CHEBI:200623 - Bendigole C

ChEBI IDCHEBI:200623
ChEBI NameBendigole C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O5
Net Charge0
Average Mass402.531
Monoisotopic Mass402.24062
SMILESC[C@H](C(O)CC(=O)O)[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/C24H34O5/c1-13(20(26)12-22(28)29)17-6-7-18-16-5-4-14-10-15(25)8-9-23(14,2)19(16)11-21(27)24(17,18)3/h8-10,13,16-21,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18-,19-,20?,21-,23-,24+/m0/s1
InChIKeyRMTYVTYZDACRDT-NQXBHSDSSA-N
Species of MetaboliteComponentSourceComments
Gordonia (ncbitaxon:2053) - PubMed (18667783)
ChEBI Ontology
Outgoing Relation(s)
Bendigole C (CHEBI:200623) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4S)-3-hydroxy-4-[(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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