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CHEBI:215668 - Bendigole E

ChEBI IDCHEBI:215668
ChEBI NameBendigole E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H32O4
Net Charge0
Average Mass372.505
Monoisotopic Mass372.23006
SMILESCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C23H32O4/c1-12(13(2)24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(25)9-14(22)10-19(21)26/h7-9,12,16-21,26-27H,5-6,10-11H2,1-4H3/t12-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKeyQZZDIOJZZDJVKI-RWMSCIDHSA-N
Species of MetaboliteComponentSourceComments
Actinomaduraspecies SBMs009 (ncbitaxon:985740) - PubMed (21684166)
ChEBI Ontology
Outgoing Relation(s)
Bendigole E (CHEBI:215668) is a cholanoid (CHEBI:36078)
IUPAC Name 
(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-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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27025757ChemSpider