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CHEBI:216215 - Bendigole D

ChEBI IDCHEBI:216215
ChEBI NameBendigole D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O5
Net Charge0
Average Mass374.477
Monoisotopic Mass374.20932
SMILESC[C@H](C(=O)O)[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/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1
InChIKeyRIPUUOOMDLZCBV-QYVBNZPWSA-N
Species of MetaboliteComponentSourceComments
Actinomaduraspecies SBMs009 (ncbitaxon:985740) - PubMed (21684166)
ChEBI Ontology
Outgoing Relation(s)
Bendigole D (CHEBI:216215) is a cholanoid (CHEBI:36078)
IUPAC Name 
(2S)-2-[(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
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