CHEBI:216215 - Bendigole D

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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 Bendigole D
ChEBI ID CHEBI:216215
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H30O5
Net Charge 0
Average Mass 374.477
Monoisotopic Mass 374.20932
InChI InChI=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
InChIKey RIPUUOOMDLZCBV-QYVBNZPWSA-N
SMILES O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](C(=O)O)C)CC4)(C)[C@H](C3)O)[C@@H](C2)O)(C)C=C1
Metabolite of Species Details
Actinomaduraspecies SBMs009 (NCBI:txid985740) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
27025756 ChemSpider
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