Bendigole A (CHEBI:200491)

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CHEBI:200491 - Bendigole A

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ChEBI ID	CHEBI:200491
ChEBI Name	Bendigole A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H30O4
Net Charge	0
Average Mass	358.478
Monoisotopic Mass	358.21441
SMILES	C[C@H](C(=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
InChI	InChI=1S/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1
InChIKey	GOJFQAWHNZEBKB-CAGQNJOQSA-N

Species of Metabolite	Component	Source	Comments
Gordonia (ncbitaxon:2053)	-	PubMed (18667783)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Bendigole A (CHEBI:200491) is a bile acid (CHEBI:3098)

IUPAC Name
(2S)-2-[(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]propanoic acid

Manual Xrefs	Databases
18552677	ChemSpider