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CHEBI:204922 - 3-Dimethoxy-12alpha-hydroxycholanic acid

ChEBI IDCHEBI:204922
ChEBI Name3-Dimethoxy-12alpha-hydroxycholanic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44O5
Net Charge0
Average Mass436.633
Monoisotopic Mass436.31887
SMILESCOC1(OC)CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@@]2(C)C3CCC2[C@H](C)CCC(=O)O)C1
InChIInChI=1S/C26H44O5/c1-16(6-11-23(28)29)19-9-10-20-18-8-7-17-15-26(30-4,31-5)13-12-24(17,2)21(18)14-22(27)25(19,20)3/h16-22,27H,6-15H2,1-5H3,(H,28,29)/t16-,17?,18?,19?,20?,21?,22+,24+,25-/m1/s1
InChIKeyPXVDLLGKBOZWKD-YEUZUKKDSA-N
Species of MetaboliteComponentSourceComments
Psychrobacterspecies (ncbitaxon:56811) - PubMed (19557363)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-Dimethoxy-12alpha-hydroxycholanic acid (CHEBI:204922) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(10S,12S,13R)-12-hydroxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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78445516ChemSpider