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CHEBI:175285 - 6a,12a-Dihydroxylithocholic acid

ChEBI IDCHEBI:175285
ChEBI Name6a,12a-Dihydroxylithocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@@]12C[C@H](O)C3C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19?,20+,21+,23-,24-/m1/s1
InChIKeyGCAHOAMXTYBLNZ-YAZNBHORSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
6a,12a-Dihydroxylithocholic acid (CHEBI:175285) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,6S,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
17215966ChemSpider
HMDB0000527HMDB