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CHEBI:166714 - 3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid

ChEBI IDCHEBI:166714
ChEBI Name3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O4
Net Charge0
Average Mass392.580
Monoisotopic Mass392.29266
SMILES[H][C@@]12CC[C@]3([H])[C@@H](O)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20+,22-,23-,24-/m1/s1
InChIKeyLKUNZSUKADSCME-IJJHXVMPSA-N
ChEBI Ontology
Outgoing Relation(s)
3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid (CHEBI:166714) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-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
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4446907ChemSpider