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CHEBI:187975 - 2beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:187975
ChEBI Name2beta,3alpha-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])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)C[C@H](O)[C@@H](O)C2
InChIInChI=1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1
InChIKeyXKHVNTXVBMJZFA-HATFSDQTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
2beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid (CHEBI:187975) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(2S,3S,5R,8R,9S,10S,13R,14S,17R)-2,3-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
Manual XrefsDatabases
4446905ChemSpider
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