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CHEBI:184206 - 6alpha,7alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:184206
ChEBI Name6alpha,7alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(=O)C[C@@]3([H])[C@@H](O)[C@@H](O)[C@@]21[H]
InChIInChI=1S/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13,15-18,20-22,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
InChIKeyRTDKESWUGVPWNC-NWZYANAMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3725)
ChEBI Ontology
Outgoing Relation(s)
6alpha,7alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid (CHEBI:184206) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(5R,6R,7S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010145LIPID MAPS
4447009ChemSpider