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CHEBI:186796 - 3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:186796
ChEBI Name3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O6
Net Charge0
Average Mass424.578
Monoisotopic Mass424.28249
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@@]([H])([C@H](C)CCC(=O)O)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17-,18-,19+,21-,22+,23+,24-/m1/s1
InChIKeyBSGVQWDGISQETK-DWVCJCLNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid (CHEBI:186796) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,16R,17R)-3,7,12,16-tetrahydroxy-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
25937160ChemSpider
LMST04010448LIPID MAPS