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CHEBI:184849 - 2chi,3alpha,6alpha,7alpha-Tetrahydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:184849
ChEBI Name2chi,3alpha,6alpha,7alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O6
Net Charge0
Average Mass424.578
Monoisotopic Mass424.28249
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC(O)[C@@H](O)C[C@@]3([H])[C@@H](O)[C@@H](O)[C@@]21[H]
InChIInChI=1S/C24H40O6/c1-12(4-7-19(27)28)13-5-6-14-20-15(8-9-23(13,14)2)24(3)11-18(26)17(25)10-16(24)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14+,15+,16+,17+,18?,20+,21-,22+,23-,24-/m1/s1
InChIKeyKAHZQJKLALFAGB-RSEAUNJSSA-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)
2chi,3alpha,6alpha,7alpha-Tetrahydroxy-5beta-cholan-24-oic Acid (CHEBI:184849) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,5R,6R,7S,8S,9S,10R,13R,14S,17R)-2,3,6,7-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
4447094ChemSpider
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