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CHEBI:230856 - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid

ChEBI IDCHEBI:230856
ChEBI Name3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O6
Net Charge0
Average Mass424.578
Monoisotopic Mass424.28249
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1
InChIKeyWGGZRKVUOFMQHM-VCELIZGUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid (CHEBI:230856) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,4R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,4,7,12-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
4446984ChemSpider
HMDB0000311HMDB
LMST04010117LIPID MAPS