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CHEBI:193260 - 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:193260
ChEBI Name3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O6
Net Charge0
Average Mass466.659
Monoisotopic Mass466.32944
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)CCCC(C)C(=O)O)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)24-21(30)12-19-23-18(13-22(31)27(19,24)4)26(3)9-8-17(28)10-16(26)11-20(23)29/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18+,19+,20-,21-,22+,23-,24+,26+,27-/m1/s1
InChIKeyRZONGASFCUAARL-FQOXINNRSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
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-cholestan-26-oic acid (CHEBI:193260) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-2-methyl-6-[(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]heptanoic acid
Manual XrefsDatabases
LMST04030210LIPID MAPS
113385522ChemSpider