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CHEBI:166744 - 3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholest-24-en-26-oic acid

ChEBI IDCHEBI:166744
ChEBI Name3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholest-24-en-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O6
Net Charge0
Average Mass464.643
Monoisotopic Mass464.31379
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)[C@@H](O)C[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@@H](O)[C@@H](O)[C@@]21[H]
InChIInChI=1S/C27H44O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-22-19(13-21(29)27(17,18)4)26(3)11-10-16(28)12-20(26)23(30)24(22)31/h7,14,16-24,28-31H,5-6,8-13H2,1-4H3,(H,32,33)/b15-7+/t14-,16-,17-,18+,19+,20+,21+,22+,23-,24+,26-,27-/m1/s1
InChIKeyIMILIYBIDYZFPA-VJEQXENESA-N
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,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholest-24-en-26-oic acid (CHEBI:166744) is a bile acid (CHEBI:3098)
IUPAC Name 
(E,6R)-2-methyl-6-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-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]hept-2-enoic acid
Manual XrefsDatabases
LMST04030128LIPID MAPS
4447369ChemSpider