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CHEBI:166746 - 3α,7α,12α-Trihydroxy-24-methyl-5β-cholest-23-en-26-oic acid

ChEBI IDCHEBI:166746
ChEBI Name3α,7α,12α-Trihydroxy-24-methyl-5β-cholest-23-en-26-oic acid
Stars
ASCII Name3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acid
Last Modified11 November 2020
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O5
Net Charge0
Average Mass462.671
Monoisotopic Mass462.33452
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)C/C=C(\C)C(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H46O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h6,16-25,29-31H,7-14H2,1-5H3,(H,32,33)/b15-6+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyOHNCMRIDBJLJKB-YWVMPULNSA-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)
3α,7α,12α-Trihydroxy-24-methyl-5β-cholest-23-en-26-oic acid (CHEBI:166746) is a bile acid (CHEBI:3098)
IUPAC Name 
(E,6R)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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-3-enoic acid
Manual XrefsDatabases
LMST04040005LIPID MAPS
4447385ChemSpider