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CHEBI:181796 - Methyl-3,7,12-trihydroxycholest-24-ene-26-oate

ChEBI IDCHEBI:181796
ChEBI NameMethyl-3,7,12-trihydroxycholest-24-ene-26-oate
Stars
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)CC/C=C(\C)C(=O)OC)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H46O5/c1-16(7-6-8-17(2)26(32)33-5)20-9-10-21-25-22(15-24(31)28(20,21)4)27(3)12-11-19(29)13-18(27)14-23(25)30/h8,16,18-25,29-31H,6-7,9-15H2,1-5H3/b17-8+/t16-,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeySZDHRKMCESZUCV-WKGGVHHNSA-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)
Methyl-3,7,12-trihydroxycholest-24-ene-26-oate (CHEBI:181796) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (E,6R)-2-methyl-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-2-enoate
Manual XrefsDatabases
4943872ChemSpider
Registry NumbersSources
CAS:144210-47-9ChemIDplus