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CHEBI:81246 - alpha-Phocaecholic acid

ChEBI IDCHEBI:81246
ChEBI Namealpha-Phocaecholic acid
Stars
DownloadsMolfile
FormulaC24H40O6
Net Charge0
Average Mass424.578
Monoisotopic Mass424.28249
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@@H](O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1
InChIKeyUJYLRDMHTJWIQW-SWSYAYITSA-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)
alpha-Phocaecholic acid (CHEBI:81246) is a bile acid (CHEBI:3098)
Synonym  Source
3alpha,7alpha,12alpha,23R-Tetrahydroxycholanic acidKEGG COMPOUND
Manual XrefsDatabases
C17651KEGG COMPOUND
Registry NumbersSources
CAS:6879-45-4KEGG COMPOUND