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CHEBI:81249 - beta-Phocaecholate

ChEBI IDCHEBI:81249
ChEBI Namebeta-Phocaecholate
Stars
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[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/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1
InChIKeySLDVWYDDPPFGHK-WEZRZJDESA-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)
beta-Phocaecholate (CHEBI:81249) is a bile acid (CHEBI:3098)
Synonyms  Source
(23R)-HydroxychenodeoxycholateKEGG COMPOUND
beta-Phocaecholic acidKEGG COMPOUND
Manual XrefsDatabases
C17654KEGG COMPOUND
Registry NumbersSources
CAS:105369-89-9KEGG COMPOUND