CHEBI:81249 - beta-Phocaecholate

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ChEBI Name beta-Phocaecholate
ChEBI ID CHEBI:81249
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H40O5
Net Charge 0
Average Mass 408.57140
Monoisotopic Mass 408.28757
InChI InChI=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
InChIKey SLDVWYDDPPFGHK-WEZRZJDESA-N
SMILES C[C@H](C[C@@H](O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing beta-Phocaecholate (CHEBI:81249) is a bile acid (CHEBI:3098)
Synonyms Sources
(23R)-Hydroxychenodeoxycholate KEGG COMPOUND
beta-Phocaecholic acid KEGG COMPOUND
Manual Xref Database
C17654 KEGG COMPOUND
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Registry Number Type Source
105369-89-9 CAS Registry Number KEGG COMPOUND