CHEBI:81262 - Haemulcholate

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ChEBI Name Haemulcholate
ChEBI ID CHEBI:81262
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(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-,24+/m0/s1
InChIKey IPSHXEXQGICLQN-KLRYQPFDSA-N
SMILES C[C@H]([C@@H](O)CC(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 )
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ChEBI Ontology
Outgoing Haemulcholate (CHEBI:81262) is a bile acid (CHEBI:3098)
Synonyms Sources
3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic acid KEGG COMPOUND
Hemulcholic acid KEGG COMPOUND
Manual Xref Database
C17668 KEGG COMPOUND
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Registry Number Type Source
14959-83-2 CAS Registry Number KEGG COMPOUND