CHEBI:81245 - Vulpecholate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Vulpecholate
ChEBI ID CHEBI:81245
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(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23-,24+/m1/s1
InChIKey GYUVAHWOVINGNE-RMVWDZDYSA-N
SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
ChEBI Ontology
Outgoing Vulpecholate (CHEBI:81245) is a cholanoid (CHEBI:36078)
Synonyms Sources
1alpha,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid KEGG COMPOUND
Vulpecholic acid KEGG COMPOUND
Manual Xref Database
C17650 KEGG COMPOUND
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Registry Number Type Source
107368-95-6 CAS Registry Number KEGG COMPOUND