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CHEBI:178019 - homoavicholic acid

ChEBI IDCHEBI:178019
ChEBI Namehomoavicholic acid
Stars
DefinitionA 3α-hydroxy steroid that is avicholic acid that contains an extra methylene (CH2) group at position 24.
Last Modified9 September 2021
Submittermwilliams
DownloadsMolfile
FormulaC25H42O5
Net Charge0
Average Mass422.606
Monoisotopic Mass422.30322
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@H](C)CCCC(=O)O)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17+,18+,19-,20-,22-,23+,24+,25+/m1/s1
InChIKeyNKSUISQSQREBOX-UKYLPQCDSA-N
ChEBI Ontology
Outgoing Relation(s)
homoavicholic acid (CHEBI:178019) is a 16α-hydroxy steroid (CHEBI:16799)
homoavicholic acid (CHEBI:178019) is a 3α-hydroxy steroid (CHEBI:36835)
homoavicholic acid (CHEBI:178019) is a 7α-hydroxy steroid (CHEBI:36843)
IUPAC Name 
24-homo-3α,7α,16α-trihydroxy-5β-cholan-25-oic acid
Synonym  Source
(5R)-5-[(1R,2R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aS)-2,4,7-trihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexanoic acidIUPAC
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