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CHEBI:138401 - 3α,7β-dihydroxy-12-oxo-5β-cholanic acid

ChEBI IDCHEBI:138401
ChEBI Name3α,7β-dihydroxy-12-oxo-5β-cholanic acid
Stars
ASCII Name3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid
DefinitionAn oxo-5β-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12.
Last Modified7 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
InChIKeyMIHNUBCEFJLAGN-RAEYQWLJSA-N
ChEBI Ontology
Outgoing Relation(s)
3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) has functional parent ursodeoxycholic acid (CHEBI:9907)
3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a 12-oxo steroid (CHEBI:48070)
3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a 3α-hydroxy steroid (CHEBI:36835)
3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a 7β-hydroxy steroid (CHEBI:35349)
3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a oxo-5β-cholanic acid (CHEBI:25753)
3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is conjugate acid of 3α,7β-dihydroxy-12-oxo-5β-cholanate (CHEBI:137886)
Incoming Relation(s)
3α,7β-dihydroxy-12-oxo-5β-cholanate (CHEBI:137886) is conjugate base of 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401)
Synonyms  Source
12-ketoursodeoxycholic acidChEBI
12-oxoursodeoxycholic acidChEBI
12-oxo-UDCAChEBI
12-keto-UDCAChEBI
Registry NumbersSources
Reaxys:5307739Reaxys
CAS:81873-91-8ChemIDplus
Citations