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CHEBI:138399 - 7β-hydroxy-3,12-dioxo-5β-cholanic acid

ChEBI IDCHEBI:138399
ChEBI Name7β-hydroxy-3,12-dioxo-5β-cholanic acid
Stars
ASCII Name7beta-hydroxy-3,12-dioxo-5beta-cholanic acid
DefinitionAn oxo-5β-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7β.
Last Modified7 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILES[H][C@@]12CC(=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/C24H36O5/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/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19+,22+,23+,24-/m1/s1
InChIKeyLOGQGKJLNOCUQM-XDFFKFLRSA-N
ChEBI Ontology
Outgoing Relation(s)
7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399) is a 12-oxo steroid (CHEBI:48070)
7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399) is a 3-oxo-5β-steroid (CHEBI:1624)
7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399) is a 7β-hydroxy steroid (CHEBI:35349)
7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399) is a oxo-5β-cholanic acid (CHEBI:25753)
7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399) is conjugate acid of 7β-hydroxy-3,12-dioxo-5β-cholanate (CHEBI:137882)
Incoming Relation(s)
7β-hydroxy-3,12-dioxo-5β-cholanate (CHEBI:137882) is conjugate base of 7β-hydroxy-3,12-dioxo-5β-cholanic acid (CHEBI:138399)
IUPAC Name 
7β-hydroxy-3,12-dioxo-5β-cholan-24-oic acid
Synonym  Source
(5β,7β)-7-hydroxy-3,12-dioxocholan-24-oic acidIUPAC
Registry NumbersSources
Reaxys:5773040Reaxys
Citations