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CHEBI:138393 - 7-oxotaurodeoxycholic acid
| Formula | C26H43NO7S |
| Net Charge | 0 |
| Average Mass | 513.697 |
| Monoisotopic Mass | 513.27602 |
| SMILES | [H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 |
| InChI | InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1 |
| InChIKey | VXWYZDSFMHCNQA-UUGCEIAESA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 7-oxotaurodeoxycholic acid (CHEBI:138393) has functional parent taurodeoxycholic acid (CHEBI:9410) |
| 7-oxotaurodeoxycholic acid (CHEBI:138393) is a 12α-hydroxy steroid (CHEBI:36846) |
| 7-oxotaurodeoxycholic acid (CHEBI:138393) is a 3α-hydroxy steroid (CHEBI:36835) |
| 7-oxotaurodeoxycholic acid (CHEBI:138393) is a 7-oxo steroid (CHEBI:47789) |
| 7-oxotaurodeoxycholic acid (CHEBI:138393) is a bile acid taurine conjugate (CHEBI:23219) |
| 7-oxotaurodeoxycholic acid (CHEBI:138393) is a monocarboxylic acid amide (CHEBI:29347) |
| 7-oxotaurodeoxycholic acid (CHEBI:138393) is conjugate acid of 7-oxotaurodeoxycholate (CHEBI:137820) |
| Incoming Relation(s) |
| 7-oxotaurodeoxycholate (CHEBI:137820) is conjugate base of 7-oxotaurodeoxycholic acid (CHEBI:138393) |
| IUPAC Name |
|---|
| 2[(3α,12α-dihydroxy-7,24-dioxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid |
| Synonyms | Source |
|---|---|
| N-(3α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)taurine | ChEBI |
| 7-ketotaurodeoxycholic acid | ChEBI |
| 3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoyltaurine | ChemIDplus |
| 3,12-Dihydroxy-7-oxocholanoyltaurine | ChemIDplus |
| Tauro-3alpha,12alpha-dihydroxy-7-keto-5-beta-cholanoic acid | ChemIDplus |
| 3,12-HOCT | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| Reaxys:5670480 | Reaxys |
| CAS:67460-69-9 | ChemIDplus |
| Citations |
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