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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:7-oxotaurodeoxycholic acid
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Accession:CHEBI:138393 term browser browse the term
Definition:A bile acid taurine conjugate derived from 7-oxodeoxycholic acid.
Synonyms:exact_synonym: 2[(3alpha,12alpha-dihydroxy-7,24-dioxo-5beta-cholan-24-yl)amino]ethane-1-sulfonic acid
 related_synonym: 2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid;   3,12-Dihydroxy-7-oxocholanoyltaurine;   3,12-HOCT;   3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoyltaurine;   7-ketodeoxycholic acid-taurine conjugate;   7-ketotaurodeoxycholic acid;   7-oxodeoxycholic acid-glycine conjugate;   Formula=C26H43NO7S;   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;   N-(3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oyl)taurine;   SMILES=C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)O)[H])C;   Tauro-3alpha,12alpha-dihydroxy-7-keto-5-beta-cholanoic acid
 xref: CAS:67460-69-9;   PMID:14756531;   Reaxys:5670480
 cyclic_relationship: is_conjugate_acid_of CHEBI:137820

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Term Annotations click to browse term
  CHEBI ontology 0
    role 0
      chemical role 0
        antioxidant 0
          taurine 0
            bile acid taurine conjugate 0
              7-oxotaurodeoxycholic acid 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic molecule 0
                              organic cyclic compound 0
                                organic polycyclic compound 0
                                  steroid 0
                                    steroid fundamental parent 0
                                      cholane 0
                                        cholanoid 0
                                          cholanic acids 0
                                            cholanic acid 0
                                              5beta-cholanic acid 0
                                                hydroxy-5beta-cholanic acid 0
                                                  dihydroxy-5beta-cholanic acid 0
                                                    deoxycholic acid 0
                                                      taurodeoxycholic acid 0
                                                        7-oxotaurodeoxycholic acid 0
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