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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:isoursodeoxycholic acid
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Accession:CHEBI:43419 term browser browse the term
Definition:A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7.
Synonyms:related_synonym: (3beta,5beta,7beta)-3,7-dihydroxycholan-24-oic acid;   3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid;   3beta,7beta-Dihydroxy-5beta-cholanoic acid;   Formula=C24H40O4;   ISO-URSODEOXYCHOLIC ACID;   InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1;   InChIKey=RUDATBOHQWOJDD-DNMBCGTGSA-N;   SMILES=[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O
 alt_id: CHEBI:36236;   CHEBI:43417
 xref: Beilstein:4710930;   CAS:78919-26-3;   HMDB:HMDB0000686;   KEGG:C17662;   LIPID_MAPS_instance:LMST04010035;   PDBeChem:IU5;   PMID:1918882;   PMID:1940629;   PMID:9126801;   Reaxys:4710930
 cyclic_relationship: is_conjugate_acid_of CHEBI:78602


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19811
    chemical entity 19840
      molecular entity 19809
        polyatomic entity 19767
          heteroatomic molecular entity 19723
            hydroxides 19300
              organic hydroxy compound 18928
                hydroxy-5beta-cholanic acid 985
                  dihydroxy-5beta-cholanic acid 833
                    isoursodeoxycholic acid 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19811
    subatomic particle 19809
      composite particle 19809
        hadron 19840
          baryon 19809
            nucleon 19809
              atomic nucleus 19809
                atom 19809
                  main group element atom 19759
                    p-block element atom 19759
                      carbon group element atom 19708
                        carbon atom 19734
                          organic molecular entity 19705
                            organic molecule 19658
                              organic cyclic compound 19471
                                organic polycyclic compound 17244
                                  steroid 14672
                                    steroid fundamental parent 14483
                                      cholane 999
                                        cholanoid 1001
                                          cholanic acids 983
                                            cholanic acid 985
                                              5beta-cholanic acid 983
                                                hydroxy-5beta-cholanic acid 985
                                                  dihydroxy-5beta-cholanic acid 833
                                                    isoursodeoxycholic acid 0
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