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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:3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
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Accession:CHEBI:88105 term browser browse the term
Definition:A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer).
Synonyms:related_synonym: (3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid;   3-epi-cholic acid;   3-epicholic acid;   3beta-cholic acid;   Formula=C24H40O5;   InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1;   InChIKey=BHQCQFFYRZLCQQ-UXWVVXDJSA-N;   SMILES=C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C;   isocholic acid
 xref: CAS:3338-16-7;   HMDB:HMDB0000419;   LIPID_MAPS_instance:LMST04010086;   PMID:26192599;   PMID:3468121;   PMID:3778926;   Reaxys:3222497
 cyclic_relationship: is_conjugate_acid_of CHEBI:87735


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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19844
    chemical entity 19842
      molecular entity 19842
        polyatomic entity 19799
          heteroatomic molecular entity 19755
            hydroxides 19331
              organic hydroxy compound 18961
                hydroxy-5beta-cholanic acid 986
                  trihydroxy-5beta-cholanic acid 336
                    3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19844
    subatomic particle 19842
      composite particle 19842
        hadron 19842
          baryon 19842
            nucleon 19809
              atomic nucleus 19842
                atom 19842
                  main group element atom 19792
                    p-block element atom 19792
                      carbon group element atom 19738
                        carbon atom 19734
                          organic molecular entity 19734
                            organic molecule 19687
                              organic cyclic compound 19498
                                organic polycyclic compound 17251
                                  steroid 14692
                                    steroid fundamental parent 14487
                                      cholane 1002
                                        cholanoid 1002
                                          cholanic acids 983
                                            cholanic acid 986
                                              5beta-cholanic acid 986
                                                hydroxy-5beta-cholanic acid 986
                                                  trihydroxy-5beta-cholanic acid 336
                                                    3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid 0
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