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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:(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
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Accession:CHEBI:488147 term browser browse the term
Definition:A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23.
Synonyms:related_synonym: (23S)-methylcholic acid;   Formula=C25H42O5;   InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15?,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1;   InChIKey=XKZHNFLHDHLLRG-WKZZHUGKSA-N;   SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O
 xref: Reaxys:11161143


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Term Annotations click to browse term
  CHEBI ontology 19808
    chemical entity 19806
      molecular entity 19806
        polyatomic entity 19764
          heteroatomic molecular entity 19720
            hydroxides 19299
              organic hydroxy compound 18923
                hydroxy-5beta-cholanic acid 984
                  trihydroxy-5beta-cholanic acid 333
                    (23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19808
    subatomic particle 19806
      composite particle 19806
        hadron 19806
          baryon 19806
            nucleon 19806
              atomic nucleus 19806
                atom 19806
                  main group element atom 19756
                    p-block element atom 19756
                      carbon group element atom 19705
                        carbon atom 19702
                          organic molecular entity 19702
                            organic molecule 19655
                              organic cyclic compound 19468
                                organic polycyclic compound 17225
                                  steroid 14678
                                    steroid fundamental parent 14474
                                      cholane 1000
                                        cholanoid 1000
                                          cholanic acids 984
                                            cholanic acid 984
                                              5beta-cholanic acid 984
                                                hydroxy-5beta-cholanic acid 984
                                                  trihydroxy-5beta-cholanic acid 333
                                                    cholic acid 332
                                                      (23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid 0
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