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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:torvanol A hydrogen sulfate
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Accession:CHEBI:83883 term browser browse the term
Definition:A methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4.
Synonyms:exact_synonym: rel-(2E)-3-{4-hydroxy-3-methoxy-5-[(3R,4S)-6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-chromen-3-yl]phenyl}prop-2-enoic acid
 related_synonym: Formula=C20H20O10S;   InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+/t15-,20+/m0/s1;   InChIKey=XKGLTSPFQHSIDD-HKYAKFGFSA-N;   SMILES=COc1ccc2OC[C@H]([C@H](OS(O)(=O)=O)c2c1)c1cc(\\C=C\\C(O)=O)cc(OC)c1O
 cyclic_relationship: is_conjugate_acid_of CHEBI:83882


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Term Annotations click to browse term
  CHEBI ontology 19874
    role 19844
      chemical role 19473
        catalyst 8301
          sulfuric acid 8251
            sulfuric acid derivative 8251
              organic sulfate 2290
                torvanol A hydrogen sulfate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19874
    subatomic particle 19872
      composite particle 19872
        hadron 19872
          baryon 19872
            nucleon 19872
              atomic nucleus 19872
                atom 19872
                  main group element atom 19811
                    p-block element atom 19811
                      carbon group element atom 19751
                        carbon atom 19748
                          organic molecular entity 19748
                            organic molecule 19700
                              organic cyclic compound 19490
                                organic heterocyclic compound 18868
                                  oxacycle 17903
                                    benzopyran 11971
                                      1-benzopyran 11725
                                        isoflavonoid 3827
                                          isoflavans 136
                                            hydroxyisoflavans 69
                                              torvanol A hydrogen sulfate 0
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