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ONTOLOGY REPORT - ANNOTATIONS


Term:Isobetanin
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Accession:CHEBI:5985 term browser browse the term
Definition:A betalain that has formula C24H26N2O13.
Synonyms:related_synonym: Formula=C24H26N2O13;   InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1;   InChIKey=DHHFDKNIEVKVKS-RYGANQNKSA-N;   SMILES=OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4C[C@@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
 xref: CAS:15121-53-6;   KEGG:C08551;   KNApSAcK:C00001593


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  CHEBI ontology 227
    role 227
      biological role 227
        biochemical role 188
          metabolite 181
            alkaloid 13
              betalain 0
                Isobetanin 0
Path 2
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  CHEBI ontology 227
    subatomic particle 227
      composite particle 227
        hadron 227
          baryon 227
            nucleon 227
              atomic nucleus 227
                atom 227
                  main group element atom 220
                    p-block element atom 220
                      carbon group element atom 208
                        carbon atom 207
                          organic molecular entity 207
                            organic group 154
                              organic divalent group 153
                                organodiyl group 153
                                  carbonyl group 153
                                    carbonyl compound 153
                                      carboxylic acid 114
                                        amino acid 27
                                          alpha-amino acid 11
                                            non-proteinogenic alpha-amino acid 3
                                              betanidin 0
                                                Isobetanin 0
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