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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:pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine
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Accession:CHEBI:58640 term browser browse the term
Definition:Conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside.
Synonyms:exact_synonym: 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate
 related_synonym: Formula=C36H36O18;   InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1;   InChIKey=MLLMLJXCGLXOIJ-AQAMAIGXSA-N;   SMILES=OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O;   pelargonidin 3-O-(6-O-[(E)-caffeoyl]-beta-D-glucoside) 5-O-beta-D-glucoside
 cyclic_relationship: is_conjugate_base_of CHEBI:31966


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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 913
    chemical entity 913
      molecular entity 911
        polyatomic entity 880
          molecule 757
            organic molecule 756
              dipolar compound 24
                zwitterion 24
                  onium betaine 15
                    oxonium betaine 0
                      pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 913
    subatomic particle 898
      composite particle 898
        hadron 898
          baryon 898
            nucleon 898
              atomic nucleus 898
                atom 898
                  main group element atom 867
                    p-block element atom 864
                      carbon group element atom 840
                        carbon atom 839
                          organic molecular entity 839
                            organic molecule 756
                              dipolar compound 24
                                zwitterion 24
                                  onium betaine 15
                                    oxonium betaine 0
                                      pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine 0
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