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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:cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
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Accession:CHEBI:57830 term browser browse the term
Definition:Conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3.
Synonyms:exact_synonym: 3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-[(2,4-dideoxy-2,4-dimethyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)chromenium-7-olate
 related_synonym: Formula=C33H40O20;   InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1;   InChIKey=DFJZNAHUOVEDQB-HWKLKBEVSA-N;   SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O;   cyanidin 3-O-rutinoside 5-O-beta-D-glucoside
 xref: MetaCyc:CPD-15002
 cyclic_relationship: is_conjugate_base_of CHEBI:16596


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  CHEBI ontology 400
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          molecule 374
            organic molecule 371
              dipolar compound 1
                zwitterion 1
                  onium betaine 1
                    oxonium betaine 0
                      cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine 0
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  CHEBI ontology 400
    subatomic particle 400
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                                  onium betaine 1
                                    oxonium betaine 0
                                      cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine 0
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