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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:procyanidin B3 3'-O-gallate
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Accession:CHEBI:75662 term browser browse the term
Definition:A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3.
Synonyms:exact_synonym: (2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate
 related_synonym: (+)-catechin-(4alpha->8)-(+)-catechin-3'-O-gallate;   Formula=C37H30O16;   InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34+,35+/m0/s1;   InChIKey=VLFKNLZNDSEVBZ-LBSACNJESA-N;   SMILES=O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
 xref: Reaxys:10638310



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  CHEBI ontology 20072
    role 20024
      biological role 20023
        biochemical role 19658
          metabolite 19642
            procyanidin B3 3'-O-gallate 0
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  CHEBI ontology 20072
    subatomic particle 20071
      composite particle 20071
        hadron 20071
          baryon 20071
            nucleon 20071
              atomic nucleus 20071
                atom 20071
                  main group element atom 19971
                    p-block element atom 19971
                      carbon group element atom 19894
                        carbon atom 19887
                          organic molecular entity 19887
                            organic group 18965
                              organic divalent group 18951
                                organodiyl group 18951
                                  carbonyl group 18903
                                    carbonyl compound 18903
                                      carboxylic acid 18601
                                        aromatic carboxylic acid 11816
                                          benzoic acids 11791
                                            benzoic acid 4335
                                              hydroxybenzoic acid 3743
                                                trihydroxybenzoic acid 2682
                                                  gallic acid 2667
                                                    gallate ester 2243
                                                      procyanidin B3 3'-O-gallate 0
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