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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 C2
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Accession:CHEBI:75644 term browser browse the term
Definition:A proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages.
Synonyms:exact_synonym: (2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol
 related_synonym: C-(4,8)-C-(4,8)-C;   Formula=C45H38O18;   InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1;   InChIKey=MOJZMWJRUKIQGL-WNCKYJNFSA-N;   Procyanidin trimer C2;   SMILES=O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4c([C@H]5[C@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1;   catechin-(4alpha->8)-catechin-(4alpha->8)-catechin
 xref: AGR:IND22046067;   PMID:10631311;   PMID:12010001;   PMID:17177530;   PMID:19052524;   Reaxys:3587024;   Wikipedia:Procyanidin_C2


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  CHEBI ontology 19898
    role 19868
      chemical role 19498
        antioxidant 16163
          procyanidin C2 0
Path 2
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  CHEBI ontology 19898
    subatomic particle 19896
      composite particle 19896
        hadron 19896
          baryon 19896
            nucleon 19896
              atomic nucleus 19896
                atom 19896
                  main group element atom 19835
                    p-block element atom 19835
                      carbon group element atom 19774
                        carbon atom 19771
                          organic molecular entity 19771
                            organic molecule 19724
                              organic cyclic compound 19515
                                organic heterocyclic compound 18890
                                  oxacycle 17918
                                    benzopyran 11974
                                      1-benzopyran 11728
                                        flavonoid 7226
                                          flavans 3640
                                            hydroxyflavan 3379
                                              catechin 3358
                                                (+)-catechin 874
                                                  procyanidin C2 0
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