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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:trans-5-O-caffeoyl-D-quinic acid
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Accession:CHEBI:16384 term browser browse the term
Definition:A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid.
Synonyms:exact_synonym: 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
 related_synonym: (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;   Caffeoyl quinic acid;   Formula=C16H18O9;   InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1;   InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-N;   Neochlorogenate;   Neochlorogenic acid;   SMILES=[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O;   trans-5-O-Caffeoyl-D-quinate;   trans-Neochlorogenic acid
 alt_id: CHEBI:10717;   CHEBI:12867;   CHEBI:27064;   CHEBI:31333
 xref: CAS:202650-88-2;   CAS:906-33-2;   KEGG:C17147;   PMID:19022950;   PMID:24079179;   PMID:24619353;   PMID:24842397;   Reaxys:3039251
 cyclic_relationship: is_conjugate_acid_of CHEBI:57754


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Term Annotations click to browse term
  CHEBI ontology 19841
    role 19817
      chemical role 19451
        antioxidant 16140
          caffeic acid 595
            trans-caffeic acid 293
              trans-5-O-caffeoyl-D-quinic acid 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19841
    subatomic particle 19839
      composite particle 19839
        hadron 19839
          baryon 19839
            nucleon 19839
              atomic nucleus 19839
                atom 19839
                  main group element atom 19789
                    p-block element atom 19789
                      carbon group element atom 19737
                        carbon atom 19733
                          organic molecular entity 19733
                            heteroorganic entity 19492
                              organochalcogen compound 19255
                                organooxygen compound 19172
                                  carbon oxoacid 18641
                                    carboxylic acid 18638
                                      monocarboxylic acid 18008
                                        alpha,beta-unsaturated monocarboxylic acid 13457
                                          cinnamic acids 2510
                                            hydroxycinnamic acid 1364
                                              caffeic acid 595
                                                trans-caffeic acid 293
                                                  trans-5-O-caffeoyl-D-quinic acid 0
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