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chlorogenic acid - Ontology Report - Rat Genome Database

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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:chlorogenic acid
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Accession:CHEBI:16112 term browser browse the term
Definition:A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin.
Synonyms:exact_synonym: edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
 related_synonym: 3-(3,4-Dihydroxycinnamoyl)quinic acid;   3-Caffeoylquinic acid;   3-O-Caffeoylquinic acid;   5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid;   Caffeoyl quinic acid;   Chlorogenate;   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-JUHZACGLSA-N;   SMILES=O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O;   [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;   trans-5-O-Caffeoyl-D-quinate
 alt_id: CHEBI:13972;   CHEBI:23145;   CHEBI:3625
 xref: CAS:327-97-9;   HMDB:HMDB0003164;   KEGG:C00852;   KNApSAcK:C00002724
 xref_mesh: MESH:D002726
 xref: MetaCyc:CAFFEOYLQUINATE;   PMID:16507475;   PMID:22770225;   Reaxys:2017157;   Wikipedia:Chlorogenic_acid
 cyclic_relationship: is_conjugate_acid_of CHEBI:57644

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  CHEBI ontology 0
    role 0
      biological role 0
        physiological role 0
          food component 0
            chlorogenic acid 0
Path 2
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            heteroorganic entity 0
                              organochalcogen compound 0
                                organooxygen compound 0
                                  carbon oxoacid 0
                                    carboxylic acid 0
                                      monocarboxylic acid 0
                                        alpha,beta-unsaturated monocarboxylic acid 0
                                          cinnamic acids 0
                                            hydroxycinnamic acid 0
                                              caffeic acid 0
                                                trans-caffeic acid 0
                                                  chlorogenic acid 0
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