loading...| Preferred Name |
chlorogenic acid |
|
| Synonyms |
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid Chlorogenic acid 3-(3,4-Dihydroxycinnamoyl)quinic acid trans-5-O-Caffeoyl-D-quinate 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid Chlorogenate 3-O-Caffeoylquinic acid 3-Caffeoylquinic acid Caffeoyl quinic acid [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_16112 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:22770225 Reaxys:2017157 CAS:327-97-9 MetaCyc:CAFFEOYLQUINATE KEGG:C00852 Wikipedia:Chlorogenic_acid PMID:16507475 HMDB:HMDB0003164 KNApSAcK:C00002724 |
|
| 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. |
|
| formula |
C16H18O9 |
|
| has functional parent | ||
| has role | ||
| has_alternative_id |
CHEBI:13972 CHEBI:23145 CHEBI:3625 |
|
| has_exact_synonym |
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid Chlorogenic acid |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
3-(3,4-Dihydroxycinnamoyl)quinic acid trans-5-O-Caffeoyl-D-quinate 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid Chlorogenate 3-O-Caffeoylquinic acid 3-Caffeoylquinic acid Caffeoyl quinic acid [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid |
|
| id |
CHEBI:16112 |
|
| in_subset | ||
| inchi |
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 |
|
| is conjugate acid of | ||
| label |
chlorogenic acid |
|
| mass |
354.30870 |
|
| monoisotopicmass |
354.09508 |
|
| notation |
CHEBI:16112 |
|
| prefLabel |
chlorogenic acid |
|
| 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 |
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| treeView | ||
| subClassOf |