| Number |
mr1161 |
| Declustering Potential(DP) |
50 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
5.93 |
| Precursor ions(Q1) |
355.1 |
| Product ions(Q3) |
163.0 |
| Main fragments |
163.0 |
| Compound |
Chlorogenic acid |
| Identification |
standard |
| class |
Ployphenol |
| Organism |
|
| Reference |
|
| CV(%) |
210.33 |
| H2 |
0.84 |
| ChEBI_ID |
CHEBI:16112 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
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| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
chlorogenic acid;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| 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.;; |
| DrugBank Database Links |
|
| Formulae |
C16H18O9;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid;; |
| 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;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
08 Jan 2016;; |
| Mass |
354.30870;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
WO2007131106;;WO2007096643;;US2008233242;;US2007293577;;US2007270497;;US2007231371;;US2007207228;;US2007196381;;US2007190050;;US2007184133;;US2007184114;;US2007178176;;US2006240077;;US2006073223;;US2004224906;;US2004213881;;US2003211184;;US2003149097;;US2 |
| PubChem Database Links |
8144862;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
8070737;;22770225;;17368041;;16869989;;16614403;;16507475;;15374625;;15309458;;14666669;;12771329;;12771321;;11439108;;11308321;;10412494;; |
| RESID Database Links |
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| Reactome Database Links |
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| Rhea Database Links |
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| SABIO-RK Database Links |
|
| 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;; |
| Secondary ChEBI ID |
CHEBI:23145;;CHEBI:13972;;CHEBI:3625;; |
| Star |
3;; |
| Synonyms |
trans-5-O-Caffeoyl-D-quinate;;Hlorogenic acid;;Hlorogenate;;Heriguard;;Chlorogenate;;Caffeoyl quinic acid;;5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid;;3-trans-Caffeoylquinic acid;;3-O-Caffeoylquinic acid;;3-Caffeoylquinic acid;;3-Caffeoylquinate;;3-(3,4-D |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9C9W4;;Q38J50;; |
| ChEBI Image |
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