Dataset
Chlorogenic acid
Chemical Info
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 |
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SMILES | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
InChI Key | CWVRJTMFETXNAD-JUHZACGLSA-N |
Molecular Formula | C16H18O9 |
Exact Mass | 354.095 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00625 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:36:22.932337 |
MetadataModified | 2024-01-11T16:36:23.107839 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHLOROGENIC ACID | DailyMed |
BIQTED | CCDC |
50327036 | BindingDB |
CHLOROGENIC ACID | rxnorm |
CHLOROGENIC ACID | clinicaltrials |
HERIGUARD | clinicaltrials |
HY-N0055 | MedChemExpress |
233434 | Brenda |
LSM-43324 | LINCS |
MCULE-8135887819 | Mcule |
ZINC000002138728 | ZINC |
J108.009A | Nikkaji |
J954.882C | Nikkaji |
513080 | BindingDB |
256599 | Brenda |
60005294 | NMRShiftDB |
16112 | ChEBI |
123055296 | PubChem: Drugs of the Future |
C00852 | KEGG Ligand |
CHEMBL284616 | ChEMBL |
14852127 | PubChem: Thomson Pharma |
14901019 | PubChem: Thomson Pharma |
PD002138 | ProbesDrugs |
Chlorogenic-acid | Selleck |
202650-88-2 | ACToR |
318ADP12RI | FDA SRS |
158336 | Brenda |
139702 | Brenda |
169591 | Brenda |
HMDB0003164 | Human Metabolome Database |
DB12029 | DrugBank |
20186 | Brenda |
CB2478906 | ChemicalBook |
139703 | Brenda |
MTBLC16112 | Metabolights |
170417 | Brenda |
592 | Brenda |
1794427 | PubChem |
SCHEMBL19466 | SureChEMBL |
492483 | eMolecules |
29541115 | eMolecules |
The data in this table is sourced from UniChem at EBI. |