Dataset

Chlorogenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00625 contains the MS2 mass spectrum of Chlorogenic acid with the InChIkey CWVRJTMFETXNAD-JUHZACGLSA-N.

Chemical Info

molecular Image
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
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
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
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.