Dataset

Chlorogenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00624 contains the MS2 mass spectrum of Chlorogenic acid with the InChIkey CWVRJTMFETXNAD-JUHZACGLSA-N.

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
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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00624
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:41:28.627120
MetadataModified	2024-01-11T16:41:28.801225
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
16112	ChEBI
123055296	PubChem: Drugs of the Future
C00852	KEGG Ligand
CHEMBL284616	ChEMBL
492483	eMolecules
29541115	eMolecules
LSM-43324	LINCS
MCULE-8135887819	Mcule
ZINC000002138728	ZINC
CHLOROGENIC ACID	DailyMed
60005294	NMRShiftDB
50327036	BindingDB
CHLOROGENIC ACID	clinicaltrials
HERIGUARD	clinicaltrials
HY-N0055	MedChemExpress
233434	Brenda
CHLOROGENIC ACID	rxnorm
139703	Brenda
CB2478906	ChemicalBook
20186	Brenda
DB12029	DrugBank
HMDB0003164	Human Metabolome Database
169591	Brenda
139702	Brenda
158336	Brenda
592	Brenda
170417	Brenda
MTBLC16112	Metabolights
513080	BindingDB
256599	Brenda
BIQTED	CCDC
J954.882C	Nikkaji
J108.009A	Nikkaji
SCHEMBL19466	SureChEMBL
1794427	PubChem
14852127	PubChem: Thomson Pharma
14901019	PubChem: Thomson Pharma
Chlorogenic-acid	Selleck
318ADP12RI	FDA SRS
202650-88-2	ACToR
PD002138	ProbesDrugs
The data in this table is sourced from UniChem at EBI.