Dataset

Chlorogenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00621 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-FIO00621
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:37:59.195264
MetadataModified	2024-01-11T16:37:59.375158
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.