Dataset

1,5-Dicaffeoylquinic acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM000306 contains the MS2 mass spectrum of 1,5-Dicaffeoylquinic acid with the InChIkey YDDUMTOHNYZQPO-RVXRWRFUSA-N.

Chemical Info

InChI	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
SMILES	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O
InChI Key	YDDUMTOHNYZQPO-RVXRWRFUSA-N
Molecular Formula	C25H24O12
Exact Mass	516.455 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-RIKEN_ReSpect-PM000306
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:14:49.991581
MetadataModified	2025-02-09T19:13:28.326443
MetadataPublished	2006-04-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C10445	KEGG Ligand
J3.079.817A	Nikkaji
QASVEP	CCDC
3124	DrugCentral
520	ChEBI
HY-N0359	MedChemExpress
50369484	BindingDB
J354.360I	Nikkaji
CHEMBL487258	ChEMBL
MTBLC520	Metabolights
HMDB0030093	Human Metabolome Database
CB8261807	ChemicalBook
ZINC000004098728	ZINC
210741	Brenda
58947	Brenda
5281769	PubChem
60028520	NMRShiftDB
PD072212	ProbesDrugs
103058363	PubChem: Thomson Pharma
SCHEMBL42528	SureChEMBL
30964-13-7	ACToR
85D81U9JAV	FDA SRS
32453085	eMolecules
The data in this table is sourced from UniChem at EBI.