Dataset

Sinapic acid

This MassBank record with Accession MSBNK-RIKEN-PR307073 contains the MS2 mass spectrum of Sinapic acid with the InChIkey PCMORTLOPMLEFB-ONEGZZNKSA-N.

Chemical Info

InChI	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
SMILES	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
InChI Key	PCMORTLOPMLEFB-ONEGZZNKSA-N
Molecular Formula	C11H12O5
Exact Mass	224.068 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307073
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:40:41.905603
MetadataModified	2025-02-09T17:56:27.123253
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15714	ChEBI
CHEMBL109341	ChEMBL
SXX	PDBe
C00482	KEGG Ligand
DB08587	DrugBank
HY-W009732	MedChemExpress
ZINC000000153654	ZINC
J635.345B	Nikkaji
QUHQER	CCDC
J11.713G	Nikkaji
50341142	BindingDB
224785	Brenda
15172226	PubChem: Thomson Pharma
20035521	NMRShiftDB
SCHEMBL37312	SureChEMBL
CB8328696	ChemicalBook
HMDB0032616	Human Metabolome Database
196476	Brenda
5215	Brenda
21895	Brenda
MTBLC15714	Metabolights
134307	Brenda
1938	Brenda
162521	Brenda
14818985	PubChem: Thomson Pharma
637775	PubChem
P0I60993EC	FDA SRS
530-59-6	ACToR
7362-37-0	ACToR
PD002495	ProbesDrugs
514887	eMolecules
The data in this table is sourced from UniChem at EBI.