Dataset

Sinapic acid

This MassBank record with Accession MSBNK-RIKEN-PR307089 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-PR307089
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:43:03.887247
MetadataModified	2024-01-11T20:43:04.051298
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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