Dataset

Margaric acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N105258_63A5 contains the MS2 mass spectrum of Margaric acid with the InChIkey KEMQGTRYUADPNZ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
SMILES CCCCCCCCCCCCCCCCC(O)=O
InChI Key KEMQGTRYUADPNZ-UHFFFAOYSA-N
Molecular Formula C17H34O2
Exact Mass 270.256 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N105258_63A5
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:30:52.018849
MetadataModified 2024-01-11T09:30:52.191612
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-9357391090 Mcule
SCHEMBL5941 SureChEMBL
V987Y9OZ8L FDA SRS
10465 PubChem
60018544 NMRShiftDB
PD044692 ProbesDrugs
67701-03-5 ACToR
506-12-7 ACToR
1338-46-1 ACToR
37231-04-2 ACToR
68424-37-3 ACToR
28829-31-4 ACToR
ZINC000024805047 ZINC
CB7668087 ChemicalBook
X90 PDBe
HMDB0002259 Human Metabolome Database
34623 Brenda
MTBLC32365 Metabolights
15197377 PubChem: Thomson Pharma
516355 eMolecules
CHEMBL1172910 ChEMBL
32365 ChEBI
MARGARIC ACID rxnorm
DARWAU CCDC
J43.341A Nikkaji
HY-W004284 MedChemExpress
LMFA01010017 LipidMaps
DTXSID5021596 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.