Dataset

PGJ2

This MassBank record with Accession MSBNK-Chubu_Univ-UT000364 contains the MS2 mass spectrum of PGJ2 with the InChIkey UQOQENZZLBSFKO-POPPZSFYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
SMILES CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O
InChI Key UQOQENZZLBSFKO-POPPZSFYSA-N
Molecular Formula C20H30O4
Exact Mass 334.214 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Chubu_Univ-UT000364
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:46:45.491865
MetadataModified 2024-01-11T12:46:45.663488
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID4041105 EPA CompTox Dashboard
LMFA03010019 LipidMaps
J39.531E Nikkaji
1885 Guide to Pharmacology
C05957 KEGG Ligand
CHEMBL1397260 ChEMBL
27485 ChEBI
593953 eMolecules
HMDB0002710 Human Metabolome Database
MTBLC27485 Metabolights
220324 Brenda
ZINC000012496015 ZINC
5280884 PubChem
60021062 NMRShiftDB
PD020572 ProbesDrugs
60203-57-8 ACToR
14875409 PubChem: Thomson Pharma
16292254 PubChem: Thomson Pharma
SCHEMBL5700581 SureChEMBL
The data in this table is sourced from UniChem at EBI.