Dataset

PGD2

This MassBank record with Accession MSBNK-Chubu_Univ-UT000341 contains the MS2 mass spectrum of PGD2 with the InChIkey BHMBVRSPMRCCGG-OUTUXVNYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
SMILES CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O
InChI Key BHMBVRSPMRCCGG-OUTUXVNYSA-N
Molecular Formula C20H32O5
Exact Mass 352.225 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-UT000341
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:46:34.746769
MetadataModified 2024-01-11T12:46:34.925397
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PG2 PDBe
15555 ChEBI
12012669 PubChem: Drugs of the Future
CHEMBL1235252 ChEMBL
DB02056 DrugBank
LMFA03010004 LipidMaps
HY-101988 MedChemExpress
1891 Guide to Pharmacology
1881 Guide to Pharmacology
J16.416J Nikkaji
21544 BindingDB
ZINC000085994848 ZINC
25692056 eMolecules
162170 Brenda
HMDB0001403 Human Metabolome Database
1985 Brenda
7609 Brenda
8977 Brenda
MTBLC15555 Metabolights
C00696 KEGG Ligand
DTXSID30897162 EPA CompTox Dashboard
531164 eMolecules
SCHEMBL2508829 SureChEMBL
RXY07S6CZ2 FDA SRS
PD008186 ProbesDrugs
60020635 NMRShiftDB
15496745 PubChem: Thomson Pharma
448457 PubChem
143486570 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.