Dataset

Prostaglandin A1

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108312_1273 contains the MS2 mass spectrum of Prostaglandin A1 with the InChIkey BGKHCLZFGPIKKU-LDDQNKHRSA-N.

Chemical Info

InChI	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
SMILES	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI Key	BGKHCLZFGPIKKU-LDDQNKHRSA-N
Molecular Formula	C20H32O4
Exact Mass	336.230 g/mol

Data and Resources

Prostaglandin A1HTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108312_1273
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:31:52.739141
MetadataModified	2024-01-11T09:31:52.889103
MetadataPublished	2022-04-08

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J15.628K	Nikkaji
PROSTA	CCDC
CB3666883	ChemicalBook
LSM-42846	LINCS
LMFA03010005	LipidMaps
ZINC000004096507	ZINC
15545	ChEBI
CHEMBL1084644	ChEMBL
95400	Brenda
3093	Brenda
MTBLC15545	Metabolights
49345	Brenda
RPG	PDBe
73803	Brenda
HMDB0002656	Human Metabolome Database
31240787	eMolecules
531167	eMolecules
5281912	PubChem
60021107	NMRShiftDB
PD021507	ProbesDrugs
14900079	PubChem: Thomson Pharma
14875504	PubChem: Thomson Pharma
VYR271N44P	FDA SRS
SCHEMBL6417548	SureChEMBL
The data in this table is sourced from UniChem at EBI.