Dataset

Eicosapentaenoic acid

This MassBank record with Accession MSBNK-BGC_Munich-RP030502 contains the MS2 mass spectrum of Eicosapentaenoic acid with the InChIkey JAZBEHYOTPTENJ-JLNKQSITSA-N.

Chemical Info

InChI	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI Key	JAZBEHYOTPTENJ-JLNKQSITSA-N
Molecular Formula	C20H30O2
Exact Mass	302.225 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BGC_Munich-RP030502
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:31:47.145916
MetadataModified	2025-02-09T08:45:19.780344
MetadataPublished	2017-10-27

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14776226	PubChem: Thomson Pharma
446284	PubChem
60018812	NMRShiftDB
147966	Brenda
eicosapantaenoic acid	Atlas
AAN7QOV9EA	FDA SRS
10417-94-4	ACToR
PD010195	ProbesDrugs
509162	eMolecules
PA164746077	PharmGKB
MTBLC28364	Metabolights
41642	Brenda
5496	Brenda
126492	Brenda
ZINC000004474603	ZINC
9998	Brenda
2992	Brenda
16892	Brenda
HMDB0001999	Human Metabolome Database
215747	Brenda
icosapent	DailyMed
20256	Brenda
SCHEMBL20469	SureChEMBL
DB00159	DrugBank
C06428	KEGG Ligand
CHEMBL460026	ChEMBL
28364	ChEBI
EPA	PDBe
EICOSAPENTAENOATE	rxnorm
EICOSAPENTAENOIC ACID	rxnorm
ICOSAPENT	clinicaltrials
EICOSAPENTAENOIC ACID	clinicaltrials
HY-B0660	MedChemExpress
ICOSAPENT	DailyMed
LSM-42964	LINCS
DTXSID9041023	EPA CompTox Dashboard
LMFA01030759	LipidMaps
3362	Guide to Pharmacology
J343.473G	Nikkaji
50242349	BindingDB
3174	DrugCentral
The data in this table is sourced from UniChem at EBI.