Dataset

Arachidonic acid

This MassBank record with Accession MSBNK-BS-BS003979 contains the MS2 mass spectrum of Arachidonic acid with the InChIkey YZXBAPSDXZZRGB-DOFZRALJSA-N.

Chemical Info

InChI	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
SMILES	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI Key	YZXBAPSDXZZRGB-DOFZRALJSA-N
Molecular Formula	C20H32O2
Exact Mass	304.240 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003979
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:45.219845
MetadataModified	2024-01-11T12:36:45.407664
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C00219	KEGG Ligand
CHEMBL15594	ChEMBL
ACD	PDBe
60018527	NMRShiftDB
478458	eMolecules
14800661	PubChem: Thomson Pharma
506-32-1	ACToR
93444-49-6	ACToR
27YG812J1I	FDA SRS
arachidonic acid	Atlas
ARACHIDONIC ACID	clinicaltrials
444899	PubChem
PD001267	ProbesDrugs
57898	Brenda
CB8112259	ChemicalBook
MTBLC15843	Metabolights
HMDB0001043	Human Metabolome Database
9572	Brenda
DB04557	DrugBank
9997	Brenda
290	Brenda
15843	ChEBI
2391	Guide to Pharmacology
42609	Brenda
619	Brenda
MolPort-003-666-529	MolPort
SCHEMBL16162	SureChEMBL
J12.228I	Nikkaji
22319	BindingDB
ARACHIDONATE	rxnorm
ARACHIDONIC ACID	rxnorm
HY-109590	MedChemExpress
180195	Brenda
ZINC000004474696	ZINC
LSM-43316	LINCS
DTXSID4040420	EPA CompTox Dashboard
LMFA01030001	LipidMaps
The data in this table is sourced from UniChem at EBI.