Dataset

L-Isoleucine

This MassBank record with Accession MSBNK-BGC_Munich-RP000801 contains the MS2 mass spectrum of L-Isoleucine with the InChIkey AGPKZVBTJJNPAG-WHFBIAKZSA-N.

Chemical Info

InChI	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
SMILES	CC[C@H](C)[C@@H](C(=O)O)N
InChI Key	AGPKZVBTJJNPAG-WHFBIAKZSA-N
Molecular Formula	C6H13NO2
Exact Mass	131.095 g/mol

Data and Resources

L-IsoleucineHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BGC_Munich-RP000801
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:31:39.904221
MetadataModified	2025-02-09T08:43:43.410336
MetadataPublished	2017-10-20

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL8869	SureChEMBL
20026338	NMRShiftDB
PA164750430	PharmGKB
ZINC000003581355	ZINC
MTBLC17191	Metabolights
1074	Brenda
113734	Brenda
1088	Brenda
311	Brenda
1028	Brenda
113712	Brenda
HMDB0000172	Human Metabolome Database
58045	Rhea
DTXSID2046882	EPA CompTox Dashboard
CB2678131	ChemicalBook
isoleucine	DailyMed
MTBLC58045	Metabolights
34464-35-2	ACToR
ile_L	Recon
410078-51-2	ACToR
04Y7590D77	FDA SRS
CHEMBL1233584	ChEMBL
PD010191	ProbesDrugs
6306	PubChem
15170678	PubChem: Thomson Pharma
7043901	PubChem
15297247	PubChem: Thomson Pharma
523639	eMolecules
L-ISOLEUCINE	clinicaltrials
5HX0BYT4E3	FDA SRS
MCULE-2215911951	Mcule
DTXSID1047441	EPA CompTox Dashboard
4129	DrugCentral
HY-N0771	MedChemExpress
ISOLEUCINE	clinicaltrials
ISOLEUCINE	rxnorm
ISOLEUCINE	DailyMed
3311	Guide to Pharmacology
J2.818E	Nikkaji
LISLEU	CCDC
18140	BindingDB
229580	Brenda
LMFA01100047	LipidMaps
58045	ChEBI
17191	ChEBI
ILE	PDBe
DB00167	DrugBank
C00407	KEGG Ligand
The data in this table is sourced from UniChem at EBI.