Dataset

LEVULINIC ACID

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP010606 contains the MS mass spectrum of LEVULINIC ACID with the InChIkey JOOXCMJARBKPKM-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
SMILES	CC(=O)CCC(O)=O
InChI Key	JOOXCMJARBKPKM-UHFFFAOYSA-N
Molecular Formula	C5H8O3
Exact Mass	116.047 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-Fac_Eng_Univ_Tokyo-JP010606
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:56:11.582555
MetadataModified	2024-01-11T15:56:11.741760
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
11579	PubChem
PD008114	ProbesDrugs
15188728	PubChem: Thomson Pharma
123-76-2	ACToR
RYX5QG61EI	FDA SRS
MCULE-1392778065	Mcule
SCHEMBL20868	SureChEMBL
J10.067F	Nikkaji
10008922	NMRShiftDB
45630	ChEBI
DTXSID8021648	EPA CompTox Dashboard
LMFA01060006	LipidMaps
ZINC000000586584	ZINC
NIPPEJ	CCDC
82191	BindingDB
LEVULINIC ACID	DailyMed
HY-Y0839	MedChemExpress
CALCIUM LEVULINATE	rxnorm
LEVULINIC ACID	clinicaltrials
CALCIUM LAEVULINATE	clinicaltrials
CALCIUM LEVULINATE	clinicaltrials
MAGNESIUM DIASPORAL	clinicaltrials
MAGNESIUM LEVULINATE	clinicaltrials
LEVULINIC ACID	rxnorm
100859	Brenda
166631	Brenda
50078	Brenda
CB3213533	ChemicalBook
8266	Brenda
HMDB0000720	Human Metabolome Database
56601	Brenda
MTBLC45630	Metabolights
SHF	PDBe
DB02239	DrugBank
CHEMBL1235931	ChEMBL
711531	eMolecules
The data in this table is sourced from UniChem at EBI.