Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	337
Common Name:	Valproic acid
Systematic Name:	2-propylpentanoic acid
RefMet Name:	Valproic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	144.1150 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H16O2
InChIKey:	NIJJYAXOARWZEE-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Branched fatty acids [FA0102]
MoNA MS spectra:	View MS spectra
SMILES:	CCCC(CCC)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3121
LIPID MAPS ID:	LMFA01020291
CHEBI ID:	39867
HMDB ID:	HMDB0001877
KEGG ID:	C07185
Chemspider ID:	3009
METLIN ID:	2986
EPA CompTox DB:	DTXCID803733
Plant Metabolite Hub(Pmhub):	MS000009663

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y