Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	101
Common Name:	Tiglic acid
Systematic Name:	2-methyl-2E-butenoic acid
RefMet Name:	Tiglic acid
Synonyms:	alpha,beta-dimethyl acrylic acid; 2-Methyl-2-butenoic acid; (E)-2-methyl-Crotonic acid [PubChem Synonyms]
Exact Mass:	100.0524 (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:	C5H8O2
InChIKey:	UIERETOOQGIECD-ONEGZZNKSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C=C(\C)/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:	125468
LIPID MAPS ID:	LMFA01020030
CHEBI ID:	9592
HMDB ID:	HMDB0001470
KEGG ID:	C08279
Chemspider ID:	111629
METLIN ID:	6261
BMRB ID:	bmse000727
NP-MRD ID(NMR):	NP0000703
Plant Metabolite Hub(Pmhub):	MS000002744

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