Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	77211
Common Name:	3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid
Systematic Name:	3-(3-carboxy-4-methyl-5-pentyl-furan-2-yl)-propionic acid
RefMet Name:	3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acid
Synonyms:	CMPentylF; 2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid [PubChem Synonyms]
Exact Mass:	268.1311 (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:	C14H20O5
InChIKey:	RIJDKRLRDVBUHJ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Heterocyclic fatty acids [FA0115]
SMILES:	CCCCCc1c(C)c(c(CCC(=O)O)o1)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:	194501
LIPID MAPS ID:	LMFA01150047
CHEBI ID:	165398
HMDB ID:	HMDB0061643
Plant Metabolite Hub(Pmhub):	MS000074722

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