Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	77080
Common Name:	13-(3,4-dimethyl-5-pentylfuran-2-yl)-tridecanoic acid
Systematic Name:	13-(5-pentyl-3,4-dimethylfuran-2-yl)-tridecanoic acid
Synonyms:	13D5 [PubChem Synonyms]
Exact Mass:	378.3134 (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:	C24H42O3
InChIKey:	RCISJPUCXSEESK-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)c(CCCCCCCCCCCCC(=O)O)o1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71443942
LIPID MAPS ID:	LMFA01150015
HMDB ID:	HMDB0061649
Plant Metabolite Hub(Pmhub):	MS000109260

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