Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1919
Common Name:	3,4-Dimethyl-5-pentyl-2-furanundecanoic acid
Systematic Name:	12,15-epoxy-13,14-dimethyl-12,14-eicosadienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	350.2821 (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:	C22H38O3
InChIKey:	MCTXSZNBSIMKTO-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(CCCCCCCCCCC(=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:	13963867
LIPID MAPS ID:	LMFA01150002
HMDB ID:	HMDB0031126
Chemspider ID:	23255373
Plant Metabolite Hub(Pmhub):	MS000069772

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	15
van der Waals Molecular volume:	384.35 Å3 molecule-1
Toplogical Polar Sufrace Area:	50.44 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	6.77
Molar Refractivity:	104.30
Fraction sp3 Carbons:	0.77
sp3 Carbons:	17

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