Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	81
Common Name:	Isopalmitic acid
Systematic Name:	14-methyl-pentadecanoic acid
RefMet Name:	Isopalmitic acid
Synonyms:	14-methyl pentadecylic acid [PubChem Synonyms]
Exact Mass:	256.2402 (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:	C16H32O2
InChIKey:	ZONJATNKKGGVSU-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Branched fatty acids [FA0102]
SMILES:	CC(C)CCCCCCCCCCCCC(O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36247
LIPID MAPS ID:	LMFA01020010
CHEBI ID:	84890
HMDB ID:	HMDB0031068
Chemspider ID:	33331
Plant Metabolite Hub(Pmhub):	MS000011861

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	300.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	5.41
Molar Refractivity:	77.88
Fraction sp3 Carbons:	0.94
sp3 Carbons:	15

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