Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01020009
Common Name	Isopentadecylic acid
Systematic Name	13-methyl-tetradecanoic acid
Synonyms	13-methylmyristic acid; Isopentadecanoic acid; Subtilopentadecanoic acid
Exact Mass	242.2246 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C15H30O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Branched fatty acids [FA0102]
LIPIDBANK ID	DFA0234
PubChem CID	151014
HMDB ID	HMDB0061707
CHEBI ID	39250
PlantFA ID	10369
SWISSLIPIDS ID	SLM:000000047
InChIKey	ZOCYQVNGROEVLU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,( H,16,17)
SMILES	C(CCC(C)C)CCCCCCCCC(=O)O
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 17 Rings 0 Aromatic Rings 0 Rotatable Bonds 12   van der Waals Molecular Volume 283.00 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 5.02 Molar Refractivity 73.26