Structure database (LMSD)

Return to Databases Overview

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01020014
Common Name	Isostearic acid
Systematic Name	16-methyl-heptadecanoic acid
Synonyms	16-methyl margaric acid; Isooctadecanoic acid
Exact Mass	284.2715 (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	C18H36O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Branched fatty acids [FA0102]
LIPIDBANK ID	DFA0239
PubChem CID	21859
HMDB ID	HMDB0031066
PlantFA ID	10206
InChIKey	XDOFQFKRPWOURC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H 2,1-2H3,(H,19,20)
SMILES	C(CCCCCC(C)C)CCCCCCCCC(=O)O
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 20 Rings 0 Aromatic Rings 0 Rotatable Bonds 15   van der Waals Molecular Volume 334.90 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 6.19 Molar Refractivity 87.11