Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01090047
Common Name	10-fluoro-capric acid
Systematic Name	10-fluoro-decanoic acid
Synonyms	10:0(10F)
Exact Mass	190.1369 (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	C10H19FO2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Halogenated fatty acids [FA0109]
PubChem CID	9542
CHEBI ID	137794
InChIKey	LXJHQFGNWFLQTR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H19FO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9H2,(H,12,13) Click to highlight InChI
SMILES	C(CCCCCCCCCF)(=O)O Click to highlight SMILES
Status	Active
References	Natural halogenated fatty acids: their analogues and derivatives Valery M Dembitsky and Morris Srebnik Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
Heavy Atoms 13 Rings 0 Aromatic Rings 0 Rotatable Bonds 9   van der Waals Molecular Volume 202.57 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 3.45 Molar Refractivity 51.04