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	LMFA01020096
Common Name	Isononadecanoic acid
Systematic Name	17-methyl-octadecanoic acid
Synonyms	-
Exact Mass	298.2872 (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	C19H38O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Branched fatty acids [FA0102]
LIPIDBANK ID	DFA7064
PubChem CID	3083779
HMDB ID	HMDB0037397
PlantFA ID	10207
InChIKey	YETXGSGCWODRAA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3- 17H2,1-2H3,(H,20,21)
SMILES	C(CCCCCCC(C)C)CCCCCCCCC(=O)O
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 21 Rings 0 Aromatic Rings 0 Rotatable Bonds 16   van der Waals Molecular Volume 352.20 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 6.58 Molar Refractivity 91.73