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	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
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