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	LMFA01030060
Common Name	Margaroleic acid
Systematic Name	9Z-heptadecenoic acid
Synonyms	cis-9-heptadecenoic acid; C17:1n-8; 9-heptadecylenic acid
Exact Mass	268.2402 (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	C17H32O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
LIPIDBANK ID	DFA0099
PubChem CID	5282748
KEGG ID	C16536
HMDB ID	HMDB0062437
PlantFA ID	10364
InChIKey	QSBYPNXLFMSGKH-HJWRWDBZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10- 16H2,1H3,(H,18,19)/b9-8-
SMILES	C(CCCCCCC(=O)O)/C=C\CCCCCCC
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 19 Rings 0 Aromatic Rings 0 Rotatable Bonds 14   van der Waals Molecular Volume 314.96 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 5.72 Molar Refractivity 82.47