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	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
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