In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGL01010024
Common Name	MG(0:0/18:1(9Z)/0:0)
Systematic Name	2-(9Z-octadecenoyl)-sn-glycerol
Synonyms	MG(18:1); MG(18:1)
Exact Mass	356.2927 (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	C21H40O4
Category	Glycerolipids [GL]
Main Class	Monoradylglycerols [GL01]
Sub Class	Monoacylglycerols [GL0101]
PubChem Compound ID (CID)	-
InChIKey	UPWGQKDVAURUGE-KTKRTIGZSA-N
InChI	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)1 9-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)CO
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 25 Rings 0 Aromatic Rings 0 Rotatable Bonds 19   van der Waals Molecular Volume 401.74 Topological Polar Surface Area 66.76 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 5.78 Molar Refractivity 105.00