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	LMGL01010009
Common Name	MG(16:0/0:0/0:0)
Systematic Name	1-hexadecanoyl-sn-glycerol
Synonyms	MG(16:0); MG(16:0)
Exact Mass	330.2770 (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	C19H38O4
Category	Glycerolipids [GL]
Main Class	Monoradylglycerols [GL01]
Sub Class	Monoacylglycerols [GL0101]
PubChem Compound ID (CID)	-
InChIKey	QHZLMUACJMDIAE-SFHVURJKSA-N
InChI	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h 18,20-21H,2-17H2,1H3/t18-/m0/s1
SMILES	OC[C@]([H])(O)COC(CCCCCCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 23 Rings 0 Aromatic Rings 0 Rotatable Bonds 18   van der Waals Molecular Volume 369.78 Topological Polar Surface Area 66.76 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 5.22 Molar Refractivity 95.86