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	LMGL02010013
Common Name	DG(16:1(9Z)/17:0/0:0)
Systematic Name	1-(9Z-hexadecenoyl)-2-heptadecanoyl-sn-glycerol
Synonyms	DG(33:1); DG(16:1_17:0)
Exact Mass	580.5067 (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	C36H68O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	RCRXXXXIDYOQSK-KAXNKQQTSA-N
InChI	InChI=1S/C36H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34(32-37) 33-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,34,37H,3-13,15,17-33 H2,1-2H3/b16-14-/t34-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 41 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 667.39 Topological Polar Surface Area 72.83 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 5   logP 11.42 Molar Refractivity 174.56