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	LMGL02010017
Common Name	DG(16:0/17:2(9Z,12Z)/0:0)
Systematic Name	1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	DG(33:2); DG(16:0_17:2)
Exact Mass	578.4910 (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	C36H66O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	IVLNXZJTWARNML-AYOYKULDSA-N
InChI	InChI=1S/C36H66O5/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/h9,11,15,17,34,37H,3-8,10,1 2-14,16,18-33H2,1-2H3/b11-9-,17-15-/t34-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=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 41 Rings 0 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 664.75 Topological Polar Surface Area 72.83 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 5   logP 11.19 Molar Refractivity 174.47