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	LMGL02019BTS
Common Name	DG(18:2(2E,4E)/15:0/0:0)
Systematic Name	1-(2E,4E-octadecadienoyl)-2-pentadecanoyl-sn-glycerol
Synonyms	DG(33:2); DG(15:0_18:2)
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	RSQXTSBPUHRLGQ-SPJFFFHQSA-N
InChI	InChI=1S/C36H66O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34( 32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h24,26,28,30,34,37H,3-23,25 ,27,29,31-33H2,1-2H3/b26-24+,30-28+/t34-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)