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	LMGL03019AAN
Common Name	TG(10:0/10:0/17:2(9Z,12Z))
Systematic Name	1,2-di-decanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	TG(37:2); TG(10:0_10:0_17:2)
Exact Mass	648.5329 (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	C40H72O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	DZVSHAAWNOQNLW-GWOMEMRSSA-N
InChI	InChI=1S/C40H72O6/c1-4-7-10-13-16-17-18-19-20-21-22-25-27-30-33-39(42)45-36-37(4 6-40(43)34-31-28-24-15-12-9-6-3)35-44-38(41)32-29-26-23-14-11-8-5-2/h13,16,18-19 ,37H,4-12,14-15,17,20-36H2,1-3H3/b16-13-,19-18-/t37-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)