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	LMGL03019ABD
Common Name	TG(10:0/10:0/20:1(13Z))
Systematic Name	1,2-di-decanoyl-3-(13Z-eicosenoyl)-sn-glycerol
Synonyms	TG(40:1); TG(10:0_10:0_20:1)
Exact Mass	692.5955 (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	C43H80O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	YXEUHJBULRPINJ-LQOXNGKESA-N
InChI	InChI=1S/C43H80O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-30-33-36-42(45)4 8-39-40(49-43(46)37-34-31-27-15-12-9-6-3)38-47-41(44)35-32-29-26-14-11-8-5-2/h17 -18,40H,4-16,19-39H2,1-3H3/b18-17-/t40-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)