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	LMGL03019K3Z
Common Name	TG(12:0/13:0/12:0)
Systematic Name	1,3-di-dodecanoyl-2-tridecanoyl-sn-glycerol
Synonyms	TG(37:0); TG(12:0_12:0_13:0)
Exact Mass	652.5642 (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	C40H76O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	KDKPZWCJVSFOKU-UHFFFAOYSA-N
InChI	InChI=1S/C40H76O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37(35-44-38(41)32-2 9-26-23-20-17-14-11-8-5-2)36-45-39(42)33-30-27-24-21-18-15-12-9-6-3/h37H,4-36H2, 1-3H3
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)