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	LMGL03019FLZ
Common Name	TG(11:0/10:0/17:1(9Z))
Systematic Name	1-undecanoyl-2-decanoyl-3-(9Z-heptadecenoyl)-sn-glycerol
Synonyms	TG(38:1); TG(10:0_11:0_17:1)
Exact Mass	664.5642 (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	C41H76O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	CNCMFDWAWPYOTJ-OQHNRNOKSA-N
InChI	InChI=1S/C41H76O6/c1-4-7-10-13-16-18-19-20-21-22-23-26-28-31-34-40(43)46-37-38(4 7-41(44)35-32-29-24-15-12-9-6-3)36-45-39(42)33-30-27-25-17-14-11-8-5-2/h19-20,38 H,4-18,21-37H2,1-3H3/b20-19-/t38-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)