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	LMGL03029B0K
Common Name	TG(O-14:0/18:2(9E,12E)/11:0)
Systematic Name	1-tetradecyl-2-(9E,12E-octadecadienoyl)-3-undecanoyl-sn-glycerol
Synonyms	TG(O-43:2); TG(O-14:0_11:0_18:2)
Exact Mass	718.6475 (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	C46H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	VKQIPHMKQVYJCW-NDIUDBEASA-N
InChI	InChI=1S/C46H86O5/c1-4-7-10-13-16-19-21-23-24-25-26-28-31-34-37-40-46(48)51-44(4 3-50-45(47)39-36-33-30-18-15-12-9-6-3)42-49-41-38-35-32-29-27-22-20-17-14-11-8-5 -2/h16,19,23-24,44H,4-15,17-18,20-22,25-43H2,1-3H3/b19-16+,24-23+/t44-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)