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	LMGL03019VL4
Common Name	TG(14:0/11:0/13:0)
Systematic Name	1-tetradecanoyl-2-undecanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(38:0); TG(11:0_13:0_14:0)
Exact Mass	666.5798 (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	C41H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	JNAMBSJQYNZTPQ-LHEWISCISA-N
InChI	InChI=1S/C41H78O6/c1-4-7-10-13-16-19-21-23-26-28-31-34-40(43)46-37-38(47-41(44)3 5-32-29-24-18-15-12-9-6-3)36-45-39(42)33-30-27-25-22-20-17-14-11-8-5-2/h38H,4-37 H2,1-3H3/t38-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)