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	LMGL0301CT1W
Common Name	TG(18:2(2E,4E)/13:0/11:0)
Systematic Name	1-(2E,4E-octadecadienoyl)-2-tridecanoyl-3-undecanoyl-sn-glycerol
Synonyms	TG(42:2); TG(11:0_13:0_18:2)
Exact Mass	718.6111 (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	C45H82O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XDJDCBUYTKALSV-HVHXSOMXSA-N
InChI	InChI=1S/C45H82O6/c1-4-7-10-13-16-19-21-22-23-24-25-27-29-32-35-38-44(47)50-41-4 2(40-49-43(46)37-34-31-28-18-15-12-9-6-3)51-45(48)39-36-33-30-26-20-17-14-11-8-5 -2/h29,32,35,38,42H,4-28,30-31,33-34,36-37,39-41H2,1-3H3/b32-29+,38-35+/t42-/m0/ s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)