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	LMGL0301DU4U
Common Name	TG(18:3(9Z,12Z,15Z)/11:0/12:0)
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-2-undecanoyl-3-dodecanoyl-sn-glycerol
Synonyms	TG(41:3); TG(11:0_12:0_18:3)
Exact Mass	702.5798 (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	C44H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XHMRMVOQYPODLJ-RUBYYXFGSA-N
InChI	InChI=1S/C44H78O6/c1-4-7-10-13-16-19-20-21-22-23-24-26-29-31-34-37-43(46)49-40-4 1(50-44(47)38-35-32-27-18-15-12-9-6-3)39-48-42(45)36-33-30-28-25-17-14-11-8-5-2/ h7,10,16,19,21-22,41H,4-6,8-9,11-15,17-18,20,23-40H2,1-3H3/b10-7-,19-16-,22-21-/ t41-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)