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	LMGL03019QBL
Common Name	TG(13:0/11:0/18:4(9E,11E,13E,15E))
Systematic Name	1-tridecanoyl-2-undecanoyl-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
Synonyms	TG(42:4); TG(11:0_13:0_18:4)
Exact Mass	714.5798 (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	C45H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XERXLYCCOYMXCB-ZDDKPIIGSA-N
InChI	InChI=1S/C45H78O6/c1-4-7-10-13-16-19-21-22-23-24-25-27-30-32-35-38-44(47)50-41-4 2(51-45(48)39-36-33-28-18-15-12-9-6-3)40-49-43(46)37-34-31-29-26-20-17-14-11-8-5 -2/h7,10,13,16,19,21-23,42H,4-6,8-9,11-12,14-15,17-18,20,24-41H2,1-3H3/b10-7+,16 -13+,21-19+,23-22+/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCCC)= O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)