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	LMGL03049K2A
Common Name	TG(P-16:1(11Z)/12:0/18:2(2E,4E))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-dodecanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
Synonyms	TG(P-46:3); TG(P-16:1_12:0_18:2)
Exact Mass	756.6632 (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	C49H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	JEUHNMZTZXXPTL-RIFLPGQUSA-N
InChI	InChI=1S/C49H88O5/c1-4-7-10-13-16-19-21-23-25-26-28-31-33-36-39-42-48(50)53-46-4 7(54-49(51)43-40-37-34-30-18-15-12-9-6-3)45-52-44-41-38-35-32-29-27-24-22-20-17- 14-11-8-5-2/h14,17,33,36,39,41-42,44,47H,4-13,15-16,18-32,34-35,37-38,40,43,45-4 6H2,1-3H3/b17-14-,36-33+,42-39-,44-41-/t47-/m1/s1
SMILES	C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\C CCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)