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	LMGL03029AF4
Common Name	TG(O-14:0/12:0/20:4(5E,8E,11E,14E))
Systematic Name	1-tetradecyl-2-dodecanoyl-3-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
Synonyms	TG(O-46:4); TG(O-14:0_12:0_20:4)
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	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	MSIQLRDUXGVLMU-VSIJRUOKSA-N
InChI	InChI=1S/C49H88O5/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-31-33-36-39-42-48(50)5 3-46-47(54-49(51)43-40-37-34-30-18-15-12-9-6-3)45-52-44-41-38-35-32-29-22-20-17- 14-11-8-5-2/h16,19,23-24,26-27,31,33,47H,4-15,17-18,20-22,25,28-30,32,34-46H2,1- 3H3/b19-16+,24-23+,27-26+,33-31+/t47-/m1/s1
SMILES	C(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCC CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)