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	LMGL0301FR8H
Common Name	TG(20:4(5E,8E,11E,14E)/11:0/10:0)
Systematic Name	1-(5E,8E,11E,14E-eicosatetraenoyl)-2-undecanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(41:4); TG(10:0_11:0_20:4)
Exact Mass	700.5642 (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	C44H76O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	LVTJEAXKTUBTGQ-QLDHRGBHSA-N
InChI	InChI=1S/C44H76O6/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-29-31-34-37-43(46)4 9-40-41(39-48-42(45)36-33-30-27-15-12-9-6-3)50-44(47)38-35-32-28-17-14-11-8-5-2/ h16,18,20-21,23-24,26,29,41H,4-15,17,19,22,25,27-28,30-40H2,1-3H3/b18-16+,21-20+ ,24-23+,29-26+/t41-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC )=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)