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	LMGL03019ADP
Common Name	TG(10:0/11:0/20:2(11Z,14Z))
Systematic Name	1-decanoyl-2-undecanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
Synonyms	TG(41:2); TG(10:0_11:0_20:2)
Exact Mass	704.5955 (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	C44H80O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	HWQHQOUTEARQKH-MDFXYTNKSA-N
InChI	InChI=1S/C44H80O6/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/ h16,18,20-21,41H,4-15,17,19,22-40H2,1-3H3/b18-16-,21-20-/t41-/m1/s1
SMILES	C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)