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	LMGL03019K0I
Common Name	TG(12:0/11:0/20:3(8Z,11Z,14Z))
Systematic Name	1-dodecanoyl-2-undecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
Synonyms	TG(43:3); TG(11:0_12:0_20:3)
Exact Mass	730.6111 (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	C46H82O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	DUJQDYNOEKUCGY-PCDDXQFZSA-N
InChI	InChI=1S/C46H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-28-31-33-36-39-45(48)5 1-42-43(52-46(49)40-37-34-29-18-15-12-9-6-3)41-50-44(47)38-35-32-30-27-17-14-11- 8-5-2/h16,19,21-22,24-25,43H,4-15,17-18,20,23,26-42H2,1-3H3/b19-16-,22-21-,25-24 -/t43-/m1/s1
SMILES	C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCC) =O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)