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	LMGL03019AVE
Common Name	TG(10:0/16:1(7Z)/17:2(9Z,12Z))
Systematic Name	1-decanoyl-2-(7Z-hexadecenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	TG(43:3); TG(10:0_16:1_17:2)
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	LKBQWRBJTZOASC-LXENPCNTSA-N
InChI	InChI=1S/C46H82O6/c1-4-7-10-13-16-18-20-22-24-25-27-30-33-36-39-45(48)51-42-43(4 1-50-44(47)38-35-32-29-15-12-9-6-3)52-46(49)40-37-34-31-28-26-23-21-19-17-14-11- 8-5-2/h13,16,20,22-23,26,43H,4-12,14-15,17-19,21,24-25,27-42H2,1-3H3/b16-13-,22- 20-,26-23-/t43-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCC) =O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)