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	LMGL0301CZHV
Common Name	TG(18:2(6Z,9Z)/14:1(9Z)/11:0)
Systematic Name	1-(6Z,9Z-octadecadienoyl)-2-(9Z-tetradecenoyl)-3-undecanoyl-sn-glycerol
Synonyms	TG(43:3); TG(11:0_14:1_18:2)
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	IUYIKOBIMGQXAV-VRIZFIDKSA-N
InChI	InChI=1S/C46H82O6/c1-4-7-10-13-16-19-21-22-23-24-26-27-30-33-36-39-45(48)51-42-4 3(41-50-44(47)38-35-32-29-18-15-12-9-6-3)52-46(49)40-37-34-31-28-25-20-17-14-11- 8-5-2/h14,17,22-23,26-27,43H,4-13,15-16,18-21,24-25,28-42H2,1-3H3/b17-14-,23-22- ,27-26-/t43-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCC/C=C\C/C=C\CCCCCCCC) =O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)