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	LMGL0301C92A
Common Name	TG(18:2(9E,12E)/14:0/11:0)
Systematic Name	1-(9E,12E-octadecadienoyl)-2-tetradecanoyl-3-undecanoyl-sn-glycerol
Synonyms	TG(43:2); TG(11:0_14:0_18:2)
Exact Mass	732.6268 (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	C46H84O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	QTHVFFCMOAHMAI-HDWFUOCMSA-N
InChI	InChI=1S/C46H84O6/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/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3/b19-16+,23-22+/t43-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)