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	LMGL03049QAT
Common Name	TG(P-16:1(9Z)/11:0/14:1(9Z))
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-undecanoyl-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	TG(P-41:2); TG(P-16:1_11:0_14:1)
Exact Mass	688.6006 (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	C44H80O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	DXBWFDYCVZPXGZ-QKZNDWBPSA-N
InChI	InChI=1S/C44H80O5/c1-4-7-10-13-16-19-21-22-23-25-27-30-33-36-39-47-40-42(49-44(4 6)38-35-32-28-18-15-12-9-6-3)41-48-43(45)37-34-31-29-26-24-20-17-14-11-8-5-2/h14 ,17,19,21,36,39,42H,4-13,15-16,18,20,22-35,37-38,40-41H2,1-3H3/b17-14-,21-19-,39 -36-/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)