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	LMGL03049K4A
Common Name	TG(P-16:1(11Z)/13:0/17:2(9Z,12Z))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-tridecanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	TG(P-46:3); TG(P-16:1_13:0_17:2)
Exact Mass	756.6632 (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	C49H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	BMTHQTKIUXRYHI-DXLVDMFOSA-N
InChI	InChI=1S/C49H88O5/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-48(50)53-46-47(5 4-49(51)43-40-37-34-30-21-18-15-12-9-6-3)45-52-44-41-38-35-32-29-27-25-23-20-17- 14-11-8-5-2/h13-14,16-17,22,24,41,44,47H,4-12,15,18-21,23,25-40,42-43,45-46H2,1- 3H3/b16-13-,17-14-,24-22-,44-41-/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\ CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)