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	LMGL03049NCN
Common Name	TG(P-16:1(11Z)/20:1(13E)/11:0)
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-(13E-eicosenoyl)-3-undecanoyl-sn-glycerol
Synonyms	TG(P-47:2); TG(P-16:1_11:0_20:1)
Exact Mass	772.6945 (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	C50H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	LEEVZJSJHHFZAE-QDELIBANSA-N
InChI	InChI=1S/C50H92O5/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-35-38-41-44-50(52)5 5-48(47-54-49(51)43-40-37-34-18-15-12-9-6-3)46-53-45-42-39-36-33-31-29-24-22-20- 17-14-11-8-5-2/h14,17,19,21,42,45,48H,4-13,15-16,18,20,22-41,43-44,46-47H2,1-3H3 /b17-14-,21-19+,45-42-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CC CC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)