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	LMGL03049K1Y
Common Name	TG(P-16:1(11Z)/12:0/17:1(9Z))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-dodecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol
Synonyms	TG(P-45:2); TG(P-16:1_12:0_17:1)
Exact Mass	744.6632 (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	C48H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	GGVAGAHTTUYQKW-YYFCAUPSSA-N
InChI	InChI=1S/C48H88O5/c1-4-7-10-13-16-19-21-23-25-27-30-32-35-38-41-47(49)52-45-46(5 3-48(50)42-39-36-33-29-18-15-12-9-6-3)44-51-43-40-37-34-31-28-26-24-22-20-17-14- 11-8-5-2/h14,17,21,23,40,43,46H,4-13,15-16,18-20,22,24-39,41-42,44-45H2,1-3H3/b1 7-14-,23-21-,43-40-/t46-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)