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	LMGL03049FSM
Common Name	TG(P-16:0/13:0/12:0)
Systematic Name	1-(1Z-hexadecenyl)-2-tridecanoyl-3-dodecanoyl-sn-glycerol
Synonyms	TG(P-41:0); TG(P-16:0_12:0_13:0)
Exact Mass	692.6319 (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	C44H84O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	LFXKJCSBDPYXSE-XGNBJVQLSA-N
InChI	InChI=1S/C44H84O5/c1-4-7-10-13-16-19-21-22-23-24-27-30-33-36-39-47-40-42(41-48-4 3(45)37-34-31-28-25-18-15-12-9-6-3)49-44(46)38-35-32-29-26-20-17-14-11-8-5-2/h36 ,39,42H,4-35,37-38,40-41H2,1-3H3/b39-36-/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)