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	LMGL03049AJN
Common Name	TG(P-14:0/14:0/14:1(9Z))
Systematic Name	2-tetradecanoyl-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	TG(P-42:1); TG(P-14:0_14:0_14:1)
Exact Mass	704.6319 (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	C45H84O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	HDARPOXGQUSZFF-ILCUQIJQSA-N
InChI	InChI=1S/C45H84O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-48-41-43(50-45(47)39-3 6-33-30-27-24-21-18-15-12-9-6-3)42-49-44(46)38-35-32-29-26-23-20-17-14-11-8-5-2/ h14,17,37,40,43H,4-13,15-16,18-36,38-39,41-42H2,1-3H3/b17-14-,40-37-/t43-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)