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	LMGL03029AU4
Common Name	TG(O-14:0/16:1(7Z)/13:0)
Systematic Name	1-tetradecyl-2-(7Z-hexadecenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	TG(O-43:1); TG(O-14:0_13:0_16:1)
Exact Mass	720.6632 (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	C46H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	JPSILESWRDUSPA-AOZGENIBSA-N
InChI	InChI=1S/C46H88O5/c1-4-7-10-13-16-19-22-24-25-28-31-34-37-40-46(48)51-44(42-49-4 1-38-35-32-29-26-23-20-17-14-11-8-5-2)43-50-45(47)39-36-33-30-27-21-18-15-12-9-6 -3/h24-25,44H,4-23,26-43H2,1-3H3/b25-24-/t44-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)