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	LMGL03029ABN
Common Name	TG(O-14:0/10:0/20:4(7E,10E,13E,16E))
Systematic Name	1-tetradecyl-2-decanoyl-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
Synonyms	TG(O-44:4); TG(O-14:0_10:0_20:4)
Exact Mass	728.6319 (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	C47H84O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	ZMCQASNJCFKJCI-UOGBQFRPSA-N
InChI	InChI=1S/C47H84O5/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-29-32-34-37-40-46(48)5 1-44-45(52-47(49)41-38-35-31-15-12-9-6-3)43-50-42-39-36-33-30-28-21-19-17-14-11- 8-5-2/h10,13,18,20,23-24,26-27,45H,4-9,11-12,14-17,19,21-22,25,28-44H2,1-3H3/b13 -10+,20-18+,24-23+,27-26+/t45-/m1/s1
SMILES	C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)