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	LMGL0301AGTJ
Common Name	TG(16:0/10:0/17:2(9Z,12Z))
Systematic Name	1-hexadecanoyl-2-decanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	TG(43:2); TG(10:0_16:0_17:2)
Exact Mass	732.6268 (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	C46H84O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	NHKNRDJKWCRQMX-ZBCUSWHPSA-N
InChI	InChI=1S/C46H84O6/c1-4-7-10-13-16-18-20-22-24-26-28-31-33-36-39-45(48)51-42-43(5 2-46(49)40-37-34-29-15-12-9-6-3)41-50-44(47)38-35-32-30-27-25-23-21-19-17-14-11- 8-5-2/h13,16,20,22,43H,4-12,14-15,17-19,21,23-42H2,1-3H3/b16-13-,22-20-/t43-/m1/ s1
SMILES	C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)