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	LMGL03019VKO
Common Name	TG(14:0/10:0/19:0)
Systematic Name	1-tetradecanoyl-2-decanoyl-3-nonadecanoyl-sn-glycerol
Synonyms	TG(43:0); TG(10:0_14:0_19:0)
Exact Mass	736.6581 (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	C46H88O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	GEAXNUONLMYDRX-VZUYHUTRSA-N
InChI	InChI=1S/C46H88O6/c1-4-7-10-13-16-18-20-21-22-23-24-26-28-31-33-36-39-45(48)51-4 2-43(52-46(49)40-37-34-29-15-12-9-6-3)41-50-44(47)38-35-32-30-27-25-19-17-14-11- 8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)