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	LMGL0302ACD8
Common Name	TG(O-20:0/12:0/11:0)
Systematic Name	1-eicosyl-2-dodecanoyl-3-undecanoyl-sn-glycerol
Synonyms	TG(O-43:0); TG(O-20:0_11:0_12:0)
Exact Mass	722.6788 (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	C46H90O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	CNCVUTUQDKZCCV-USYZEHPZSA-N
InChI	InChI=1S/C46H90O5/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-29-32-35-38-41-49-4 2-44(43-50-45(47)39-36-33-30-18-15-12-9-6-3)51-46(48)40-37-34-31-28-17-14-11-8-5 -2/h44H,4-43H2,1-3H3/t44-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)