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	LMGL03029KW3
Common Name	TG(O-16:1(11Z)/10:0/13:0)
Systematic Name	1-(11Z-hexadecenyl)-2-decanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(O-39:1); TG(O-16:1_10:0_13:0)
Exact Mass	664.6006 (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	C42H80O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	QXMWXOREMJJJCX-LQYADDJZSA-N
InChI	InChI=1S/C42H80O5/c1-4-7-10-13-16-18-20-21-22-23-25-28-31-34-37-45-38-40(47-42(4 4)36-33-30-26-15-12-9-6-3)39-46-41(43)35-32-29-27-24-19-17-14-11-8-5-2/h13,16,40 H,4-12,14-15,17-39H2,1-3H3/b16-13-/t40-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)