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	LMGL03029KX2
Common Name	TG(O-16:1(11Z)/10:0/20:1(13E))
Systematic Name	1-(11Z-hexadecenyl)-2-decanoyl-3-(13E-eicosenoyl)-sn-glycerol
Synonyms	TG(O-46:2); TG(O-16:1_10:0_20:1)
Exact Mass	760.6945 (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	C49H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	XSAFJTBHULYFLE-IPXAKKPXSA-N
InChI	InChI=1S/C49H92O5/c1-4-7-10-13-16-18-20-22-24-25-26-27-29-31-34-36-39-42-48(50)5 3-46-47(54-49(51)43-40-37-33-15-12-9-6-3)45-52-44-41-38-35-32-30-28-23-21-19-17- 14-11-8-5-2/h14,17-18,20,47H,4-13,15-16,19,21-46H2,1-3H3/b17-14-,20-18+/t47-/m1/ s1
SMILES	C(OC(=O)CCCCCCCCCCC/C=C/CCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)