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	LMGL0301GN4O
Common Name	TG(20:5(5Z,8Z,11Z,14Z,17Z)/11:0/11:0)
Systematic Name	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-undecanoyl-3-undecanoyl-sn-glycerol
Synonyms	TG(42:5); TG(11:0_11:0_20:5)
Exact Mass	712.5642 (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	C45H76O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	TXSFWHOOCFCXQY-XEVJEQFCSA-N
InChI	InChI=1S/C45H76O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-30-32-35-38-44(47)5 0-41-42(51-45(48)39-36-33-29-18-15-12-9-6-3)40-49-43(46)37-34-31-28-17-14-11-8-5 -2/h7,10,16,19,21-22,24-25,27,30,42H,4-6,8-9,11-15,17-18,20,23,26,28-29,31-41H2, 1-3H3/b10-7-,19-16-,22-21-,25-24-,30-27-/t42-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C= C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)