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	LMGL0301HUK8
Common Name	TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/10:0/10:0)
Systematic Name	1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-decanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(42:6); TG(10:0_10:0_22:6)
Exact Mass	710.5485 (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	C45H74O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	AQWTYGAKONKDRY-GDUXWDIXSA-N
InChI	InChI=1S/C45H74O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-30-32-35-38-4 4(47)50-41-42(51-45(48)39-36-33-29-15-12-9-6-3)40-49-43(46)37-34-31-28-14-11-8-5 -2/h7,10,16-17,20-23,25-26,30,32,42H,4-6,8-9,11-15,18-19,24,27-29,31,33-41H2,1-3 H3/b10-7-,17-16-,21-20+,23-22-,26-25-,32-30-/t42-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/ C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)