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	LMGL0301HJ0T
Common Name	TG(22:5(4Z,7Z,10Z,13Z,16Z)/11:0/10:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-undecanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(43:5); TG(10:0_11:0_22:5)
Exact Mass	726.5798 (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	C46H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	JRGWXUWEQMQLOB-ZHMMGKANSA-N
InChI	InChI=1S/C46H78O6/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-31-33-36-39-4 5(48)51-42-43(41-50-44(47)38-35-32-29-15-12-9-6-3)52-46(49)40-37-34-30-17-14-11- 8-5-2/h16,18,20-21,23-24,26-27,31,33,43H,4-15,17,19,22,25,28-30,32,34-42H2,1-3H3 /b18-16-,21-20-,24-23-,27-26-,33-31-/t43-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\ CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)