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	LMGL03049ABW
Common Name	TG(P-14:0/10:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name	2-decanoyl-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
Synonyms	TG(P-46:6); TG(P-14:0_10:0_22:6)
Exact Mass	750.6162 (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	C49H82O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	PUWWQPKTXPIJFM-UHYRSGQZSA-N
InChI	InChI=1S/C49H82O5/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-31-34-36-39-42-4 8(50)53-46-47(54-49(51)43-40-37-33-15-12-9-6-3)45-52-44-41-38-35-32-30-21-19-17- 14-11-8-5-2/h7,10,16,18,23-26,28-29,34,36,41,44,47H,4-6,8-9,11-15,17,19-22,27,30 -33,35,37-40,42-43,45-46H2,1-3H3/b10-7-,18-16-,24-23+,26-25-,29-28-,36-34-,44-41 -/t47-/m1/s1
SMILES	C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCC)=O)CO/C=C\ CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)