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	LMGL03029DXQ
Common Name	TG(O-14:0/22:5(7Z,10Z,13Z,16Z,19Z)/11:0)
Systematic Name	1-tetradecyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-undecanoyl-sn-glycerol
Synonyms	TG(O-47:5); TG(O-14:0_11:0_22:5)
Exact Mass	768.6632 (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	C50H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	QXPKDTAURLGLDN-ULWUBOGYSA-N
InChI	InChI=1S/C50H88O5/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-30-32-35-38-41-44-5 0(52)55-48(47-54-49(51)43-40-37-34-18-15-12-9-6-3)46-53-45-42-39-36-33-31-22-20- 17-14-11-8-5-2/h7,10,16,19,23-24,26-27,29-30,48H,4-6,8-9,11-15,17-18,20-22,25,28 ,31-47H2,1-3H3/b10-7-,19-16-,24-23-,27-26-,30-29-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)