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	LMGL03049C54
Common Name	TG(P-14:0/20:4(5Z,8Z,10E,14Z)/13:0)
Systematic Name	2-(5Z,8Z,10E,14Z-eicosatetraenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	TG(P-47:4); TG(P-14:0_13:0_20:4)
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	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	DOJBULYYJYGLEC-XHTUKAJJSA-N
InChI	InChI=1S/C50H88O5/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-35-38-41-44-50(52)5 5-48(46-53-45-42-39-36-33-30-23-20-17-14-11-8-5-2)47-54-49(51)43-40-37-34-31-21- 18-15-12-9-6-3/h16,19,25-28,32,35,42,45,48H,4-15,17-18,20-24,29-31,33-34,36-41,4 3-44,46-47H2,1-3H3/b19-16-,26-25+,28-27-,35-32-,45-42-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)CO/C=C\CCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)