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	LMGL03049AIH
Common Name	TG(P-14:0/13:0/20:4(5Z,8Z,11Z,13E))
Systematic Name	2-tridecanoyl-3-(5Z,8Z,11Z,13E-eicosatetraenoyl)-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	DQQOKCCHKIPUSR-UHWLFNDESA-N
InChI	InChI=1S/C50H88O5/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-49(51)5 4-47-48(55-50(52)44-41-38-35-31-21-18-15-12-9-6-3)46-53-45-42-39-36-33-30-23-20- 17-14-11-8-5-2/h19,22,24-25,27-28,32,34,42,45,48H,4-18,20-21,23,26,29-31,33,35-4 1,43-44,46-47H2,1-3H3/b22-19+,25-24-,28-27-,34-32-,45-42-/t48-/m1/s1
SMILES	C(OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)