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	LMGL03049VMX
Common Name	TG(P-18:0/11:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-(1Z-octadecenyl)-2-undecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn- glycerol
Synonyms	TG(P-47:4); TG(P-18:0_11:0_18:4)
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	QPNXTNDJDBAPIO-NLUHRMTKSA-N
InChI	InChI=1S/C50H88O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-53-46-48(5 5-50(52)44-41-38-34-18-15-12-9-6-3)47-54-49(51)43-40-37-35-32-30-28-26-24-22-20- 17-14-11-8-5-2/h8,11,17,20,24,26,30,32,42,45,48H,4-7,9-10,12-16,18-19,21-23,25,2 7-29,31,33-41,43-44,46-47H2,1-3H3/b11-8-,20-17-,26-24-,32-30-,45-42-/t48-/m1/s1
SMILES	C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCC)=O)CO/C=C\CCCCCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)