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	LMGL03049CB3
Common Name	TG(P-14:0/18:4(6Z,9Z,12Z,15Z)/11:0)
Systematic Name	2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-undecanoyl-sn-glycerol
Synonyms	TG(P-43:4); TG(P-14:0_11:0_18:4)
Exact Mass	712.6006 (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	C46H80O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	YHPAIHGTCOGGLM-JYPMVDNBSA-N
InChI	InChI=1S/C46H80O5/c1-4-7-10-13-16-19-21-23-24-25-26-28-31-34-37-40-46(48)51-44(4 3-50-45(47)39-36-33-30-18-15-12-9-6-3)42-49-41-38-35-32-29-27-22-20-17-14-11-8-5 -2/h7,10,16,19,23-24,26,28,38,41,44H,4-6,8-9,11-15,17-18,20-22,25,27,29-37,39-40 ,42-43H2,1-3H3/b10-7-,19-16-,24-23-,28-26-,41-38-/t44-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCC CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)