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	LMGL03049B7I
Common Name	TG(P-14:0/18:3(6Z,9Z,12Z)/12:0)
Systematic Name	2-(6Z,9Z,12Z-octadecatrienoyl)-3-dodecanoyl-sn-glycerol
Synonyms	TG(P-44:3); TG(P-14:0_12:0_18:3)
Exact Mass	728.6319 (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	C47H84O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	KKXYIQIERCUPEZ-YHYHQPSISA-N
InChI	InChI=1S/C47H84O5/c1-4-7-10-13-16-19-21-23-24-25-26-29-32-35-38-41-47(49)52-45(4 4-51-46(48)40-37-34-31-28-18-15-12-9-6-3)43-50-42-39-36-33-30-27-22-20-17-14-11- 8-5-2/h16,19,23-24,26,29,39,42,45H,4-15,17-18,20-22,25,27-28,30-38,40-41,43-44H2 ,1-3H3/b19-16-,24-23-,29-26-,42-39-/t45-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)