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	LMGL03049K6L
Common Name	TG(P-16:1(11Z)/14:0/17:2(9Z,12Z))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-tetradecanoyl-3-(9Z,12Z-heptadecadienoyl)-sn- glycerol
Synonyms	TG(P-47:3); TG(P-16:1_14:0_17:2)
Exact Mass	770.6788 (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	C50H90O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	GPECBWVKOBLBES-LHJQHSPASA-N
InChI	InChI=1S/C50H90O5/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-43-49(51)54-47-48(5 5-50(52)44-41-38-35-32-28-21-18-15-12-9-6-3)46-53-45-42-39-36-33-30-27-25-23-20- 17-14-11-8-5-2/h13-14,16-17,22,24,42,45,48H,4-12,15,18-21,23,25-41,43-44,46-47H2 ,1-3H3/b16-13-,17-14-,24-22-,45-42-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C \CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)