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	LMGL03049QJ5
Common Name	TG(P-16:1(9Z)/14:1(9Z)/16:1(7Z))
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-(9Z-tetradecenoyl)-3-(7Z-hexadecenoyl)-sn-glycerol
Synonyms	TG(P-46:3); TG(P-16:1_14:1_16:1)
Exact Mass	756.6632 (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	C49H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	KHISKTJBHFBANP-LEERGDDJSA-N
InChI	InChI=1S/C49H88O5/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-44-52-45-47(54-49(5 1)43-40-37-34-31-27-21-18-15-12-9-6-3)46-53-48(50)42-39-36-33-30-28-25-23-20-17- 14-11-8-5-2/h15,18-19,22,25,28,41,44,47H,4-14,16-17,20-21,23-24,26-27,29-40,42-4 3,45-46H2,1-3H3/b18-15-,22-19-,28-25-,44-41-/t47-/m1/s1
SMILES	C(OC(=O)CCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)CO/C=C\CCCCCC/C=C\CC CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)