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	LMGL03049F35
Common Name	TG(P-16:0/16:0/12:0)
Systematic Name	1-(1Z-hexadecenyl)-2-hexadecanoyl-3-dodecanoyl-sn-glycerol
Synonyms	TG(P-44:0); TG(P-16:0_12:0_16:0)
Exact Mass	734.6788 (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	C47H90O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	HDXHMYRTVYNFER-WOXAINKGSA-N
InChI	InChI=1S/C47H90O5/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-42-50-43-45(44-51-4 6(48)40-37-34-31-28-18-15-12-9-6-3)52-47(49)41-38-35-32-29-26-24-22-20-17-14-11- 8-5-2/h39,42,45H,4-38,40-41,43-44H2,1-3H3/b42-39-/t45-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)