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	LMGL03029M05
Common Name	TG(O-16:1(11Z)/18:4(9E,11E,13E,15E)/12:0)
Systematic Name	1-(11Z-hexadecenyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-dodecanoyl-sn- glycerol
Synonyms	TG(O-46:5); TG(O-16:1_12:0_18:4)
Exact Mass	754.6475 (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	C49H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	CHFZYWNBDCVEFU-AOWWALKBSA-N
InChI	InChI=1S/C49H86O5/c1-4-7-10-13-16-19-21-23-25-26-28-31-34-37-40-43-49(51)54-47(4 6-53-48(50)42-39-36-33-30-18-15-12-9-6-3)45-52-44-41-38-35-32-29-27-24-22-20-17- 14-11-8-5-2/h7,10,13-14,16-17,19,21,23,25,47H,4-6,8-9,11-12,15,18,20,22,24,26-46 H2,1-3H3/b10-7+,16-13+,17-14-,21-19+,25-23+/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COCCCCCCCCCC/C=C\ CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)