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	LMGL03029QHQ
Common Name	TG(O-16:1(9Z)/14:0/14:1(9Z))
Systematic Name	1-(9Z-hexadecenyl)-2-tetradecanoyl-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	TG(O-44:2); TG(O-16:1_14:0_14:1)
Exact Mass	732.6632 (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	C47H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	SNMHXRHFPVDKNX-PUBFWIDTSA-N
InChI	InChI=1S/C47H88O5/c1-4-7-10-13-16-19-22-23-24-27-30-33-36-39-42-50-43-45(52-47(4 9)41-38-35-32-29-26-21-18-15-12-9-6-3)44-51-46(48)40-37-34-31-28-25-20-17-14-11- 8-5-2/h14,17,19,22,45H,4-13,15-16,18,20-21,23-44H2,1-3H3/b17-14-,22-19-/t45-/m1/ s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)