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	LMGL03029RPH
Common Name	TG(O-16:1(9Z)/18:1(9Z)/13:0)
Systematic Name	1-(9Z-hexadecenyl)-2-(9Z-octadecenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	TG(O-47:2); TG(O-16:1_13:0_18:1)
Exact Mass	774.7101 (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	C50H94O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	RAXUHIIQGHNDDI-VNPYKYFJSA-N
InChI	InChI=1S/C50H94O5/c1-4-7-10-13-16-19-22-24-26-27-29-32-35-38-41-44-50(52)55-48(4 7-54-49(51)43-40-37-34-31-21-18-15-12-9-6-3)46-53-45-42-39-36-33-30-28-25-23-20- 17-14-11-8-5-2/h20,23-24,26,48H,4-19,21-22,25,27-47H2,1-3H3/b23-20-,26-24-/t48-/ m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)