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	LMGL03012637
Common Name	TG(12:0/12:0/18:0)
Systematic Name	1,2-di-dodecanoyl-3-octadecanoyl-sn-glycerol
Synonyms	TG(42:0); TG(12:0_12:0_18:0)
Exact Mass	722.6424 (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	C45H86O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	SSNHORWSLGYYOE-HUESYALOSA-N
InChI	InChI=1S/C45H86O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-4 2(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5 -2/h42H,4-41H2,1-3H3/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 44   van der Waals Molecular Volume 831.88 Topological Polar Surface Area 78.90 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6   logP 14.94 Molar Refractivity 216.52