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	LMGL03013178
Common Name	TG(12:0/13:0/14:1(9Z))
Systematic Name	1-dodecanoyl-2-tridecanoyl-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	TG(39:1); TG(12:0_13:0_14:1)
Exact Mass	678.5798 (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	C42H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	CRWNGZADMCSVKY-IVHBVSSBSA-N
InChI	InChI=1S/C42H78O6/c1-4-7-10-13-16-19-21-24-26-29-32-35-41(44)47-38-39(37-46-40(4 3)34-31-28-25-22-18-15-12-9-6-3)48-42(45)36-33-30-27-23-20-17-14-11-8-5-2/h13,16 ,39H,4-12,14-15,17-38H2,1-3H3/b16-13-/t39-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCC)=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 48 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 777.34 Topological Polar Surface Area 78.90 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6   logP 13.55 Molar Refractivity 202.58