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	LMGL02010344
Common Name	DG(12:0/20:4(5Z,8Z,11Z,14Z)/0:0)
Systematic Name	1-dodecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
Synonyms	DG(32:4); DG(12:0_20:4)
Exact Mass	560.4441 (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	C35H60O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	DWUDFDDHOLUNTE-XYLBKDMLSA-N
InChI	InChI=1S/C35H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40- 33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,33,36 H,3-10,12,14,17,20-21,23,25-32H2,1-2H3/b13-11-,16-15-,19-18-,24-22-/t33-/m0/s1
SMILES	OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 40 Rings 0 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 642.17 Topological Polar Surface Area 72.83 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 5   logP 10.36 Molar Refractivity 169.66