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	LMGL02010356
Common Name	DG(13:0/17:0/0:0)
Systematic Name	1-tridecanoyl-2-heptadecanoyl-sn-glycerol
Synonyms	DG(30:0); DG(13:0_17:0)
Exact Mass	540.4754 (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	C33H64O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	DUQCMPCUGCLYPR-HKBQPEDESA-N
InChI	InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34) 30-37-32(35)27-25-23-21-19-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 38 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 618.13 Topological Polar Surface Area 72.83 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 5   logP 10.47 Molar Refractivity 160.81