Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12010034
Common Name-
Systematic NamePalargonidin 3-(6''-malonylsophoroside)
Synonyms-
Exact Mass
681.1667 (neutral)    Calculate m/z:
FormulaC30H33O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256639
METABOLOMICS IDFL7AAAGL0020
InChIKeyXTJQZPLDJBNHHN-DXGZIMCUSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H32O18/c31-9-18-22(38)24(40)26(42)29(46-18)48-28-25(41)23(39)19(10-4
3-21(37)8-20(35)36)47-30(28)45-17-7-14-15(34)5-13(33)6-16(14)44-27(17)11-1-3-12(
32)4-2-11/h1-7,18-19,22-26,28-31,38-42H,8-10H2,(H3-,32,33,34,35,36)/p+1/t18?,19?
,22-,23-,24?,25?,26-,28?,29+,30-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings5Aromatic Rings3Rotatable Bonds11
 van der Waals
Molecular Volume
566.20Topological Polar
Surface Area
298.03Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
18
 logP1.96Molar
Refractivity
160.31