Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12010046
Common Name-
Systematic NamePelargonidin 3-(6''-malonylglucoside)-5-(6'''-acetylglucoside)
Synonyms-
Exact Mass
723.1773 (neutral)    Calculate m/z:
FormulaC32H35O19
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256651
METABOLOMICS IDFL7AAAGL0032
InChIKeyZSWZCQVZLNDROK-QPZCVUNBSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H34O19/c1-12(33)45-10-20-24(39)26(41)28(43)31(50-20)48-18-7-15(35)6-
17-16(18)8-19(30(47-17)13-2-4-14(34)5-3-13)49-32-29(44)27(42)25(40)21(51-32)11-4
6-23(38)9-22(36)37/h2-8,20-21,24-29,31-32,39-44H,9-11H2,1H3,(H2-,34,35,36,37)/p+
1/t20?,21?,24-,25-,26+,27?,28?,29?,31-,32-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings5Aromatic Rings3Rotatable Bonds13
 van der Waals
Molecular Volume
606.95Topological Polar
Surface Area
304.10Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
19
 logP2.18Molar
Refractivity
169.95