Structure database (LMSD)

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LM IDLMPK12010029
Common Name-
Systematic NamePelargonidin 3-(6''-acetylglucoside)
Synonyms-
Exact Mass
475.1240 (neutral)    Calculate m/z:
FormulaC23H23O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256634
METABOLOMICS IDFL7AAAGL0015
InChIKeySYFJGOZRUVEOJC-XKFVAKCWSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H22O11/c1-10(24)31-9-18-19(28)20(29)21(30)23(34-18)33-17-8-14-15(27)
6-13(26)7-16(14)32-22(17)11-2-4-12(25)5-3-11/h2-8,18-21,23,28-30H,9H2,1H3,(H2-,2
5,26,27)/p+1/t18?,19-,20?,21?,23-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
398.57Topological Polar
Surface Area
179.51Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP2.96Molar
Refractivity
118.04