Structure database (LMSD)

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LM IDLMPK12010030
Common Name-
Systematic NamePelargonidin 3-(6''-malonylglucoside)
Synonyms-
Exact Mass
519.1139 (neutral)    Calculate m/z:
FormulaC24H23O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256635
METABOLOMICS IDFL7AAAGL0016
InChIKeyXLZUBCUKXQFBKB-GRAUSCIISA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)3
6-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-
9H2,(H3-,25,26,27,28,29)/p+1/t17?,20-,21?,22?,24-/m1/s1
SMILES-
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings3Rotatable Bonds8
 van der Waals
Molecular Volume
430.81Topological Polar
Surface Area
216.81Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP2.42Molar
Refractivity
124.62