Structure database (LMSD)

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LM IDLMPK12010016
Common NameCallistephin
Systematic Name-
Synonyms-
Exact Mass
433.1135 (neutral)    Calculate m/z:
FormulaC21H21O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256621
METABOLOMICS IDFL7AAAGL0002
InChIKeyABVCUBUIXWJYSE-LYSKGYAKSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)
6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+
1/t16?,17-,18?,19?,21+/m1/s1
SMILES-
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
357.82Topological Polar
Surface Area
173.44Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP2.39Molar
Refractivity
108.50