Structure database (LMSD)

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LM IDLMPK12010110
Common NameChrysanthemin (W)
Systematic NameCyanidin 3-O-glucoside
Synonyms-
Exact Mass
449.1084 (neutral)    Calculate m/z:
FormulaC21H21O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID441667
METABOLOMICS IDFL7AACGL0001
KEGG IDC08604
CHEBI ID28426
InChIKeyRKWHWFONKJEUEF-GQUPQBGVSA-O  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
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SMILES
C1(O)C=C2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC2=C(O)C=1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
366.61Topological Polar
Surface Area
193.67Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP2.10Molar
Refractivity
110.16