Structure database (LMSD)

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LM IDLMPK12112785
Common NameMyricetin 3,4'-dimethyl ether 3'-xyloside
Systematic Name-
Synonyms-
Exact Mass
478.1111 (neutral)    Calculate m/z:
FormulaC22H22O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID44259714
METABOLOMICS IDFL5FDJGS0001
InChIKeyOEFVQTLECRIMST-ODCKNITQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O12/c1-30-20-11(25)3-8(4-14(20)34-22-18(29)16(27)12(26)7-32-22)19
-21(31-2)17(28)15-10(24)5-9(23)6-13(15)33-19/h3-6,12,16,18,22-27,29H,7H2,1-2H3/t
12-,16?,18?,22+/m1/s1
SMILESC1(O)=CC2OC(C3C=C(O)C(OC)=C(O[C@@H]4OC[C@@H](O)C(O)C4O)C=3)=C(OC)C(=O)C=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
391.38Topological Polar
Surface Area
190.58Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
12
 logP2.74Molar
Refractivity
117.05