Structure database (LMSD)

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LM IDLMPK12130035
Common NameAureusidin 6-glucuronide
Systematic Name-
Synonyms-
Exact Mass
462.0798 (neutral)    Calculate m/z:
FormulaC21H18O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607767
METABOLOMICS IDFL1AACGS0004
InChIKeyFEUCUHLYVPMSHF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)4-13-15(25)14-11(24)5-8(6-12(14)32-13)3
1-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(OC1OC(C(O)=O)C(O)C(O)C1O)C=C2O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
382.34Topological Polar
Surface Area
207.58Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP1.12Molar
Refractivity
108.32