Structure database (LMSD)

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LM IDLMPK12130026
Common Name-
Systematic Name4,6,4'-Trihydroxy-7-methylaurone 4-rhamnoside
Synonyms-
Exact Mass
430.1264 (neutral)    Calculate m/z:
FormulaC22H22O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607758
METABOLOMICS IDFL1AAAGM0001
InChIKeyQHCYSTGSLGXKMF-NVFDGEQYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O9/c1-9-13(24)8-14(31-22-20(28)19(27)17(25)10(2)29-22)16-18(26)15
(30-21(9)16)7-11-3-5-12(23)6-4-11/h3-8,10,17,19-20,22-25,27-28H,1-2H3/t10?,17-,1
9-,20?,22-/m0/s1
SMILESC12C(=O)C(=CC3C=CC(O)=CC=3)OC=1C(C)=C(O)C=C2O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
375.91Topological Polar
Surface Area
150.05Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.66Molar
Refractivity
109.43