Structure database (LMSD)

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LM IDLMPK12130012
Common Name-
Systematic Name6,7,3',4'-Tetrahydroxyaurone 6-(4'',6''-diacetylglucoside)
Synonyms-
Exact Mass
532.1217 (neutral)    Calculate m/z:
FormulaC25H24O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607747
METABOLOMICS IDFL1A3CGS0004
InChIKeyADZWGGDYJZWMBY-WKLIHMFGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H24O13/c1-10(26)34-9-18-24(35-11(2)27)21(32)22(33)25(38-18)37-16-6-4
-13-19(30)17(36-23(13)20(16)31)8-12-3-5-14(28)15(29)7-12/h3-8,18,21-22,24-25,28-
29,31-33H,9H2,1-2H3/t18?,21-,22?,24-,25-/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O)=C(O[C@@H]1OC(COC(=O)C)[C@@H](OC(C)=O)[C@H
](O)C1O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings4Aromatic Rings2Rotatable Bonds8
 van der Waals
Molecular Volume
457.69Topological Polar
Surface Area
202.65Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
13
 logP2.46Molar
Refractivity
127.35