Mrv0541 10141413482D          
 
 22 23  0  0  0  0            999 V2000
   15.6042  -10.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6042   -9.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8916  -10.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3168  -10.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8916   -9.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3237   -9.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1721  -10.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0329  -10.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3168  -11.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1721   -9.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4559   -9.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7433   -9.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4542  -10.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0332   -9.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1547  -10.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8693  -10.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   -9.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1691   -9.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -9.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5921   -9.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3031   -9.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:7729

> <NAME>
odoratol

> <DEFINITION>
A member of the class of  dihydrochalcones that is dihydrochalcone substituted by a hydroxy group at position 2', methoxy groups at positions 4 and 4' and a hydroxy group at position α- to the ketonic group.

> <STAR>
3

> <SYNONYM>
alpha,2'-dihydroxy-4,4'-dimethoxydihydrochalcone

> <IUPAC_NAME>
2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one

> <FORMULA>
C17H18O5

> <MASS>
302.32180

> <MONOISOTOPIC_MASS>
302.11542

> <CHARGE>
0

> <SMILES>
COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1

> <INCHI>
InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3

> <INCHIKEY>
PPOABILDHKLUET-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
94943-12-1

> <REAXYS_REGISTRY_NUMBER>
5294501

> <KEGG_COMPOUND_ACCESSION>
C09807

> <KNAPSACK_ACCESSION>
C00000988

$$$$