Marvin  03081314502D          

 21 22  0  0  0  0            999 V2000
   -1.7003   -0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -1.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    0.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  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
M  END
> <ID>
CHEBI:28150

> <NAME>
2',4',6'-trihydroxy-3'-formyldihydrochalcone

> <DEFINITION>
A member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2' ,4' , and 6' and a formyl substituent at position 3'.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:829; CHEBI:19220

> <SYNONYM>
2',4',6'-Trihydroxy-3'-formyldihydrochalcone

> <IUPAC_NAME>
2,4,6-trihydroxy-3-(3-phenylpropanoyl)benzaldehyde

> <FORMULA>
C16H14O5

> <MASS>
286.27940

> <MONOISOTOPIC_MASS>
286.08412

> <CHARGE>
0

> <SMILES>
Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O

> <INCHI>
InChI=1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2

> <INCHIKEY>
SDPWTOSPDBDEBQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
135383-81-2

> <REAXYS_REGISTRY_NUMBER>
4754321

> <KEGG_COMPOUND_ACCESSION>
C09975

> <KNAPSACK_ACCESSION>
C00007994

> <PUBMED_CITATION>
17899027

$$$$