Marvin  08061215262D          

 21 22  0  0  0  0            999 V2000
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
  3  1  1  0  0  0  0
 16  3  1  0  0  0  0
  4  3  2  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
 12  7  2  0  0  0  0
  8  5  2  0  0  0  0
  2  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <ID>
CHEBI:48967

> <NAME>
trans-2',3,4,4',6'-pentahydroxychalcone

> <DEFINITION>
A 2',3,4,4',6'-pentahydroxychalcone with a trans configuration.

> <STAR>
3

> <SYNONYM>
2',3,4,4',6'-Pentahydroxychalcone

> <IUPAC_NAME>
(2E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

> <FORMULA>
C15H12O6

> <MASS>
288.25220

> <MONOISOTOPIC_MASS>
288.06339

> <CHARGE>
0

> <SMILES>
Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1

> <INCHI>
InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+

> <INCHIKEY>
CRBYNQCDRNZCNX-DUXPYHPUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3402248

> <REAXYS_REGISTRY_NUMBER>
2153776

> <KEGG_COMPOUND_ACCESSION>
C15525

> <KNAPSACK_ACCESSION>
C00006973

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12120271

$$$$