CDK     1018121544

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.0848  -18.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859  -19.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711  -19.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729  -17.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425  -18.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459  -19.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611  -19.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775  -19.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741  -18.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0543  -17.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633  -20.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860  -17.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020  -18.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147  -17.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126  -17.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919  -16.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821  -17.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706  -20.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993  -17.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007  -19.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149  -19.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138  -18.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271  -17.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405  -18.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341  -19.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270  -19.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251  -20.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  9 12  1  6  0  0  0 
  5 10  1  0  0  0  0 
  3 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <ID>
CHEBI:69679

> <NAME>
Isochamanetin

> <DEFINITION>
A natural product found in Piper sarmentosum. 

> <STAR>
2

> <SYNONYM>
(2S)-5,7-Dihydroxy-6-(2-hydroxybenzyl)-2-phenyl-2,3-dihydro-4H-chromen-4-one

> <FORMULA>
C22H18O5

> <MASS>
362.37530

> <MONOISOTOPIC_MASS>
362.11542

> <CHARGE>
0

> <SMILES>
Oc1ccccc1Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1

> <INCHI>
InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2/t19-/m0/s1

> <INCHIKEY>
KSBALECVCJXYHU-IBGZPJMESA-N

> <PUBMED_CITATION>
21973101

$$$$