Ketcher 06041510342D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
    8.0705   -5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -4.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -4.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025   -5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685   -4.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685   -3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5345   -3.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006   -3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
  1 12  1  6     0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  2  0     0  0
  4  7  1  0     0  0
  6  8  1  0     0  0
 12 13  2  0     0  0
 12 14  1  0     0  0
 13 15  1  0     0  0
 14 16  2  0     0  0
 15 17  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 16 17  1  0     0  0
M  END
> <ID>
CHEBI:3185

> <NAME>
broussin

> <DEFINITION>
A hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'.

> <STAR>
3

> <SYNONYM>
7-Hydroxy-4'-methoxyflavan

> <IUPAC_NAME>
(2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <FORMULA>
C16H16O3

> <MASS>
256.29640

> <MONOISOTOPIC_MASS>
256.10994

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1

> <INCHI>
InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1

> <INCHIKEY>
JTPMXGZHRQYFTB-HNNXBMFYSA-N

> <CAS_REGISTRY_NUMBER>
76045-50-6

> <REAXYS_REGISTRY_NUMBER>
5070640

> <KEGG_COMPOUND_ACCESSION>
C09505

> <KNAPSACK_ACCESSION>
C00000943

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12020232

> <PUBMED_CITATION>
12016928

$$$$