Ketcher 06081611592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -3.1429    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    0.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -2.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -3.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749    2.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749    0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 20  1  0     0  0
  8 10  1  1     0  0
 10 11  1  0     0  0
  9 12  1  6     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 14 20  1  0     0  0
 18 21  1  0     0  0
 21 22  1  0     0  0
 17 23  1  0     0  0
  2 24  1  0     0  0
 24 25  1  0     0  0
  3 26  1  0     0  0
  7 27  1  0     0  0
M  END
> <ID>
CHEBI:88362

> <NAME>
7-hydroxysecoisolariciresinol

> <DEFINITION>
A polyphenol that is (−)-secoisolariciresinol carrying an additional hydroxy substituent at position 7.

> <STAR>
3

> <IUPAC_NAME>
(2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol

> <FORMULA>
C20H26O7

> <MASS>
378.417

> <MONOISOTOPIC_MASS>
378.16785

> <CHARGE>
0

> <SMILES>
C1=C(C(=CC=C1C([C@H]([C@@H](CC2=CC=C(C(=C2)OC)O)CO)CO)O)O)OC

> <INCHI>
InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1

> <INCHIKEY>
VPDBTIFHPUYJJJ-HGUAOMBGSA-N

> <REAXYS_REGISTRY_NUMBER>
9225754

$$$$