CDK     1018121544

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.5167   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -2.2333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5208   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9375   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -4.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792   -0.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -5.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  1  1  1  0  0  0 
  4  2  2  0  0  0  0 
  5  4  1  0  0  0  0 
  6  1  2  0  0  0  0 
  7 10  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11  2  1  0  0  0  0 
 12 11  2  0  0  0  0 
 13  6  1  0  0  0  0 
 14 16  2  0  0  0  0 
 15  3  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  7  1  0  0  0  0 
 19  9  1  0  0  0  0 
 20  8  1  0  0  0  0 
 15 21  1  6  0  0  0 
 22 23  1  0  0  0  0 
 23 15  1  0  0  0  0 
 24 17  1  0  0  0  0 
 25 18  1  0  0  0  0 
  5  8  2  0  0  0  0 
  9  7  2  0  0  0  0 
M  END
> <ID>
CHEBI:69964

> <NAME>
Metasequirin D

> <DEFINITION>
A natural product found in Metasequoia glyptostroboides. 

> <STAR>
2

> <SYNONYM>
(E,2S,3S)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol

> <FORMULA>
C19H22O6

> <MASS>
346.37440

> <MONOISOTOPIC_MASS>
346.14164

> <CHARGE>
0

> <SMILES>
COc1cc(\C=C\[C@H]([C@H](O)CO)c2ccc(O)c(OC)c2)ccc1O

> <INCHI>
InChI=1S/C19H22O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(17(23)11-20)13-5-8-16(22)19(10-13)25-2/h3-10,14,17,20-23H,11H2,1-2H3/b6-3+/t14-,17+/m0/s1

> <INCHIKEY>
DCEHETRPHUXAHR-ORCRKBFJSA-N

> <PUBMED_CITATION>
21226514

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