HMDB0012710
     RDKit          3D
3-Dehydroquinic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.8911   -2.2625    1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -1.4588    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.2603    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    0.2123    0.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7864    0.5751    1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4213   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.8805    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    0.1065   -1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    0.9884   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.7966   -0.1100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1603    1.5459   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -0.6564   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -0.7911    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -1.9240    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.4098   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    1.5631    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -0.8391   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.0664   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    0.6794   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    1.0770    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    1.9923   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -0.9695   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -1.3333    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  1
 11 21  1  0
 12 22  1  6
 13 23  1  0
M  END