Chemical Structure Search

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Mrv2104 06072104302D

23 23  0  0  0  0            999 V2000
   -4.6430   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 3 of approximately 3 results

PHUB001446 Score: 1.0	Homocapsaicin precursor	C₁₉H₂₉NO₃ Mono mass: 319.214743798
PHUB001417 Score: 0.991	Capsaicin precursor	C₁₈H₂₇NO₃ Mono mass: 305.199093733
PHUB001445 Score: 0.875	Dihydrocapsaicin precursor	C₁₈H₂₉NO₃ Mono mass: 307.214743798