Chemical Structure Search

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Mrv2104 08242108552D

44 48  0  0  1  0            999 V2000
    9.2593   -6.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885   -7.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022   -6.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0787   -7.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8906   -7.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -8.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -5.4982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8806   -5.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1985   -5.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1189   -6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116   -5.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -6.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7379   -7.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5557   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047   -5.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -4.6586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0726   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871   -4.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -3.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2261   -4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198   -4.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3546   -4.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170   -4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0726   -5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -7.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6437   -7.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2161   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9305   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6450   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3595   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0739   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7884   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5029   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2174   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9318   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6463   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3608   -4.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  1  0  0  0
  7 16  1  6  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 22  1  6  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  1  0  0  0
 11 26  1  6  0  0  0
 26 27  1  6  0  0  0
 24 27  1  0  0  0  0
 27 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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

PHUB002053 Score: 1.0	Caffarolide H precursor	C₃₆H₅₂O₆ Mono mass: 580.376389394
PHUB002052 Score: 0.969	Caffarolide G precursor	C₃₈H₅₆O₆ Mono mass: 608.407689523
PHUB002051 Score: 0.963	Caffarolide F precursor	C₃₇H₅₄O₆ Mono mass: 594.392039459