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Mrv2104 06072104352D

23 27  0  0  1  0            999 V2000
   20.7021  -12.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5429  -13.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748  -16.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911  -14.4149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5775  -14.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6871  -12.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2065  -13.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0046  -14.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1809  -13.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8887  -14.5255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4012  -13.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8951  -12.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3655  -15.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441  -15.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1234  -14.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6874  -15.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9091  -13.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5686  -13.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4060  -14.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2378  -15.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4635  -15.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1209  -16.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2802  -16.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  6  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  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 — 4 of approximately 4 results

PHUB002032 Score: 1.0	isoKahweol precursor	C₂₀H₂₆O₃ Mono mass: 314.188194697
PHUB001716 Score: 0.738	Dehydrocafestol precursor	C₂₀H₂₆O₂ Mono mass: 298.193280077
PHUB000006 Score: 0.736	Cafestol 469-83-0 precursor	C₂₀H₂₈O₃ Mono mass: 316.203844762
PHUB000001 Score: 0.723	16-O-Methylcafestol precursor	C₂₁H₃₀O₃ Mono mass: 330.219494826