Chemical Structure Search

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Mrv2104 06072104302D

21 22  0  0  0  0            999 V2000
   -4.9924   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -4.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8490   -4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -4.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4201   -4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -5.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4201   -5.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -5.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8490   -6.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -5.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2779   -5.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  6  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 — 2 of approximately 2 results

PHUB001458 Score: 1.0		Prunasin 138-53-4 precursor	C₁₄H₁₇NO₆ Mono mass: 295.105587271
PHUB001449 Score: 0.991		Amygdalin precursor	C₂₀H₂₇NO₁₁ Mono mass: 457.158410693