Chemical Structure Search

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Vicine
  Mrv2104 06072104262D

21 22  0  0  0  0            999 V2000
    1.2701    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.1825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9786   -0.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -0.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    0.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -0.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6906   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    0.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3489   -1.0555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0823   -1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -0.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.6333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7765    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -1.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 19  1  1  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
  8 12  1  0  0  0  0
 14 17  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 — 2 of approximately 2 results

PHUB000792 Score: 1.0		Vicine 152-93-2 precursor	C₁₀H₁₆N₄O₇ Mono mass: 304.101898871
PHUB000793 Score: 0.883		Convicine 19286-37-4 precursor	C₁₀H₁₅N₃O₈ Mono mass: 305.085914455