Chemical Structure Search

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Pisatin
  Mrv2104 06072104322D

24 28  0  0  1  0            999 V2000
    4.4053   -0.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    1.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    1.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    0.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2386    0.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5160    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  7  3  1  1  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  8 24  1  1  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 — 6 of approximately 6 results

PHUB001715 Score: 1.0	Pisatin precursor	C₁₇H₁₄O₆ Mono mass: 314.079038171
PHUB001712 Score: 0.86	(-)-Variabilin precursor	C₁₇H₁₆O₅ Mono mass: 300.099773615
PHUB003037 Score: 0.859	Trifolirhizin precursor	C₂₂H₂₂O₁₀ Mono mass: 446.121296908
PHUB001714 Score: 0.854	Glycinol precursor	C₁₅H₁₂O₅ Mono mass: 272.068473486
PHUB001709 Score: 0.746	(-)-Phaseollidin precursor	C₂₀H₂₀O₄ Mono mass: 324.136159124
PHUB001710 Score: 0.721	(-)-Phaseollin precursor	C₂₀H₁₈O₄ Mono mass: 322.12050906