Chemical Structure Search

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Mrv2104 06072104272D

72 81  0  0  1  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5518   -7.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
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 37 38  1  6  0  0  0
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 42 44  1  0  0  0  0
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 46 47  1  1  0  0  0
 37 48  1  0  0  0  0
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 23 63  1  0  0  0  0
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  2 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 69 70  1  6  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 66 72  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
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    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
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    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
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  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
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 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 — 7 of approximately 7 results

PHUB000856 Score: 1.0	Tomatine 17406-45-0 precursor	C₅₀H₈₃NO₂₁ Mono mass: 1033.545758697
PHUB001347 Score: 0.827	Tomatidine O-glucuronide metabolite	C₃₃H₅₃NO₈ Mono mass: 591.377117671
PHUB000847 Score: 0.824	Dehydrotomatine precursor	C₅₀H₈₁NO₂₁ Mono mass: 1031.530108632
PHUB000850 Score: 0.824	Solamargine precursor	C₄₅H₇₃NO₁₅ Mono mass: 867.498020655
PHUB000854 Score: 0.824	Solasonine precursor	C₄₅H₇₃NO₁₆ Mono mass: 883.492935275
PHUB000855 Score: 0.773	Tomatidine precursor metabolite	C₂₇H₄₅NO₂ Mono mass: 415.345029693
PHUB000849 Score: 0.753	Demissine precursor	C₅₀H₈₃NO₂₀ Mono mass: 1017.550844077