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Cafestol (2-hydroxy-,3,4-epoxide, glutathione conjugate)
  Mrv2104 06072104272D

45 49  0  0  1  0            999 V2000
    8.8790   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1889   -6.0669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7139   -7.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -5.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6514   -8.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6014   -9.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9627   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784   -3.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461   -2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
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  9 15  1  0  0  0  0
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  5 17  1  6  0  0  0
  1 18  1  0  0  0  0
 19 20  1  0  0  0  0
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  3 19  1  0  0  0  0
  2 21  1  0  0  0  0
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 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30 41  2  0  0  0  0
 30 42  1  0  0  0  0
 16 15  1  0  0  0  0
 16 43  1  1  0  0  0
 16 44  1  6  0  0  0
 43 45  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
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 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 — 1 of approximately 1 results

PHUB000913 Score: 1.0		Cafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate) metabolite	C₃₀H₄₅N₃O₁₁S Mono mass: 655.277480455