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Mrv2104 03162208142D

35 40  0  0  0  0            999 V2000
   -4.3158   -1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8449   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -0.0561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7638    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5036   -0.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -3.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -1.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 26  1  1  0  0  0
 12 27  1  1  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 21 29  1  6  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
  5  4  1  0  0  0  0
  5 32  1  6  0  0  0
 19 33  1  4  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  4  0  0  0
  6 28  1  1  0  0  0
 35 28  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 — 3 of approximately 3 results

PHUB002363 Score: 1.0	Hydroxyesculeogenin B metabolite	C₂₇H₄₅NO₅ Mono mass: 463.329773553
PHUB002364 Score: 1.0	Esculeogenin B precursor	C₂₇H₄₅NO₄ Mono mass: 447.334858933
PHUB002362 Score: 0.817	Esculeogenin B sulfate metabolite	C₂₇H₄₅NO₇S Mono mass: 527.291673967