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Mrv2104 09172314392D

18 18  0  0  0  0            999 V2000
    3.0580    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    0.2464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 10 16  1  0  0  0  0
 16 18  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

PHUB002779 Score: 1.0	4-sulfoxy-5-(phenyl)valeric acid metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB001991 Score: 0.831	4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001992 Score: 0.778	4-sulfoxy-5-(4'-hydroxy-3'-methoxyphenyl)valeric acid metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649