Chemical Structure Search

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Theogallin
  Mrv2104 06072104212D

24 25  0  0  1  0            999 V2000
   16.9233  -11.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7675   -9.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4889  -11.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0689  -11.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7864   -8.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2225   -8.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815  -11.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3256  -14.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1854  -14.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7542  -14.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4989   -9.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2115  -10.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4917  -11.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2161   -9.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7806  -10.7370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7831   -9.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5026   -8.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7658  -11.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7625  -12.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0445  -12.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4767  -12.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453  -13.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4732  -13.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7576  -14.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 18  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  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

PHUB000314 Score: 1.0	Theogallin precursor	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB002457 Score: 0.737	5-Dihydrocaffeoylquinic acid metabolite	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB002606 Score: 0.737	Dihydrochlorogenic acid metabolite	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB000745 Score: 0.716	Punigluconin precursor	C₃₄H₂₆O₂₄ Mono mass: 818.081401717