Chemical Structure Search

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Mrv2104 02202312292D

26 27  0  0  0  0            999 V2000
    1.7410    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    0.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    0.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5457    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.9062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9746    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2602    0.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2602   -0.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    0.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    2.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    3.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    2.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    2.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  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
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  6  0  0  0
 16 22  1  6  0  0  0
 16 25  1  1  0  0  0
 12 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  24  25  26
M  SBL   1  1  24
M  SMT   1 CO2H
M  SAP   1  1  25  16  1
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

PHUB002453 Score: 1.0	5-Dihydroferuloylquinic acid metabolite	C₁₈H₂₄O₈ Mono mass: 368.147117733
PHUB002457 Score: 0.897	5-Dihydrocaffeoylquinic acid metabolite	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB002606 Score: 0.897	Dihydrochlorogenic acid metabolite	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB001730 Score: 0.732	Nortrachelogenin precursor	C₂₀H₂₂O₇ Mono mass: 374.136553048