Chemical Structure Search

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Mrv2104 03142209022D

12 12  0  0  1  0            999 V2000
    0.3807    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3337    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
  5 12  1  1  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

PHUB002343 Score: 1.0	L-Histidine 71-00-1 precursor	C₆H₉N₃O₂ Mono mass: 155.069476542
PHUB002342 Score: 0.849	3-methylhistidine 368-16-1 metabolite	C₇H₁₁N₃O₂ Mono mass: 169.085126606
PHUB002396 Score: 0.75	Ergothioneine 497-30-3 precursor metabolite	C₉H₁₅N₃O₂S Mono mass: 229.088497909