Chemical Structure Search

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Mrv2104 10212319372D

15 15  0  0  0  0            999 V2000
   -3.4524    2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    1.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    3.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 14 15  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 — 4 of approximately 4 results

PHUB002325 Score: 1.0	N-caproylhistamine precursor	C₁₁H₁₉N₃O Mono mass: 209.152812244
PHUB002327 Score: 1.0	N-caprylhistamine precursor	C₁₃H₂₃N₃O Mono mass: 237.184112373
PHUB002326 Score: 0.761	N-caproylhistidinol precursor	C₁₂H₂₁N₃O₂ Mono mass: 239.163376928
PHUB002328 Score: 0.761	N-caprylhistidinol precursor	C₁₄H₂₅N₃O₂ Mono mass: 267.194677057