Chemical Structure Search

Search by chemical structure

HRM
  Mrv2104 06072104262D

16 18  0  0  0  0            999 V2000
    2.0116   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    0.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.6831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  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
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  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
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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 — 2 of approximately 2 results

PHUB000830 Score: 1.0		Harmine precursor	C₁₃H₁₂N₂O Mono mass: 212.094963014
PHUB000829 Score: 0.769		Harman precursor	C₁₂H₁₀N₂ Mono mass: 182.08439833