Chemical Structure Search

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Mrv2104 06072104352D

26 29  0  0  1  0            999 V2000
   17.9272  -15.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6443  -13.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5897  -16.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1950  -16.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984  -16.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3998  -15.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6356  -16.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2462  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3447  -14.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6857  -16.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2044  -17.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277  -15.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3836  -17.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6454  -14.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3934  -15.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9274  -14.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0172  -16.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8970  -15.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2144  -15.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2168  -14.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999  -14.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5008  -15.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7932  -14.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3587  -13.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612  -14.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130  -13.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
 14  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  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

PHUB002042 Score: 1.0	Rosmaquinone A precursor	C₂₁H₂₆O₅ Mono mass: 358.178023937
PHUB002043 Score: 1.0	Rosmaquinone B precursor	C₂₁H₂₆O₅ Mono mass: 358.178023937
PHUB002037 Score: 0.717	isorosmanol precursor	C₂₀H₂₈O₅ Mono mass: 348.193674002