Chemical Structure Search

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11045436
  Mrv2104 06072104182D

25 28  0  0  1  0            999 V2000
    9.6092   -1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   -2.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8947   -2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -3.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1802   -1.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237   -3.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   -4.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237   -4.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3455   -0.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7896   -0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5230   -1.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0382   -2.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -1.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3237   -2.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3237   -2.8702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0382   -3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1080   -2.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -2.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7527   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  6  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 11  1  0  0  0  0
  1 18  1  0  0  0  0
 18  7  1  6  0  0  0
  4 19  1  0  0  0  0
  2  5  1  1  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
 19  6  1  1  0  0  0
 17 16  1  1  0  0  0
 14 23  2  0  0  0  0
 15 22  1  6  0  0  0
 17 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  6  0  0  0
 13 25  1  6  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 — 6 of approximately 6 results

PHUB000003 Score: 1.0	Atractyligenin 10391-47-6 precursor	C₁₉H₂₈O₄ Mono mass: 320.198759382
PHUB002044 Score: 0.925	Steviol 471-80-7 precursor metabolite	C₂₀H₃₀O₃ Mono mass: 318.219494826
PHUB000163 Score: 0.789	Betulinic acid precursor	C₃₀H₄₈O₃ Mono mass: 456.360345406
PHUB000165 Score: 0.778	Colubrinic acid precursor	C₃₀H₄₆O₄ Mono mass: 470.339609961
PHUB000136 Score: 0.731	Lubimin precursor	C₁₅H₂₄O₂ Mono mass: 236.177630013
PHUB000164 Score: 0.703	Betulonic acid precursor	C₃₀H₄₆O₃ Mono mass: 454.344695341