Chemical Structure Search

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Colubrinic acid
  Mrv2104 06072104192D

38 42  0  0  0  0            999 V2000
   11.0737  -16.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7942  -14.7719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5063  -14.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7900  -15.6006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8988  -16.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3657  -15.6006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9556  -13.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9389  -14.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2268  -14.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7494  -16.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0783  -16.9042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7220  -14.6386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9556  -12.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5063  -13.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737  -14.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2393  -13.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616  -14.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7427  -13.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980  -16.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2185  -15.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2258  -13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551  -15.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4361  -17.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685  -12.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7381  -15.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190  -17.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778  -14.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827  -17.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5146  -15.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609  -13.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6470  -12.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579  -15.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789  -16.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4137  -15.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8025  -16.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2060  -13.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949  -16.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0139  -15.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
  7 13  1  6  0  0  0
 14  3  1  0  0  0  0
 15 17  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
  5 23  1  6  0  0  0
 24 13  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
  1 27  1  6  0  0  0
 11 28  1  1  0  0  0
  3 29  1  1  0  0  0
  2 30  1  6  0  0  0
 31 13  1  0  0  0  0
 32 10  1  0  0  0  0
 33 10  1  0  0  0  0
 34 22  1  0  0  0  0
  4 35  1  1  0  0  0
  9 36  1  6  0  0  0
  6 37  1  1  0  0  0
  8 38  1  1  0  0  0
 10 11  1  0  0  0  0
 15  2  1  0  0  0  0
  9  3  1  0  0  0  0
 16  7  1  0  0  0  0
 18 21  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 — 9 of approximately 9 results

PHUB000165 Score: 1.0	Colubrinic acid precursor	C₃₀H₄₆O₄ Mono mass: 470.339609961
PHUB000163 Score: 0.984	Betulinic acid precursor	C₃₀H₄₈O₃ Mono mass: 456.360345406
PHUB000164 Score: 0.875	Betulonic acid precursor	C₃₀H₄₆O₃ Mono mass: 454.344695341
PHUB002044 Score: 0.836	Steviol 471-80-7 precursor metabolite	C₂₀H₃₀O₃ Mono mass: 318.219494826
PHUB000003 Score: 0.778	Atractyligenin 10391-47-6 precursor	C₁₉H₂₈O₄ Mono mass: 320.198759382
PHUB000012 Score: 0.754	Betulin precursor	C₃₀H₅₀O₂ Mono mass: 442.38108085
PHUB000136 Score: 0.746	Lubimin precursor	C₁₅H₂₄O₂ Mono mass: 236.177630013
PHUB000174 Score: 0.738	lupeol precursor	C₃₀H₅₀O Mono mass: 426.38616623
PHUB000156 Score: 0.702	Alphitolic acid precursor	C₃₀H₄₆O₄ Mono mass: 470.339609961