Chemical Structure Search

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Chebulinic acid 
  Mrv2104 06072104312D

69 75  0  0  1  0            999 V2000
   16.8402  -11.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0626  -11.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6423  -10.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3525   -9.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9353   -9.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3525   -8.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0675  -10.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9353   -8.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6391  -10.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6423   -8.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0712   -8.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7572   -9.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4795  -11.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0457   -8.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0422  -10.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4861  -12.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7888  -14.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1912  -10.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3029  -13.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0656  -12.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3704  -13.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3729  -13.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6815  -14.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0666  -14.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8734  -11.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  2  0  0  0  0
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  8 10  1  0  0  0  0
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 48 51  2  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
 55 56  2  0  0  0  0
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 58 59  1  0  0  0  0
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  5  8  1  0  0  0  0
 59 61  2  0  0  0  0
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 66 67  1  0  0  0  0
 12 16  1  0  0  0  0
 66 68  2  0  0  0  0
 57 69  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
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  5  7  2  0  0  0  0
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  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 2 of approximately 2 results

PHUB001672 Score: 1.0		Chebulinic acid precursor	C₄₁H₃₂O₂₇ Mono mass: 956.11309577
PHUB000734 Score: 0.737		Geraniin precursor	C₄₁H₂₈O₂₇ Mono mass: 952.081795642