Chemical Structure Search

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Glucoalyssin
  Mrv2104 06072104262D

27 27  0  0  0  0            999 V2000
   -1.5014    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.1933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    3.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.1569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4932    1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8572    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6404    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  1   8  -1
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 — 22 of approximately 22 results

PHUB000798 Score: 1.0	Glucoalyssin precursor	C₁₃H₂₄NO₁₀S₃ Mono mass: 450.056783079
PHUB000814 Score: 0.988	Glucoraphanin precursor	C₁₂H₂₂NO₁₀S₃ Mono mass: 436.041133014
PHUB000806 Score: 0.97	Glucoerysolin precursor	C₁₂H₂₂NO₁₁S₃ Mono mass: 452.036047634
PHUB000807 Score: 0.958	Glucoiberin 554-88-1 precursor	C₁₁H₂₀NO₁₀S₃ Mono mass: 422.02548295
PHUB000799 Score: 0.951	Glucoberteroin precursor	C₁₃H₂₄NO₉S₃ Mono mass: 434.061868459
PHUB000803 Score: 0.941	Glucocheirolin precursor	C₁₁H₂₀NO₁₁S₃ Mono mass: 438.02039757
PHUB000805 Score: 0.939	Glucoerucin precursor	C₁₂H₂₂NO₉S₃ Mono mass: 420.046218394
PHUB000800 Score: 0.923	Glucobrassicanapin precursor	C₁₂H₂₀NO₉S₂ Mono mass: 386.058497156
PHUB000808 Score: 0.922	Glucoiberverin precursor	C₁₁H₂₀NO₉S₃ Mono mass: 406.03056833
PHUB000809 Score: 0.92	Glucolepidiin precursor	C₉H₁₆NO₉S₂ Mono mass: 346.027197027
PHUB000810 Score: 0.911	Gluconapin precursor	C₁₁H₁₈NO₉S₂ Mono mass: 372.042847092
PHUB000804 Score: 0.9	Glucocochlearin precursor	C₁₁H₂₀NO₉S₂ Mono mass: 374.058497156
PHUB000813 Score: 0.888	Glucoputranjivin precursor	C₁₀H₁₈NO₉S₂ Mono mass: 360.042847092
PHUB000811 Score: 0.886	Gluconapoleiferin 19764-03-5 precursor	C₁₂H₂₀NO₁₀S₂ Mono mass: 402.053411776
PHUB000820 Score: 0.882	Sinigrin precursor	C₁₀H₁₆NO₉S₂ Mono mass: 358.027197027
PHUB000818 Score: 0.874	Progoitrin 585-95-5 precursor	C₁₁H₁₈NO₁₀S₂ Mono mass: 388.037761712
PHUB000802 Score: 0.871	Glucocapparin precursor	C₈H₁₄NO₉S₂ Mono mass: 332.011546963
PHUB001899 Score: 0.864	Glucoraphasatin 28463-23-2 precursor	C₁₂H₂₁NO₉S₃ Mono mass: 419.037844782
PHUB000815 Score: 0.846	Glucoraphenin precursor	C₁₂H₂₀NO₁₀S₃ Mono mass: 434.02548295
PHUB000812 Score: 0.805	Gluconasturtiin 499-30-9 precursor	C₁₅H₂₀NO₉S₂ Mono mass: 422.058497156
PHUB000816 Score: 0.785	Glucotropaeolin precursor	C₁₄H₁₈NO₉S₂ Mono mass: 408.042847092
PHUB000819 Score: 0.772	Sinalbin precursor	C₁₄H₁₈NO₁₀S₂ Mono mass: 424.037761712