Chemical Structure Search

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Solasodine
  Mrv2104 06072104272D

30 35  0  0  1  0            999 V2000
   10.1631   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4224   -1.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9412   -2.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4297   -3.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9485   -3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1625   -3.5202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4503   -3.9366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4549   -4.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427   -5.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138   -5.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -4.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8848   -5.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -3.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168   -3.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -3.5281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7291   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412   -2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -2.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2084   -2.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1176   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5379   -1.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2026   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6287   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639   -2.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  1  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
  4 23  1  0  0  0  0
 24 23  1  1  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  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 — 5 of approximately 5 results

PHUB000853 Score: 1.0	Solasodine precursor	C₂₇H₄₃NO₂ Mono mass: 413.329379629
PHUB000855 Score: 0.8	Tomatidine precursor metabolite	C₂₇H₄₅NO₂ Mono mass: 415.345029693
PHUB000847 Score: 0.793	Dehydrotomatine precursor	C₅₀H₈₁NO₂₁ Mono mass: 1031.530108632
PHUB000850 Score: 0.793	Solamargine precursor	C₄₅H₇₃NO₁₅ Mono mass: 867.498020655
PHUB000854 Score: 0.793	Solasonine precursor	C₄₅H₇₃NO₁₆ Mono mass: 883.492935275