Chemical Structure Search

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Linustatin
  Mrv2104 06072104302D

28 29  0  0  1  0            999 V2000
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 18  3  1  6  0  0  0
  3 23  1  0  0  0  0
 21  4  1  1  0  0  0
  4 25  1  0  0  0  0
 14  5  1  6  0  0  0
 15  6  1  1  0  0  0
 16  7  1  6  0  0  0
 17  8  1  1  0  0  0
 19  9  1  6  0  0  0
 20 10  1  1  0  0  0
 11 24  1  0  0  0  0
 12 28  3  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  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

PHUB001460 Score: 1.0	Linustatin 72229-40-4 precursor	C₁₆H₂₇NO₁₁ Mono mass: 409.158410693
PHUB001462 Score: 0.988	Neolinustatin 72229-42-6 precursor	C₁₇H₂₉NO₁₁ Mono mass: 423.174060758
PHUB001461 Score: 0.963	Lotaustralin 534-67-8 precursor	C₁₁H₁₉NO₆ Mono mass: 261.121237336
PHUB001450 Score: 0.962	Linamarin 554-35-8 precursor	C₁₀H₁₇NO₆ Mono mass: 247.105587271
PHUB003096 Score: 0.788	Stachyose 470-55-3	C₂₄H₄₂O₂₁ Mono mass: 666.221858372
PHUB003097 Score: 0.788	Verbascose 546-62-3	C₃₀H₅₂O₂₆ Mono mass: 828.274681794
PHUB000013 Score: 0.729	Capsicoside A precursor	C₆₃H₁₀₆O₃₅ Mono mass: 1422.651465113
PHUB000016 Score: 0.729	Officinalisnin I precursor	C₄₅H₇₆O₁₉ Mono mass: 920.498080227
PHUB000011 Score: 0.716	Asparagoside A precursor	C₃₃H₅₄O₈ Mono mass: 578.381868699