Chemical Structure Search

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Angelicin
  Mrv2104 06072104202D

20 22  0  0  0  0            999 V2000
    2.1315   -1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -1.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -2.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -0.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    0.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  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

PHUB000234 Score: 1.0	Angelicin precursor	C₁₁H₆O₃ Mono mass: 186.031694053
PHUB000244 Score: 0.974	Psoralen precursor	C₁₁H₆O₃ Mono mass: 186.031694053
PHUB000259 Score: 0.784	Bergaptol precursor	C₁₁H₆O₄ Mono mass: 202.026608673
PHUB000253 Score: 0.772	Isobergapten precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000221 Score: 0.77	Coumestrol precursor	C₁₅H₈O₅ Mono mass: 268.037173358
PHUB000238 Score: 0.769	Coumarin precursor	C₉H₆O₂ Mono mass: 146.036779433
PHUB000252 Score: 0.768	Xanthotoxol precursor	C₁₁H₆O₄ Mono mass: 202.026608673
PHUB000237 Score: 0.731	Bergapten precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000249 Score: 0.716	Sphondin precursor	C₁₂H₈O₄ Mono mass: 216.042258738