Chemical Structure Search

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Bergaptol
  Mrv2104 06072104202D

15 17  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
  9 15  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 — 30 of approximately 39 results

PHUB000259 Score: 1.0	Bergaptol precursor	C₁₁H₆O₄ Mono mass: 202.026608673
PHUB000237 Score: 0.931	Bergapten precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000253 Score: 0.885	Isobergapten precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000221 Score: 0.848	Coumestrol precursor	C₁₅H₈O₅ Mono mass: 268.037173358
PHUB000252 Score: 0.829	Xanthotoxol precursor	C₁₁H₆O₄ Mono mass: 202.026608673
PHUB001647 Score: 0.816	Isourolithin A 174023-48-4 metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB001394 Score: 0.814	Urolithin B 1139-83-9 metabolite	C₁₃H₈O₃ Mono mass: 212.047344118
PHUB001943 Score: 0.804	3,10-Dihydroxyurolithin metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB001391 Score: 0.802	Urolithin A 1143-70-0 metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB000244 Score: 0.8	Psoralen precursor	C₁₁H₆O₃ Mono mass: 186.031694053
PHUB000250 Score: 0.8	Umbelliferone precursor metabolite	C₉H₆O₃ Mono mass: 162.031694053
PHUB000241 Score: 0.798	Isopimpinellin precursor	C₁₃H₁₀O₅ Mono mass: 246.052823422
PHUB001935 Score: 0.798	isourolithin C metabolite	C₁₃H₈O₅ Mono mass: 244.037173358
PHUB000239 Score: 0.798	Esculetin precursor	C₉H₆O₄ Mono mass: 178.026608673
PHUB001396 Score: 0.796	Urolithin C 165393-06-6 metabolite	C₁₃H₈O₅ Mono mass: 244.037173358
PHUB000249 Score: 0.789	Sphondin precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000243 Score: 0.785	Pimpinellin precursor	C₁₃H₁₀O₅ Mono mass: 246.052823422
PHUB000234 Score: 0.784	Angelicin precursor	C₁₁H₆O₃ Mono mass: 186.031694053
PHUB001931 Score: 0.781	Urolithin M7 531512-26-2 metabolite	C₁₃H₈O₅ Mono mass: 244.037173358
PHUB001927 Score: 0.776	Urolithin M6 1006683-97-1 metabolite	C₁₃H₈O₆ Mono mass: 260.032087978
PHUB001649 Score: 0.776	Isourolithin B metabolite	C₁₃H₈O₃ Mono mass: 212.047344118
PHUB000251 Score: 0.765	Xanthotoxin precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000246 Score: 0.762	Scopoletin precursor	C₁₀H₈O₄ Mono mass: 192.042258738
PHUB001946 Score: 0.76	9,10-Dihydroxyurolithin metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB001947 Score: 0.757	8,9-Dihydroxyurolithin metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB000257 Score: 0.755	Herniarin precursor	C₁₀H₈O₃ Mono mass: 176.047344118
PHUB001948 Score: 0.752	Urolithin BR metabolite	C₁₃H₈O₃ Mono mass: 212.047344118
PHUB001936 Score: 0.743	3,4,9-Trihydroxyurolithin metabolite	C₁₃H₈O₅ Mono mass: 244.037173358
PHUB001938 Score: 0.738	8,9,10-Trihydroxyurolithin metabolite	C₁₃H₈O₅ Mono mass: 244.037173358
PHUB000245 Score: 0.734	Scoparone precursor	C₁₁H₁₀O₄ Mono mass: 206.057908802