Chemical Structure Search

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Echinenone
  Mrv2104 06072104222D

41 42  0  0  0  0            999 V2000
   -6.5694   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2838    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8713    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2838   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2838   -2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  2  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
 40 38  1  0  0  0  0
 36  3  1  0  0  0  0
  2  4  2  0  0  0  0
 38  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 33  1  0  0  0  0
 30 27  1  0  0  0  0
 33 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3  5  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  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 — 10 of approximately 10 results

PHUB000345 Score: 1.0	Canthaxanthin 514-78-3 precursor metabolite	C₄₀H₅₂O₂ Mono mass: 564.396730914
PHUB000357 Score: 1.0	Echinenone 432-68-8 precursor	C₄₀H₅₄O Mono mass: 550.417466359
PHUB001457 Score: 0.826	beta-Ionone 79-77-6 precursor	C₁₃H₂₀O Mono mass: 192.151415264
PHUB003044 Score: 0.824	13-apo-β-carotenone 85354-07-0 metabolite	C₁₈H₂₆O Mono mass: 258.198365457
PHUB000464 Score: 0.779	β-Apo-8'-carotenal 1107-26-2 precursor metabolite	C₃₀H₄₀O Mono mass: 416.307915908
PHUB000344 Score: 0.773	Astaxanthin 472-61-7 precursor metabolite	C₄₀H₅₂O₄ Mono mass: 596.386560154
PHUB001886 Score: 0.765	Retinal 116-31-4 metabolite	C₂₀H₂₈O Mono mass: 284.214015522
PHUB000141 Score: 0.764	Nootkatone precursor	C₁₅H₂₂O Mono mass: 218.167065328
PHUB000040 Score: 0.747	Damascenone-beta precursor	C₁₃H₁₈O Mono mass: 190.1357652
PHUB003073 Score: 0.701	all-trans-retinoic acid 302-79-4 metabolite	C₂₀H₂₈O₂ Mono mass: 300.208930142