Chemical Structure Search

Search by chemical structure

Mrv2104 06072104232D

40 39  0  0  0  0            999 V2000
10010.741410005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.025910005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.312310005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.596810005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.881210005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.167810005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.452110005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.627110005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.912210005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.195310005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.480610005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.765910005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.051110005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.336210005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.621510005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.906710005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.191910005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.477010005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.762210005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.047510005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.332810005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.618110005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.903110005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.618110006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.477010006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.336210006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.195310006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.881210006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.454910005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.170510005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.886010005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.599510005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.315110005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.030710005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.744110005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.459810005.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.175310005.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.459810006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.599510006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.741410006.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

Search Options

Similarity

Substructure

Exact

Similarity threshold

Minimum Weight

Maximum Weight

Maximum Results

Filter Entry Types (default all):
PrecursorsMetabolites

Load example MarvinJS Tutorials

(+)-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 — 12 of approximately 12 results

PHUB000457 Score: 1.0	Phytoene precursor	C₄₀H₆₄ Mono mass: 544.500802061
PHUB000352 Score: 0.971	Carotene-zeta 72746-33-9 precursor	C₄₀H₆₀ Mono mass: 540.469501932
PHUB000458 Score: 0.971	Phytofluene precursor	C₄₀H₆₂ Mono mass: 542.485151996
PHUB000459 Score: 0.971	Neurosporene precursor	C₄₀H₅₈ Mono mass: 538.453851868
PHUB000363 Score: 0.914	Lycopene precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000460 Score: 0.914	Lycopene (tetra-cis) precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000071 Score: 0.765	Ocimene-beta precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000364 Score: 0.727	Lycoxanthin precursor	C₄₀H₅₆O Mono mass: 552.433116423
PHUB000351 Score: 0.723	Carotene-gamma 472-93-5 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000119 Score: 0.718	Farnesene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000120 Score: 0.714	Farnesene-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000018 Score: 0.706	Squalene precursor	C₃₀H₅₀ Mono mass: 410.39125161