Chemical Structure Search

Search by chemical structure

Mrv2104 06072104202D

21 20  0  0  0  0            999 V2000
10001.346710000.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.631610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.916110000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.201810000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.487210000.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.772910000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.058510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.344210000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.629610000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.915310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.629610001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.487210001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.061910000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.775010000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.490210000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.205410000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.918510000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.633710000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.346810000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.205410001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.346710001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  1  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  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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 — 7 of approximately 7 results

PHUB000197 Score: 1.0	Phytol precursor	C₂₀H₄₀O Mono mass: 296.307915908
PHUB000921 Score: 0.744	Phytenic acid (trans-delta 2-) metabolite	C₂₀H₃₈O₂ Mono mass: 310.287180464
PHUB000922 Score: 0.744	Phytenic acid (cis-delta 2-) metabolite	C₂₀H₃₈O₂ Mono mass: 310.287180464
PHUB000044 Score: 0.743	Geraniol precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000070 Score: 0.743	Nerol precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000045 Score: 0.703	Geraniol (Hydroxy-) precursor	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000121 Score: 0.703	Farnesol precursor	C₁₅H₂₆O Mono mass: 222.198365457
PHUB001845 Score: 0.703	8-hydroxygeraniol precursor metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982