Chemical Structure Search

Search by chemical structure

Mrv2104 06072104222D

44 45  0  0  0  0            999 V2000
   -5.3581   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    1.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5024    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7870   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9305   -1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  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 20  1  0  0  0  0
 19 23  2  0  0  0  0
 22 26  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  1  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 41  2  0  0  0  0
 33 34  1  0  0  0  0
 34 42  1  1  0  0  0
 36 33  1  0  0  0  0
 35 36  2  0  0  0  0
 36 40  1  0  0  0  0
 35 37  1  0  0  0  0
 38 34  1  0  0  0  0
 39 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 27  1  0  0  0  0
 31 24  1  0  0  0  0
 21 31  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 — 9 of approximately 9 results

PHUB000344 Score: 1.0	Astaxanthin 472-61-7 precursor metabolite	C₄₀H₅₂O₄ Mono mass: 596.386560154
PHUB000346 Score: 0.82	Capsanthin 465-42-9 precursor metabolite	C₄₀H₅₆O₃ Mono mass: 584.422945663
PHUB000345 Score: 0.773	Canthaxanthin 514-78-3 precursor metabolite	C₄₀H₅₂O₂ Mono mass: 564.396730914
PHUB000357 Score: 0.773	Echinenone 432-68-8 precursor	C₄₀H₅₄O Mono mass: 550.417466359
PHUB000356 Score: 0.761	β-Cryptoxanthin 472-70-8 precursor	C₄₀H₅₆O Mono mass: 552.433116423
PHUB000370 Score: 0.761	Zeaxanthin 144-68-3 precursor	C₄₀H₅₆O₂ Mono mass: 568.428031043
PHUB000462 Score: 0.761	Zeaxanthin (meso) precursor	C₄₀H₅₆O₂ Mono mass: 568.428031043
PHUB002548 Score: 0.761	cryptoxanthin-(beta) 472-70-8 precursor	C₄₀H₅₆O Mono mass: 552.433116423
PHUB000368 Score: 0.744	Rubixanthin 3763-55-1 precursor	C₄₀H₅₆O Mono mass: 552.433116423
PHUB000463 Score: 0.713	Zeinoxanthin 24480-38-4 precursor	C₄₀H₅₆O Mono mass: 552.433116423