Chemical Structure Search

Search by chemical structure

Mrv2104 06072104313D

30 33  0  0  0  0            999 V2000
    1.3064   -4.6620    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    3.9779    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.9348    2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.0590   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -1.2287   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    0.2230   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -1.3933   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.7752   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.4017    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.7547   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.5918    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.1850    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.7051   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.3136   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.8166   -1.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6096    1.2837   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -0.6583    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    2.0534   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.2563    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.4881   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2041   -0.1173   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2202   -1.0593   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5573   -2.6143    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697    1.5771   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -0.8555    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    3.1343    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.9790    1.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.0161   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.6115    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.4071   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 15 10  1  6  0  0  0
 10 28  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  2  0  0  0  0
 12 30  1  0  0  0  0
 20 13  1  1  0  0  0
 21 14  1  6  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 30  1  1  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 — 10 of approximately 10 results

PHUB001691 Score: 1.0	1-Acetoxypinoresinol precursor	C₂₂H₂₄O₈ Mono mass: 416.147117733
PHUB001726 Score: 0.774	Isohydroxymatairesinol precursor	C₂₀H₂₂O₇ Mono mass: 374.136553048
PHUB001389 Score: 0.771	(+)-Pinoresinol precursor	C₂₀H₂₂O₆ Mono mass: 358.141638428
PHUB001728 Score: 0.766	Lariciresinol-sesquilignan precursor	C₃₀H₃₆O₁₀ Mono mass: 556.230847359
PHUB001390 Score: 0.758	(+)-Lariciresinol precursor	C₂₀H₂₄O₆ Mono mass: 360.157288493
PHUB001696 Score: 0.744	7-Hydroxymatairesinol precursor	C₂₀H₂₂O₇ Mono mass: 374.136553048
PHUB001729 Score: 0.742	Medioresinol precursor	C₂₁H₂₄O₇ Mono mass: 388.152203113
PHUB001737 Score: 0.742	Syringaresinol precursor	C₂₂H₂₆O₈ Mono mass: 418.162767797
PHUB001724 Score: 0.739	Episesamin precursor	C₂₀H₁₈O₆ Mono mass: 354.1103383
PHUB001732 Score: 0.739	Sesamin precursor	C₂₀H₁₈O₆ Mono mass: 354.1103383
PHUB001730 Score: 0.729	Nortrachelogenin precursor	C₂₀H₂₂O₇ Mono mass: 374.136553048