Chemical Structure Search

Search by chemical structure

<string xmlns="http://www.chemspider.com/">
  Mrv2104 06072104352D

20 20  0  0  1  0            999 V2000
    3.4517   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -4.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -6.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -6.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -7.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -8.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -8.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -5.6053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -6.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -4.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -6.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  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 — 5 of approximately 5 results

PHUB001991 Score: 1.0	4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001992 Score: 0.937	4-sulfoxy-5-(4'-hydroxy-3'-methoxyphenyl)valeric acid metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB002779 Score: 0.831	4-sulfoxy-5-(phenyl)valeric acid metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB001987 Score: 0.72	4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₅ Mono mass: 226.084123551
PHUB002782 Score: 0.708	4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585