Chemical Structure Search

Search by chemical structure

<string xmlns="http://www.chemspider.com/">86957
  Mrv2104 06072104352D

12 12  0  0  1  0            999 V2000
    3.0179    1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    2.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  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 — 10 of approximately 10 results

PHUB001981 Score: 1.0	3-hydroxymandelic acid 17119-15-2 metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB001585 Score: 0.83	Vanillylmandelic acid 55-10-7 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB001584 Score: 0.829	4-Hydroxymandelic acid 1198-84-1 metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB001048 Score: 0.808	3'-Hydroxyphenylacetic acid 621-37-4 metabolite	C₈H₈O₃ Mono mass: 152.047344118
PHUB000527 Score: 0.766	3',4'-Dihydroxyphenylacetic acid 102-32-9 precursor metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB000984 Score: 0.763	Tolyl-alpha-hydroxylpropionic acid (alpha-) metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB001669 Score: 0.756	3,4-Dihydroxyphenylglycol precursor	C₈H₁₀O₄ Mono mass: 170.057908802
PHUB001791 Score: 0.75	2-(3-Hydroxy-4-methylphenyl)propionic acid metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB002138 Score: 0.738	3'-Methoxyphenylacetic acid metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB002805 Score: 0.702	3’-hydroxy-4’-methoxyphenylacetic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802