Chemical Structure Search

Search by chemical structure

Gentisic acid
  Mrv2104 06072104212D

11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 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 — 18 of approximately 18 results

PHUB000308 Score: 1.0	Gentisic acid 490-79-9 precursor metabolite	C₇H₆O₄ Mono mass: 154.026608673
PHUB000290 Score: 0.939	2,3-Dihydroxybenzoic acid precursor	C₇H₆O₄ Mono mass: 154.026608673
PHUB000294 Score: 0.844	3-Hydroxybenzoic acid 99-06-9 metabolite	C₇H₆O₃ Mono mass: 138.031694053
PHUB000312 Score: 0.844	Salicylic acid precursor	C₇H₆O₃ Mono mass: 138.031694053
PHUB000292 Score: 0.806	2,6-Dihydroxybenzoic acid precursor	C₇H₆O₄ Mono mass: 154.026608673
PHUB000293 Score: 0.806	α-resorcylic acid 99-10-5 metabolite	C₇H₆O₄ Mono mass: 154.026608673
PHUB002977 Score: 0.806	3,5-Dihydroxybenzoic acid metabolite	C₇H₆O₄ Mono mass: 154.026608673
PHUB000310 Score: 0.797	Protocatechuic acid 99-50-3 precursor metabolite	C₇H₆O₄ Mono mass: 154.026608673
PHUB000291 Score: 0.786	2,4-Dihydroxybenzoic acid precursor	C₇H₆O₄ Mono mass: 154.026608673
PHUB001129 Score: 0.786	2,4,6-Trihydroxybenzoic acid metabolite	C₇H₆O₅ Mono mass: 170.021523293
PHUB001792 Score: 0.773	2-Hydroxymethyl-4-(1-methylethyl)benzoic acid metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB000303 Score: 0.764	Gallic acid 149-91-7 precursor metabolite	C₇H₆O₅ Mono mass: 170.021523293
PHUB001828 Score: 0.76	3-hydroxy-4-(1-methylethyl)benzoic acid metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB000613 Score: 0.719	Gentisyl alcohol precursor	C₇H₈O₃ Mono mass: 140.047344118
PHUB001276 Score: 0.714	Isovanillic acid 645-08-9 metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB001258 Score: 0.705	2-Hydroxy-4-methoxybenzoic acid metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB001279 Score: 0.705	Methyl-3,4-dihydroxybenzoate metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB000295 Score: 0.701	p-Hydroxybenzoic acid 99-96-7 precursor metabolite	C₇H₆O₃ Mono mass: 138.031694053
PHUB001980 Score: 0.7	5-hydroxyanthranilic acid 394-31-0 metabolite	C₇H₇NO₃ Mono mass: 153.042593089