Chemical Structure Search

Search by chemical structure

Mrv2104 12142213542D

17 18  0  0  0  0            999 V2000
    0.3126   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14  4  2  0  0  0  0
 10  3  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 11  2  0  0  0  0
  6 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5  9  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  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 — 22 of approximately 22 results

PHUB000324 Score: 1.0	Resveratrol (trans-) precursor metabolite	C₁₄H₁₂O₃ Mono mass: 228.078644246
PHUB000335 Score: 1.0	Resveratrol (cis-) precursor metabolite	C₁₄H₁₂O₃ Mono mass: 228.078644246
PHUB002549 Score: 1.0	trans-Resveratrol 501-36-0 precursor	C₁₄H₁₂O₃ Mono mass: 228.078644246
PHUB000320 Score: 0.966	Piceatannol 10083-24-6 precursor metabolite	C₁₄H₁₂O₄ Mono mass: 244.073558866
PHUB000337 Score: 0.966	Piceatannol (cis-) precursor	C₁₄H₁₂O₄ Mono mass: 244.073558866
PHUB000322 Score: 0.946	Pinosylvin precursor	C₁₄H₁₂O₂ Mono mass: 212.083729626
PHUB001501 Score: 0.946	3,4'-dihydroxy-trans-stilbene 62574-04-3 metabolite	C₁₄H₁₂O₂ Mono mass: 212.083729626
PHUB000333 Score: 0.889	Oxyresveratrol precursor metabolite	C₁₄H₁₂O₄ Mono mass: 244.073558866
PHUB000336 Score: 0.889	Oxyresveratrol (cis-) precursor	C₁₄H₁₂O₄ Mono mass: 244.073558866
PHUB001516 Score: 0.862	Mono-demethylated pterostilbene metabolite	C₁₅H₁₄O₃ Mono mass: 242.094294311
PHUB001523 Score: 0.862	Pinostilbene metabolite	C₁₅H₁₄O₃ Mono mass: 242.094294311
PHUB000323 Score: 0.848	Pterostilbene precursor	C₁₆H₁₆O₃ Mono mass: 256.109944375
PHUB000327 Score: 0.848	Rhapontigenin 500-65-2 precursor metabolite	C₁₅H₁₄O₄ Mono mass: 258.089208931
PHUB000328 Score: 0.836	Isorhapontigenin precursor metabolite	C₁₅H₁₄O₄ Mono mass: 258.089208931
PHUB001519 Score: 0.824	Mono-hydroxylated pterostilbene metabolite	C₁₆H₁₆O₄ Mono mass: 272.104858995
PHUB000549 Score: 0.812	4-Vinylsyringol precursor	C₁₅H₁₄O₃ Mono mass: 242.094294311
PHUB002603 Score: 0.793	3,4-Dihydroxystyrene 6053-02-7 metabolite	C₈H₈O₂ Mono mass: 136.052429498
PHUB000523 Score: 0.773	2-Methoxy-5-prop-1-enylphenol precursor	C₁₀H₁₂O₂ Mono mass: 164.083729626
PHUB000621 Score: 0.761	Isoeugenol precursor	C₁₀H₁₂O₂ Mono mass: 164.083729626
PHUB000548 Score: 0.714	4-Vinylphenol precursor	C₈H₈O Mono mass: 120.057514878
PHUB000637 Score: 0.711	Sinapaldehyde 4206-58-0 precursor	C₁₁H₁₂O₄ Mono mass: 208.073558866
PHUB000050 Score: 0.71	Isoestragole precursor	C₁₀H₁₂O Mono mass: 148.088815006
PHUB000233 Score: 0.71	4-Hydroxycoumarin precursor	C₉H₁₀O₂ Mono mass: 150.068079562
PHUB000566 Score: 0.71	Anethole precursor	C₁₀H₁₂O Mono mass: 148.088815006
PHUB002398 Score: 0.708	3,5-dihydroxycinnamic acid 127791-54-2 metabolite	C₉H₈O₄ Mono mass: 180.042258738