Chemical Structure Search

Search by chemical structure

Mrv2104 06072104202D

11 11  0  0  0  0            999 V2000
   -1.0489    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4  7  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 — 13 of approximately 13 results

PHUB000233 Score: 1.0	4-Hydroxycoumarin precursor	C₉H₁₀O₂ Mono mass: 150.068079562
PHUB000590 Score: 0.833	Coumaric acid (p-) 501-98-4 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118
PHUB000548 Score: 0.8	4-Vinylphenol precursor	C₈H₈O Mono mass: 120.057514878
PHUB000050 Score: 0.786	Isoestragole precursor	C₁₀H₁₂O Mono mass: 148.088815006
PHUB000566 Score: 0.786	Anethole precursor	C₁₀H₁₂O Mono mass: 148.088815006
PHUB002711 Score: 0.76	trans-Cinnamyl alcohol 4407-36-7 precursor	C₉H₁₀O Mono mass: 134.073164942
PHUB001887 Score: 0.758	Methyl p-Coumaric acid 3943-97-3 precursor metabolite	C₁₀H₁₀O₃ Mono mass: 178.062994182
PHUB001501 Score: 0.746	3,4'-dihydroxy-trans-stilbene 62574-04-3 metabolite	C₁₄H₁₂O₂ Mono mass: 212.083729626
PHUB000574 Score: 0.725	Caffeic acid 331-39-5 / 501-16-6 precursor metabolite	C₉H₈O₄ Mono mass: 180.042258738
PHUB000592 Score: 0.714	Coumaric acid ethyl ester (p-) precursor	C₁₁H₁₂O₃ Mono mass: 192.078644246
PHUB000324 Score: 0.71	Resveratrol (trans-) precursor metabolite	C₁₄H₁₂O₃ Mono mass: 228.078644246
PHUB000335 Score: 0.71	Resveratrol (cis-) precursor metabolite	C₁₄H₁₂O₃ Mono mass: 228.078644246
PHUB001704 Score: 0.71	p-Methoxycinnamaldehyde precursor	C₁₀H₁₀O₂ Mono mass: 162.068079562
PHUB002549 Score: 0.71	trans-Resveratrol 501-36-0 precursor	C₁₄H₁₂O₃ Mono mass: 228.078644246
PHUB000588 Score: 0.701	Coumaric acid (m-) 588-30-7 precursor metabolite	C₉H₈O₃ Mono mass: 164.047344118