Chemical Structure Search

Search by chemical structure

Mrv2104 06072104322D

13 12  0  0  0  0            999 V2000
    3.4037   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -2.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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 — 11 of approximately 11 results

PHUB001817 Score: 1.0	8-carboxygeraniol metabolite	C₁₀H₁₆O₃ Mono mass: 184.109944375
PHUB001818 Score: 0.977	Hildebrandt acid metabolite	C₁₀H₁₄O₄ Mono mass: 198.089208931
PHUB000043 Score: 0.886	Geranic acid (trans-) precursor	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB001844 Score: 0.886	Geranic acid 459-80-3 / 4698-08-2 metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB000942 Score: 0.848	Farnesoic acid metabolite	C₁₅H₂₄O₂ Mono mass: 236.177630013
PHUB001805 Score: 0.841	8-hydroxy-3,7-dimethyl-2,6-octadienal metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB000921 Score: 0.755	Phytenic acid (trans-delta 2-) metabolite	C₂₀H₃₈O₂ Mono mass: 310.287180464
PHUB000922 Score: 0.755	Phytenic acid (cis-delta 2-) metabolite	C₂₀H₃₈O₂ Mono mass: 310.287180464
PHUB000046 Score: 0.75	Geranyl methylate precursor	C₁₁H₁₈O₂ Mono mass: 182.13067982
PHUB000045 Score: 0.721	Geraniol (Hydroxy-) precursor	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001845 Score: 0.721	8-hydroxygeraniol precursor metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000935 Score: 0.709	3,7-Dimethyl-2,7-decadien-1,10-dioic acid metabolite	C₁₂H₁₈O₄ Mono mass: 226.12050906
PHUB001806 Score: 0.705	3,7-dimethyl-2,6-octadienedial metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691