Chemical Structure Search

Search by chemical structure

Mrv2104 02212313312D

11 12  0  0  0  0            999 V2000
    0.7178   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    1.4452    0.0000 O   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  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  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 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 — 7 of approximately 7 results

PHUB001846 Score: 1.0	Limonene-1,2-epoxide metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB000928 Score: 0.773	14-Hydroxycaryophyllene-5,6-oxide metabolite	C₁₅H₂₄O₂ Mono mass: 236.177630013
PHUB003066 Score: 0.729	Pinene oxide (alpha-) 1686-14-2 metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001831 Score: 0.727	(-)-caryophyllene-5,6-oxide metabolite	C₁₄H₂₂O Mono mass: 206.167065328
PHUB003088 Score: 0.727	6,7-epoxygeraniol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000990 Score: 0.719	Limonene-1,2-diol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001847 Score: 0.719	Limonene-1,2-glycol	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB003089 Score: 0.716	6,7-epoxygeranial metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755