Chemical Structure Search

Search by chemical structure

Perillyl aldehyde metabolite 1
  Mrv2104 06072104282D

11 11  0  0  0  0            999 V2000
    0.0000    0.8250    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   -0.8250    0.0000 C   0  0  1  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
   -0.7145    0.4125    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
  9  1  1  0  0  0  0
  3  7  1  6  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5  1  2  0  0  0  0
  2 11  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
  1 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 — 21 of approximately 21 results

PHUB000075 Score: 1.0	Perillyl alcohol metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001022 Score: 1.0	(-)-Perillyl alcohol metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB000993 Score: 0.902	Limonene-10-ol metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001027 Score: 0.868	Myrtenol metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB003071 Score: 0.865	p-menthane-7,9-diol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000970 Score: 0.787	Carveol 99-48-9 / 2102-58-1 metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB000051 Score: 0.755	Limonene precursor metabolite	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000103 Score: 0.755	Bisabolen-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000996 Score: 0.742	Perillic acid 7694-45-3 metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB002075 Score: 0.741	Akhdarenol precursor	C₂₀H₃₂O Mono mass: 288.24531565
PHUB001026 Score: 0.73	Verbenol (trans-) metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001824 Score: 0.73	Verbenol (cis-) 13040-03-4 metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB003063 Score: 0.723	Z-4-Hydroxymyrtenol metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB003064 Score: 0.723	E-4-Hydroxymyrtenol metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB000110 Score: 0.721	Capsidiol precursor	C₁₅H₂₄O₂ Mono mass: 236.177630013
PHUB000105 Score: 0.712	Cadinene-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000107 Score: 0.712	Cadinene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000138 Score: 0.712	Muurolene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000139 Score: 0.712	Muurolene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB001004 Score: 0.708	p-mentha-1,8-dien-10-carboxylic-acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB000966 Score: 0.702	3-Carene-9-ol metabolite	C₁₀H₁₆O Mono mass: 152.120115135