Chemical Structure Search

Search by chemical structure

Mrv2104 03132311172D

13 13  0  0  0  0            999 V2000
   20.4472  -15.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0186  -15.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485  -11.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0127  -13.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4415  -13.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098  -12.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7314  -14.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7285  -13.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7229  -12.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7200  -11.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0043  -11.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4327  -11.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  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 — 5 of approximately 5 results

PHUB002634 Score: 1.0	perillic acid methyl ester metabolite	C₁₁H₁₆O₂ Mono mass: 180.115029755
PHUB000996 Score: 0.868	Perillic acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB001028 Score: 0.768	Myrtenic acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB001004 Score: 0.747	p-mentha-1,8-dien-carboxylic-acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB000999 Score: 0.741	Perillic acid-8,9-diol metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995