Chemical Structure Search

Search by chemical structure

Perillic acid-8,9-diol
  Mrv2104 06072104282D

14 14  0  0  0  0            999 V2000
    2.8857   -3.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -3.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    0.7969    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
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  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

PHUB000999 Score: 1.0	Perillic acid-8,9-diol metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB000996 Score: 0.816	Perillic acid 7694-45-3 metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB001028 Score: 0.808	Myrtenic acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB003067 Score: 0.782	4-Hydroxymyrtenic acid metabolite	C₁₀H₁₄O₃ Mono mass: 182.094294311
PHUB001808 Score: 0.756	3-hydroxy-3,7-dimethyl-6-octenedioic acid metabolite	C₁₀H₁₆O₅ Mono mass: 216.099773615
PHUB002634 Score: 0.741	perillic acid methyl ester metabolite	C₁₁H₁₆O₂ Mono mass: 180.115029755
PHUB000934 Score: 0.74	3,7-Dimethyl-6-octaen-1,8-dioic acid metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB001809 Score: 0.74	3,7-dimethyl-6-octenedioic acid metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB001812 Score: 0.74	(6E)-3,7-dimethyl-6-octene-1,8-dioic acid metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB000991 Score: 0.722	Limonene-8,9-diol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001004 Score: 0.718	p-mentha-1,8-dien-10-carboxylic-acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB000975 Score: 0.718	Uroterpenolone metabolite	C₁₀H₁₆O₃ Mono mass: 184.109944375
PHUB000933 Score: 0.716	3,7-Dimethyl-2-octaen-1,8-dioic acid metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB000175 Score: 0.706	Maslinic acid precursor metabolite	C₃₀H₄₈O₄ Mono mass: 472.355260026
PHUB003065 Score: 0.706	E-4-Hydroxymyrtenal metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691