Chemical Structure Search

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Cuminaldehyde
  Mrv2104 06072104182D

12 12  0  0  0  0            999 V2000
    0.4195   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -0.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END

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(+)-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

PHUB000038 Score: 1.0	Cuminaldehyde precursor	C₁₀H₁₂O Mono mass: 148.088815006
PHUB000039 Score: 0.806	Cymene-p precursor	C₁₀H₁₄ Mono mass: 134.109550451
PHUB000986 Score: 0.766	Isopropylbenzoic acid (p-) metabolite	C₁₀H₁₂O₂ Mono mass: 164.083729626
PHUB001025 Score: 0.766	Perillyl aldehyde metabolite 4 metabolite	C₁₀H₁₂O₂ Mono mass: 164.083729626
PHUB000980 Score: 0.714	Cuminaldehyde metabolite 5 metabolite	C₁₀H₁₄O Mono mass: 150.104465071
PHUB000977 Score: 0.706	Cuminaldehyde metabolite 2 metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB000987 Score: 0.706	1-Hydroxyisopropylbenzoic acid (p-) metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246