Chemical Structure Search

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carene
  Mrv2104 06072104182D

10 11  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    0.7643    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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 — 22 of approximately 22 results

PHUB000030 Score: 1.0	Carene precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000094 Score: 0.878	Thujene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000079 Score: 0.85	Pinene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000114 Score: 0.841	Cubebene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000129 Score: 0.818	Himachalen-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000113 Score: 0.81	Copaene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000152 Score: 0.81	Valencene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000153 Score: 0.81	Ylangene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000142 Score: 0.8	Patchoulen-beta precursor	C₁₄H₂₂ Mono mass: 190.172150708
PHUB000051 Score: 0.786	Limonene precursor metabolite	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000103 Score: 0.786	Bisabolen-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000101 Score: 0.783	African-2(6)-ene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000128 Score: 0.778	Himachalen-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000105 Score: 0.773	Cadinene-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000107 Score: 0.773	Cadinene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000123 Score: 0.773	Guaiene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000138 Score: 0.773	Muurolene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000139 Score: 0.773	Muurolene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000124 Score: 0.745	Gurjunene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000126 Score: 0.739	Gurjunene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000147 Score: 0.739	Sesquiphellandrene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000966 Score: 0.72	3-Carene-9-ol metabolite	C₁₀H₁₆O Mono mass: 152.120115135