Chemical Structure Search

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Phellandrene-beta
  Mrv2104 06072104182D          
  Marvin  05280809592D          
 10 10  0  0  0  0            999 V2000
   -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  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   -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
    0.0000   -0.8250    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 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 — 19 of approximately 19 results

PHUB000078 Score: 1.0	Phellandrene-beta precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000147 Score: 0.929	Sesquiphellandrene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000151 Score: 0.867	Trans-Muurola-4(14),5-diene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000122 Score: 0.804	Germacrene B precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000152 Score: 0.75	Valencene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000350 Score: 0.75	Carotene-beta 7235-40-7 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000154 Score: 0.745	Zingiberene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000079 Score: 0.744	Pinene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000349 Score: 0.731	Carotene-alpha 432-70-2 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000051 Score: 0.727	Limonene precursor metabolite	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000103 Score: 0.727	Bisabolen-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000351 Score: 0.72	Carotene-gamma 472-93-5 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000105 Score: 0.717	Cadinene-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000107 Score: 0.717	Cadinene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000138 Score: 0.717	Muurolene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000139 Score: 0.717	Muurolene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000113 Score: 0.711	Copaene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000153 Score: 0.711	Ylangene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000467 Score: 0.704	Carotene-delta precursor	C₄₀H₅₆ Mono mass: 536.438201803