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Mrv2104 10042301002D

40 41  0  0  0  0            999 V2000
   -6.7893   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
 31  3  1  0  0  0  0
 36  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  2  0  0  0  0
 27 39  1  0  0  0  0
 34 28  1  0  0  0  0
 39 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4  6  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  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 — 26 of approximately 26 results

PHUB000350 Score: 1.0	β-Carotene 7235-40-7 precursor metabolite	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000351 Score: 0.957	γ-Carotene 472-93-5 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB000349 Score: 0.882	α-carotene 432-70-2 precursor metabolite	C₄₀H₅₆ Mono mass: 536.438201803
PHUB001886 Score: 0.865	Retinal 116-31-4 metabolite	C₂₀H₂₈O Mono mass: 284.214015522
PHUB000464 Score: 0.849	β-Apo-8'-carotenal 1107-26-2 precursor metabolite	C₃₀H₄₀O Mono mass: 416.307915908
PHUB000467 Score: 0.849	δ-Carotene 472-92-4 precursor	C₄₀H₅₆ Mono mass: 536.438201803
PHUB001881 Score: 0.849	all-trans-retinol 11103-57-4 metabolite	C₂₀H₃₀O Mono mass: 286.229665586
PHUB000151 Score: 0.837	Trans-Muurola-4(14),5-diene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000147 Score: 0.813	Sesquiphellandrene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB003044 Score: 0.804	13-apo-β-carotenone 85354-07-0 metabolite	C₁₈H₂₆O Mono mass: 258.198365457
PHUB000154 Score: 0.76	Zingiberene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000078 Score: 0.75	Phellandrene-beta precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000088 Score: 0.729	Terpinene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000113 Score: 0.729	Copaene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000152 Score: 0.729	Valencene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000153 Score: 0.729	Ylangene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000079 Score: 0.723	Pinene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB001457 Score: 0.717	beta-Ionone 79-77-6 precursor	C₁₃H₂₀O Mono mass: 192.151415264
PHUB003073 Score: 0.714	all-trans-retinoic acid 302-79-4 metabolite	C₂₀H₂₈O₂ Mono mass: 300.208930142
PHUB000122 Score: 0.712	Germacrene B precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000352 Score: 0.702	ζ-Carotene 72746-33-9 precursor	C₄₀H₆₀ Mono mass: 540.469501932
PHUB000458 Score: 0.702	Phytofluene 540-05-6 / 27664-65-9 precursor	C₄₀H₆₂ Mono mass: 542.485151996
PHUB000459 Score: 0.702	Neurosporene 502-64-7 precursor	C₄₀H₅₈ Mono mass: 538.453851868
PHUB000077 Score: 0.7	Phellandrene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000107 Score: 0.7	Cadinene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000139 Score: 0.7	Muurolene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773