Chemical Structure Search

Search by chemical structure

(+)-Nootkatone-13,14-diol
  Mrv2104 06072104272D

18 19  0  0  0  0            999 V2000
   -2.8580    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  2 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  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 — 8 of approximately 8 results

PHUB000930 Score: 1.0	Nootkatone-13,14-diol metabolite	C₁₅H₂₄O₃ Mono mass: 252.172544633
PHUB000170 Score: 0.877	Glycyrrhetinic acid precursor metabolite	C₃₀H₄₆O₄ Mono mass: 470.339609961
PHUB000975 Score: 0.838	Uroterpenolone metabolite	C₁₀H₁₆O₃ Mono mass: 184.109944375
PHUB000141 Score: 0.784	Nootkatone precursor	C₁₅H₂₂O Mono mass: 218.167065328
PHUB000974 Score: 0.744	Dihydrocarvonic acid metabolite	C₁₀H₁₄O₃ Mono mass: 182.094294311
PHUB000009 Score: 0.729	Ineketone precursor	C₂₀H₃₀O₃ Mono mass: 318.219494826
PHUB000191 Score: 0.709	Ursolic acid (2-alpha-hydroxy-) precursor	C₃₀H₄₈O₄ Mono mass: 472.355260026
PHUB000108 Score: 0.707	Cadinol precursor	C₁₅H₂₆O Mono mass: 222.198365457