Chemical Structure Search

Search by chemical structure

Nuatigenin
  Mrv2104 06072104182D          
  Marvin  12110615452D          
 36 41  0  0  1  0            999 V2000
   10.0398   -7.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -8.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0398   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658   -8.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4589   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -8.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -7.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4589   -7.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7658   -7.4182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4589   -6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -5.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8449   -5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658   -6.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -6.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4589   -7.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -8.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8449   -6.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6295   -7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -6.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8449   -7.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8449   -7.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6295   -5.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8990   -5.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7241   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   -4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441   -4.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282   -3.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3116   -4.2603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8949   -3.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8949   -2.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1144   -6.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6978   -7.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812   -4.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1144   -5.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9009   -4.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  9  8  1  0  0  0  0
  8 15  1  1  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  1  6  0  0  0
 10 14  1  1  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 13  1  1  0  0  0
 21 19  1  0  0  0  0
 18 21  1  0  0  0  0
 23 18  1  0  0  0  0
 19 32  1  0  0  0  0
 35 23  1  0  0  0  0
 23 32  1  0  0  0  0
 32 20  1  0  0  0  0
 35 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  6  0  0  0
 23 34  1  6  0  0  0
 24 27  1  6  0  0  0
 24 25  1  1  0  0  0
 29 27  1  0  0  0  0
 29 26  1  0  0  0  0
 25 26  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  6  0  0  0
 35 36  1  6  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 — 20 of approximately 20 results

PHUB000015 Score: 1.0	Nuatigenin precursor	C₂₇H₄₂O₄ Mono mass: 430.308309832
PHUB000195 Score: 0.916	Yamogenin precursor	C₂₇H₄₂O₃ Mono mass: 414.313395212
PHUB001915 Score: 0.916	Diosgenin 512-04-9 precursor metabolite	C₂₇H₄₂O₃ Mono mass: 414.313395212
PHUB000019 Score: 0.883	Trigonelloside C precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002575 Score: 0.883	Protodioscin 55056-80-9 precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002889 Score: 0.883	Avenacoside A precursor	C₅₁H₈₂O₂₃ Mono mass: 1062.5246889
PHUB000954 Score: 0.748	Ginsenoside Rg2 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB000169 Score: 0.744	Ginsenoside Rg1 metabolite	C₄₂H₇₂O₁₄ Mono mass: 800.492206998
PHUB000953 Score: 0.744	Ginsenoside Rh1 metabolite	C₃₆H₆₂O₉ Mono mass: 638.439383576
PHUB000955 Score: 0.744	Ginsenoside F1 metabolite	C₃₆H₆₂O₉ Mono mass: 638.439383576
PHUB002094 Score: 0.744	Ginsenoside C 39262-14-1 metabolite	C₃₆H₆₂O₈ Mono mass: 622.444468956
PHUB002096 Score: 0.744	Ginsenoside F2 62025-49-4 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB002102 Score: 0.744	Ginsenoside Rh2 78214-33-2 metabolite	C₃₆H₆₂O₈ Mono mass: 622.444468956
PHUB000167 Score: 0.731	Ginsenoside Re precursor	C₄₈H₈₂O₁₈ Mono mass: 946.5501158
PHUB000168 Score: 0.731	Ginsenoside Rf precursor	C₄₂H₇₂O₁₄ Mono mass: 800.492206998
PHUB002095 Score: 0.731	Ginsenoside Rd 52705-93-8 metabolite	C₄₈H₈₂O₁₈ Mono mass: 946.5501158
PHUB002097 Score: 0.731	Ginsenoside Rb2 11021-13-9 precursor	C₅₃H₉₀O₂₂ Mono mass: 1078.592374538
PHUB002098 Score: 0.731	Ginsenoside Rc 11021-14-0 precursor	C₅₃H₉₀O₂₂ Mono mass: 1078.592374538
PHUB002099 Score: 0.731	Ginsenoside Rb1 precursor	C₅₄H₉₂O₂₃ Mono mass: 1108.602939222
PHUB002100 Score: 0.731	Ginsenoside Rg3 14197-60-5 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378