Chemical Structure Search

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capsicoside A
  Mrv2104 06072104182D

98108  0  0  1  0            999 V2000
    2.4073   -4.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -3.8058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5486   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512   -1.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7625   -0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938   -0.0398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6052    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    1.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    0.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2451    0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.6136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2225   -0.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538    0.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0651    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3964    1.6530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9077    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2390    3.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2164    1.7439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5477    2.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3677    2.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8563    1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6763    2.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1650    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9850    1.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8276    2.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5190    3.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8503    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702    4.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1589    3.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9789    3.7093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4676    3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2876    3.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3102    4.4649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1302    4.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8215    5.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1528    5.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0015    5.0387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5129    5.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6990    3.3459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2103    4.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5416    4.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0529    5.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3842    6.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8956    6.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0756    6.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    6.2772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5355    7.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6929    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3029    6.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616    4.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1476    4.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7051    1.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5250    1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3738    0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8624   -0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0712   -1.3692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5599   -2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2573   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -4.3127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3954   -3.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5562   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -2.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -4.1495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5185   -4.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -4.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8389   -5.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -4.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1969   -5.7347    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  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
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 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
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 43 52  1  0  0  0  0
 52 53  1  6  0  0  0
 41 54  1  0  0  0  0
 34 54  1  0  0  0  0
 54 55  1  6  0  0  0
 56 55  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 56 65  1  0  0  0  0
 65 66  1  1  0  0  0
 32 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 27 69  1  0  0  0  0
 69 70  1  1  0  0  0
 25 71  1  0  0  0  0
 18 71  1  0  0  0  0
 71 72  1  1  0  0  0
 16 73  1  0  0  0  0
 73 74  1  6  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 14 76  1  0  0  0  0
 76 77  1  1  0  0  0
 76 78  1  0  0  0  0
 11 78  1  0  0  0  0
 78 79  1  1  0  0  0
 79 80  1  0  0  0  0
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  8 83  1  0  0  0  0
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  2 86  1  0  0  0  0
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 88 87  1  1  0  0  0
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 91 92  1  0  0  0  0
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 93 94  1  6  0  0  0
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 95 96  1  1  0  0  0
 95 97  1  0  0  0  0
 88 97  1  0  0  0  0
 97 98  1  6  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 — 24 of approximately 24 results

PHUB000013 Score: 1.0	Capsicoside A precursor	C₆₃H₁₀₆O₃₅ Mono mass: 1422.651465113
PHUB000016 Score: 1.0	Officinalisnin I precursor	C₄₅H₇₆O₁₉ Mono mass: 920.498080227
PHUB000011 Score: 0.966	Asparagoside A precursor	C₃₃H₅₄O₈ Mono mass: 578.381868699
PHUB000167 Score: 0.816	Ginsenoside Re precursor	C₄₈H₈₂O₁₈ Mono mass: 946.5501158
PHUB000168 Score: 0.816	Ginsenoside Rf precursor	C₄₂H₇₂O₁₄ Mono mass: 800.492206998
PHUB002095 Score: 0.816	Ginsenoside Rd 52705-93-8 metabolite	C₄₈H₈₂O₁₈ Mono mass: 946.5501158
PHUB002097 Score: 0.816	Ginsenoside Rb2 11021-13-9 precursor	C₅₃H₉₀O₂₂ Mono mass: 1078.592374538
PHUB002098 Score: 0.816	Ginsenoside Rc 11021-14-0 precursor	C₅₃H₉₀O₂₂ Mono mass: 1078.592374538
PHUB002099 Score: 0.816	Ginsenoside Rb1 precursor	C₅₄H₉₂O₂₃ Mono mass: 1108.602939222
PHUB002100 Score: 0.816	Ginsenoside Rg3 14197-60-5 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB000017 Score: 0.805	Sarsasapogenin precursor	C₂₇H₄₄O₃ Mono mass: 416.329045277
PHUB000954 Score: 0.8	Ginsenoside Rg2 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB000169 Score: 0.796	Ginsenoside Rg1 metabolite	C₄₂H₇₂O₁₄ Mono mass: 800.492206998
PHUB000953 Score: 0.796	Ginsenoside Rh1 metabolite	C₃₆H₆₂O₉ Mono mass: 638.439383576
PHUB000955 Score: 0.796	Ginsenoside F1 metabolite	C₃₆H₆₂O₉ Mono mass: 638.439383576
PHUB002094 Score: 0.796	Ginsenoside C 39262-14-1 metabolite	C₃₆H₆₂O₈ Mono mass: 622.444468956
PHUB002096 Score: 0.796	Ginsenoside F2 62025-49-4 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB002102 Score: 0.796	Ginsenoside Rh2 78214-33-2 metabolite	C₃₆H₆₂O₈ Mono mass: 622.444468956
PHUB001460 Score: 0.729	Linustatin 72229-40-4 precursor	C₁₆H₂₇NO₁₁ Mono mass: 409.158410693
PHUB001462 Score: 0.722	Neolinustatin 72229-42-6 precursor	C₁₇H₂₉NO₁₁ Mono mass: 423.174060758
PHUB000019 Score: 0.711	Trigonelloside C precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002575 Score: 0.711	Protodioscin 55056-80-9 precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002889 Score: 0.711	Avenacoside A precursor	C₅₁H₈₂O₂₃ Mono mass: 1062.5246889
PHUB001461 Score: 0.701	Lotaustralin 534-67-8 precursor	C₁₁H₁₉NO₆ Mono mass: 261.121237336