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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:39 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033085

Secondary Accession Numbers

HMDB33085

Metabolite Identification

Common Name

Corchorusoside D

Description

Corchorusoside D belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Corchorusoside D is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306542D          

 49 55  0  0  0  0            999 V2000
    4.8369    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    6.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247    3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    7.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    7.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    6.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    5.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 26 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34  7  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
 34 27  1  0  0  0  0
 35  8  1  0  0  0  0
 35 21  1  0  0  0  0
 35 33  1  0  0  0  0
 36 13  1  0  0  0  0
 37 15  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 25  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 35  1  0  0  0  0
 45 14  1  0  0  0  0
 45 25  1  0  0  0  0
 46 16  1  0  0  0  0
 46 26  1  0  0  0  0
 47 19  1  0  0  0  0
 47 26  1  0  0  0  0
 48 24  1  0  0  0  0
 48 32  1  0  0  0  0
 49 31  1  0  0  0  0
 49 32  1  0  0  0  0
M  END

HMDB0033085
     RDKit          3D
Corchorusoside D
103109  0  0  0  0  0  0  0  0999 V2000
    5.3251    2.1609    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.8852    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.9040    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.1779    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.1128    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.0922    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.4260    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.4606    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.3308    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    0.4594    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.4927    3.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.9552    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.0206   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.8344   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.4454   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.5427    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    0.6564    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    1.9936    1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3222    0.0501    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252    0.5223   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304    2.0098   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5182   -0.1388   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766   -0.4348   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286    0.1895   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0274   -0.3243   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2459    0.0584   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   -1.2818    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421   -1.4168    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -1.3513   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -0.6643   -2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    0.2314   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.3569   -2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.0874    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.5001    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -1.5431    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -1.5640    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -0.3196    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009   -0.2536    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -0.1969   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148    0.9755   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2568    0.9568   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6257    0.8666    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0091    0.8492    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198   -0.0504   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757    0.5519   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -1.1297   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.5994   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -1.4383   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -2.4708   -1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    2.2037    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    3.0609    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    2.1819   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.8612    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.0568    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    0.1360    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    2.0328    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    2.0246    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.4041    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.5210   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.3379    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.4964    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -0.4089    4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8328    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.0191   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5576   -1.3642   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    1.5508   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    0.1741    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    2.1078    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    0.4517    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -1.0467    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    2.6546   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795    2.1867    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252    2.3117   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750    0.5446   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0435    0.9671   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -1.4200    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0615   -2.4415   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -1.6128   -2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -2.1592   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -0.0028   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -1.3341   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    2.0160   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.9463    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.4875    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.8338   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -2.2447    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295   -2.4738    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.9985    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -0.3115   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -0.2302   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    1.9712   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122    0.0428    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    1.7972    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2629   -0.0329    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472   -0.5524   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    1.4468   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552   -2.0274   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4835   -1.8006   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -2.7140   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 39 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 46100  1  0
 47101  1  0
 48102  1  0
 49103  1  0
M  END


  Mrv0541 05061306542D          

 49 55  0  0  0  0            999 V2000
    4.8369    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    6.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247    3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    7.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    7.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    6.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    5.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 26 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34  7  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
 34 27  1  0  0  0  0
 35  8  1  0  0  0  0
 35 21  1  0  0  0  0
 35 33  1  0  0  0  0
 36 13  1  0  0  0  0
 37 15  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 25  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 35  1  0  0  0  0
 45 14  1  0  0  0  0
 45 25  1  0  0  0  0
 46 16  1  0  0  0  0
 46 26  1  0  0  0  0
 47 19  1  0  0  0  0
 47 26  1  0  0  0  0
 48 24  1  0  0  0  0
 48 32  1  0  0  0  0
 49 31  1  0  0  0  0
 49 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033085

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O14/c1-16-31(49-32-30(43)29(42)28(41)24(13-36)48-32)22(38)11-26(46-16)47-19-5-7-34(15-37)18(10-19)3-4-21-27(34)23(39)12-33(2)20(6-8-35(21,33)44)17-9-25(40)45-14-17/h9,16,18-24,26-32,36-39,41-44H,3-8,10-15H2,1-2H3

> <INCHI_KEY>
JDZAOLKPOCCARR-UHFFFAOYSA-N

> <FORMULA>
C35H54O14

> <MOLECULAR_WEIGHT>
698.7949

> <EXACT_MASS>
698.351356436

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82503595896165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{11,17-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.1163046283333316

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19677083679622

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446767710872

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846312086767731

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
168.7800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{11,17-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033085
     RDKit          3D
Corchorusoside D
103109  0  0  0  0  0  0  0  0999 V2000
    5.3251    2.1609    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.8852    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.9040    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.1779    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.1128    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.0922    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.4260    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.4606    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.3308    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    0.4594    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.4927    3.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.9552    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.0206   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.8344   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.4454   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.5427    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    0.6564    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    1.9936    1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3222    0.0501    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252    0.5223   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304    2.0098   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5182   -0.1388   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766   -0.4348   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286    0.1895   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0274   -0.3243   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2459    0.0584   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   -1.2818    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421   -1.4168    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -1.3513   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -0.6643   -2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    0.2314   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.3569   -2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.0874    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.5001    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -1.5431    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -1.5640    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -0.3196    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009   -0.2536    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -0.1969   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148    0.9755   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2568    0.9568   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6257    0.8666    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0091    0.8492    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198   -0.0504   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757    0.5519   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -1.1297   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.5994   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -1.4383   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -2.4708   -1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    2.2037    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    3.0609    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    2.1819   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.8612    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.0568    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    0.1360    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    2.0328    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    2.0246    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.4041    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.5210   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.3379    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.4964    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -0.4089    4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8328    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.0191   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -0.2820   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.1135   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -1.8344   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -1.3642   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    1.5508   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    0.1741    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    2.1078    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    0.4517    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -1.0467    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    2.6546   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795    2.1867    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252    2.3117   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750    0.5446   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0435    0.9671   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -1.4200    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0615   -2.4415   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -1.6128   -2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -2.1592   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -0.0028   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -1.3341   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    2.0160   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.9463    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.4875    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.8338   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -2.2447    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295   -2.4738    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.9985    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -0.3115   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -0.2302   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    1.9712   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122    0.0428    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    1.7972    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2629   -0.0329    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472   -0.5524   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    1.4468   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552   -2.0274   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    0.3728   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835   -1.8006   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -2.7140   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37  2  1  0
 48 39  1  0
 33  6  1  0
 16  9  1  0
 31 20  1  0
 31 15  1  0
 28 23  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  0
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 11 62  1  0
 12 63  1  0
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 15 68  1  0
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 17 70  1  0
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 24 78  1  0
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 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
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 41 94  1  0
 42 95  1  0
 42 96  1  0
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 44 98  1  0
 45 99  1  0
 46100  1  0
 47101  1  0
 48102  1  0
 49103  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.029   8.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.184  -0.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.007   5.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.043  10.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.151   0.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.022   7.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.530   6.553   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.559  11.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.459  -1.751   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.491   4.833   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.082  12.711   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.599  12.982   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.591  11.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.537   7.730   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.068  10.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.051  12.168   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.890  -0.054   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.046   6.824   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.509  -3.290   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.090  13.888   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.122  14.430   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.107  12.075   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.764   4.702   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.675  -0.806   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.498   6.011   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.552  10.085   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.061   9.179   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   33                                                            
CONECT    3    4   18                                                       
CONECT    4    3   21                                                       
CONECT    5    7   19                                                       
CONECT    6    8   20                                                       
CONECT    7    5   34                                                       
CONECT    8    6   35                                                       
CONECT    9   17   25                                                       
CONECT   10   18   19                                                       
CONECT   11   22   26                                                       
CONECT   12   23   33                                                       
CONECT   13   24   36                                                       
CONECT   14   17   45                                                       
CONECT   15   34   37                                                       
CONECT   16    1   31   46                                                  
CONECT   17    9   14   20                                                  
CONECT   18    3   10   34                                                  
CONECT   19    5   10   47                                                  
CONECT   20    6   17   33                                                  
CONECT   21    4   27   35                                                  
CONECT   22   11   31   38                                                  
CONECT   23   12   27   39                                                  
CONECT   24   13   28   48                                                  
CONECT   25    9   40   45                                                  
CONECT   26   11   46   47                                                  
CONECT   27   21   23   34                                                  
CONECT   28   24   29   41                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   32   43                                                  
CONECT   31   16   22   49                                                  
CONECT   32   30   48   49                                                  
CONECT   33    2   12   20   35                                             
CONECT   34    7   15   18   27                                             
CONECT   35    8   21   33   44                                             
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   25                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   35                                                            
CONECT   45   14   25                                                       
CONECT   46   16   26                                                       
CONECT   47   19   26                                                       
CONECT   48   24   32                                                       
CONECT   49   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

COMPND    HMDB0033085
HETATM    1  C1  UNL     1       5.325   2.161   0.530  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.687   0.885   1.038  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.357   0.904   0.633  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.638  -0.178   1.136  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.377  -0.113   0.547  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.351   0.092   1.468  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.290   1.426   1.300  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.639   1.461   0.701  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.552   0.331   1.212  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.534   0.459   2.702  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.270  -0.493   3.392  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.864  -0.955   0.832  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.713  -1.021  -0.650  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.982  -0.834  -1.401  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.176  -0.445  -0.569  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.860   0.543   0.535  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.068   0.656   1.404  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.433   1.994   1.638  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.322   0.050   0.711  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.425   0.522  -0.686  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.730   2.010  -0.671  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.518  -0.139  -1.438  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.777  -0.435  -0.813  1.00  0.00           C  
HETATM   24  C20 UNL     1      -9.929   0.189  -1.138  1.00  0.00           C  
HETATM   25  C21 UNL     1     -11.027  -0.324  -0.339  1.00  0.00           C  
HETATM   26  O5  UNL     1     -12.246   0.058  -0.403  1.00  0.00           O  
HETATM   27  O6  UNL     1     -10.529  -1.282   0.488  1.00  0.00           O  
HETATM   28  C22 UNL     1      -9.142  -1.417   0.208  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.839  -1.351  -2.110  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.594  -0.664  -2.627  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.174   0.231  -1.496  1.00  0.00           C  
HETATM   32  O7  UNL     1      -4.583   1.357  -2.008  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.541  -1.087   1.498  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.240  -1.500   0.809  1.00  0.00           C  
HETATM   35  C28 UNL     1       4.759  -1.543   1.024  1.00  0.00           C  
HETATM   36  O8  UNL     1       4.940  -1.564   2.406  1.00  0.00           O  
HETATM   37  C29 UNL     1       5.324  -0.320   0.384  1.00  0.00           C  
HETATM   38  O9  UNL     1       6.701  -0.254   0.370  1.00  0.00           O  
HETATM   39  C30 UNL     1       7.228  -0.197  -0.919  1.00  0.00           C  
HETATM   40  O10 UNL     1       7.915   0.976  -1.027  1.00  0.00           O  
HETATM   41  C31 UNL     1       9.257   0.957  -0.788  1.00  0.00           C  
HETATM   42  C32 UNL     1       9.626   0.867   0.677  1.00  0.00           C  
HETATM   43  O11 UNL     1      11.009   0.849   0.839  1.00  0.00           O  
HETATM   44  C33 UNL     1      10.020  -0.050  -1.595  1.00  0.00           C  
HETATM   45  O12 UNL     1      10.776   0.552  -2.615  1.00  0.00           O  
HETATM   46  C34 UNL     1       9.117  -1.130  -2.157  1.00  0.00           C  
HETATM   47  O13 UNL     1       8.464  -0.599  -3.267  1.00  0.00           O  
HETATM   48  C35 UNL     1       8.062  -1.438  -1.119  1.00  0.00           C  
HETATM   49  O14 UNL     1       7.273  -2.471  -1.622  1.00  0.00           O  
HETATM   50  H1  UNL     1       6.389   2.204   0.902  1.00  0.00           H  
HETATM   51  H2  UNL     1       4.812   3.061   0.894  1.00  0.00           H  
HETATM   52  H3  UNL     1       5.319   2.182  -0.578  1.00  0.00           H  
HETATM   53  H4  UNL     1       4.723   0.861   2.134  1.00  0.00           H  
HETATM   54  H5  UNL     1       2.546  -0.057   2.243  1.00  0.00           H  
HETATM   55  H6  UNL     1       0.887   0.136   2.466  1.00  0.00           H  
HETATM   56  H7  UNL     1      -0.253   2.033   2.254  1.00  0.00           H  
HETATM   57  H8  UNL     1       0.382   2.025   0.612  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.152   2.404   1.054  1.00  0.00           H  
HETATM   59  H10 UNL     1      -1.653   1.521  -0.406  1.00  0.00           H  
HETATM   60  H11 UNL     1      -1.483   0.338   3.069  1.00  0.00           H  
HETATM   61  H12 UNL     1      -2.806   1.496   3.040  1.00  0.00           H  
HETATM   62  H13 UNL     1      -3.019  -0.409   4.343  1.00  0.00           H  
HETATM   63  H14 UNL     1      -2.475  -1.833   1.138  1.00  0.00           H  
HETATM   64  H15 UNL     1      -1.226  -2.019  -0.867  1.00  0.00           H  
HETATM   65  H16 UNL     1      -0.971  -0.282  -1.058  1.00  0.00           H  
HETATM   66  H17 UNL     1      -2.907  -0.114  -2.240  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.237  -1.834  -1.862  1.00  0.00           H  
HETATM   68  H19 UNL     1      -4.558  -1.364  -0.100  1.00  0.00           H  
HETATM   69  H20 UNL     1      -3.829   1.551  -0.018  1.00  0.00           H  
HETATM   70  H21 UNL     1      -5.054   0.174   2.367  1.00  0.00           H  
HETATM   71  H22 UNL     1      -5.853   2.108   2.515  1.00  0.00           H  
HETATM   72  H23 UNL     1      -7.187   0.452   1.273  1.00  0.00           H  
HETATM   73  H24 UNL     1      -6.304  -1.047   0.851  1.00  0.00           H  
HETATM   74  H25 UNL     1      -5.862   2.655  -0.586  1.00  0.00           H  
HETATM   75  H26 UNL     1      -7.379   2.187   0.218  1.00  0.00           H  
HETATM   76  H27 UNL     1      -7.325   2.312  -1.557  1.00  0.00           H  
HETATM   77  H28 UNL     1      -7.675   0.545  -2.367  1.00  0.00           H  
HETATM   78  H29 UNL     1     -10.043   0.967  -1.885  1.00  0.00           H  
HETATM   79  H30 UNL     1      -8.557  -1.420   1.129  1.00  0.00           H  
HETATM   80  H31 UNL     1      -9.062  -2.441  -0.285  1.00  0.00           H  
HETATM   81  H32 UNL     1      -7.461  -1.613  -2.981  1.00  0.00           H  
HETATM   82  H33 UNL     1      -6.649  -2.159  -1.407  1.00  0.00           H  
HETATM   83  H34 UNL     1      -5.918  -0.003  -3.469  1.00  0.00           H  
HETATM   84  H35 UNL     1      -4.836  -1.334  -3.013  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.194   2.016  -2.401  1.00  0.00           H  
HETATM   86  H37 UNL     1      -0.017  -1.946   0.975  1.00  0.00           H  
HETATM   87  H38 UNL     1      -0.634  -1.487   2.554  1.00  0.00           H  
HETATM   88  H39 UNL     1       3.049  -1.834  -0.217  1.00  0.00           H  
HETATM   89  H40 UNL     1       2.833  -2.245   1.554  1.00  0.00           H  
HETATM   90  H41 UNL     1       5.129  -2.474   0.589  1.00  0.00           H  
HETATM   91  H42 UNL     1       4.319  -0.999   2.890  1.00  0.00           H  
HETATM   92  H43 UNL     1       4.978  -0.311  -0.678  1.00  0.00           H  
HETATM   93  H44 UNL     1       6.352  -0.230  -1.632  1.00  0.00           H  
HETATM   94  H45 UNL     1       9.642   1.971  -1.115  1.00  0.00           H  
HETATM   95  H46 UNL     1       9.112   0.043   1.212  1.00  0.00           H  
HETATM   96  H47 UNL     1       9.291   1.797   1.228  1.00  0.00           H  
HETATM   97  H48 UNL     1      11.263  -0.033   1.229  1.00  0.00           H  
HETATM   98  H49 UNL     1      10.747  -0.552  -0.925  1.00  0.00           H  
HETATM   99  H50 UNL     1      11.096   1.447  -2.344  1.00  0.00           H  
HETATM  100  H51 UNL     1       9.655  -2.027  -2.457  1.00  0.00           H  
HETATM  101  H52 UNL     1       8.370   0.373  -3.235  1.00  0.00           H  
HETATM  102  H53 UNL     1       8.484  -1.801  -0.177  1.00  0.00           H  
HETATM  103  H54 UNL     1       7.517  -2.714  -2.559  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   37   53
CONECT    3    4
CONECT    4    5   34   54
CONECT    5    6
CONECT    6    7   33   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   12   16
CONECT   10   11   60   61
CONECT   11   62
CONECT   12   13   33   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   31   68
CONECT   16   17   69
CONECT   17   18   19   70
CONECT   18   71
CONECT   19   20   72   73
CONECT   20   21   22   31
CONECT   21   74   75   76
CONECT   22   23   29   77
CONECT   23   24   24   28
CONECT   24   25   78
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   79   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   32
CONECT   32   85
CONECT   33   86   87
CONECT   34   35   88   89
CONECT   35   36   37   90
CONECT   36   91
CONECT   37   38   92
CONECT   38   39
CONECT   39   40   48   93
CONECT   40   41
CONECT   41   42   44   94
CONECT   42   43   95   96
CONECT   43   97
CONECT   44   45   46   98
CONECT   45   99
CONECT   46   47   48  100
CONECT   47  101
CONECT   48   49  102
CONECT   49  103
END

HMDB0033085
     RDKit          3D
Corchorusoside D
103109  0  0  0  0  0  0  0  0999 V2000
    5.3251    2.1609    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.8852    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.9040    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.1779    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.1128    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.0922    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.4260    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.4606    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.3308    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    0.4594    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.4927    3.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.9552    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.0206   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.8344   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.4454   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.5427    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    0.6564    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    1.9936    1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3222    0.0501    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252    0.5223   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304    2.0098   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5182   -0.1388   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766   -0.4348   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286    0.1895   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0274   -0.3243   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2459    0.0584   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   -1.2818    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421   -1.4168    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -1.3513   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -0.6643   -2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    0.2314   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.3569   -2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.0874    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.5001    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -1.5431    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -1.5640    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -0.3196    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009   -0.2536    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -0.1969   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148    0.9755   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2568    0.9568   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6257    0.8666    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0091    0.8492    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198   -0.0504   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757    0.5519   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -1.1297   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.5994   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -1.4383   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -2.4708   -1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    2.2037    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    3.0609    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    2.1819   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.8612    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.0568    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    0.1360    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    2.0328    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    2.0246    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.4041    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.5210   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.3379    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.4964    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -0.4089    4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8328    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.0191   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -0.2820   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.1135   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -1.8344   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -1.3642   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    1.5508   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    0.1741    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    2.1078    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    0.4517    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -1.0467    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    2.6546   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795    2.1867    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252    2.3117   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6750    0.5446   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0435    0.9671   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -1.4200    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0615   -2.4415   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -1.6128   -2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -2.1592   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -0.0028   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -1.3341   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    2.0160   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.9463    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.4875    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.8338   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -2.2447    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295   -2.4738    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.9985    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -0.3115   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524   -0.2302   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    1.9712   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122    0.0428    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    1.7972    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2629   -0.0329    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472   -0.5524   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    1.4468   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552   -2.0274   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    0.3728   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835   -1.8006   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -2.7140   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37  2  1  0
 48 39  1  0
 33  6  1  0
 16  9  1  0
 31 20  1  0
 31 15  1  0
 28 23  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 39 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 46100  1  0
 47101  1  0
 48102  1  0
 49103  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₄

Average Molecular Weight

698.7949

Monoisotopic Molecular Weight

698.351356436

IUPAC Name

4-{11,17-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

210637-18-6

SMILES

CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C35H54O14/c1-16-31(49-32-30(43)29(42)28(41)24(13-36)48-32)22(38)11-26(46-16)47-19-5-7-34(15-37)18(10-19)3-4-21-27(34)23(39)12-33(2)20(6-8-35(21,33)44)17-9-25(40)45-14-17/h9,16,18-24,26-32,36-39,41-44H,3-8,10-15H2,1-2H3

InChI Key

JDZAOLKPOCCARR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033085)

Biofluid or Excreta

Urine (HMDB: HMDB0033085)

Tissue substructure

Hepatic tissue (HMDB: HMDB0033085)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033085)

Source

Endogenous

Endogenous (HMDB: HMDB0033085)

Plant

Plant (HMDB: HMDB0033085)

Animal

Animal (HMDB: HMDB0033085)

Exogenous

Food

Food (HMDB: HMDB0033085)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033085)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033085)

Cellular process

Cell signaling (HMDB: HMDB0033085)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033085)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033085)

Nutrient

Nutrient (HMDB: HMDB0033085)

Molecular messenger

Signaling molecule (HMDB: HMDB0033085)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033085)

Emulsifier (HMDB: HMDB0033085)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	168.78 m³·mol⁻¹	ChemAxon
Polarizability	73.83 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	255.725	31661259
DarkChem	[M-H]-	244.548	31661259
DeepCCS	[M-2H]-	272.565	30932474
DeepCCS	[M+Na]+	247.261	30932474
AllCCS	[M+H]+	253.5	32859911
AllCCS	[M+H-H2O]+	253.2	32859911
AllCCS	[M+NH4]+	253.7	32859911
AllCCS	[M+Na]+	253.7	32859911
AllCCS	[M-H]-	240.2	32859911
AllCCS	[M+Na-2H]-	244.0	32859911
AllCCS	[M+HCOO]-	248.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corchorusoside D	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1	3904.2	Standard polar	33892256
Corchorusoside D	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1	4964.2	Standard non polar	33892256
Corchorusoside D	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1	6009.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorusoside D GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 10V, Positive-QTOF	splash10-02hi-0003149000-c8023f5cd3803c40e523	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 20V, Positive-QTOF	splash10-00kr-0308494000-f3a624aa1e282c07a28c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 40V, Positive-QTOF	splash10-014i-0309571000-1632491e08ac7a40aeb8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 10V, Negative-QTOF	splash10-002k-0102149000-931e206c3a6b2f7cc16b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 20V, Negative-QTOF	splash10-05q0-1405974000-490d6ee8c7d6d994fbde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 40V, Negative-QTOF	splash10-0a5i-2203900000-5851ed4185d04b2af0fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 10V, Negative-QTOF	splash10-0002-0000009000-2201082c3c80ce03a134	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 20V, Negative-QTOF	splash10-0002-1110039000-cfda93dc21ad734d66d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 40V, Negative-QTOF	splash10-00lr-3501690000-1b937831cb890a9fbd7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 10V, Positive-QTOF	splash10-014r-0001194000-431170910225870cdb46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 20V, Positive-QTOF	splash10-014j-0203394000-ac5c67873fa321f0e4db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorusoside D 40V, Positive-QTOF	splash10-052v-3539242000-98d42aaa22419990ae0d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011080

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85124732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Corchorusoside D (HMDB0033085)

MOL for HMDB0033085 (Corchorusoside D)

3D MOL for HMDB0033085 (Corchorusoside D)

3D SDF for HMDB0033085 (Corchorusoside D)

3D-SDF for HMDB0033085 (Corchorusoside D)

PDB for HMDB0033085 (Corchorusoside D)

3D PDB for HMDB0033085 (Corchorusoside D)

SMILES for HMDB0033085 (Corchorusoside D)

INCHI for HMDB0033085 (Corchorusoside D)

Structure for HMDB0033085 (Corchorusoside D)

3D Structure for HMDB0033085 (Corchorusoside D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra