Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:11:12 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034362

Secondary Accession Numbers

HMDB34362

Metabolite Identification

Common Name

Desglucocheirotoxin

Description

Convallatoxin 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. Based on a literature review very few articles have been published on Convallatoxin.

Structure

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


  Mrv0541 05061307452D          

 39 44  0  0  0  0            999 V2000
    3.4813   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 15  1  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  2  1  0  0  0  0
 26  7  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 12  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 14  2  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 13  1  0  0  0  0
 37 21  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 39 17  1  0  0  0  0
 39 25  1  0  0  0  0
M  END

HMDB0034362
     RDKit          3D
Desglucocheirotoxin
 81 86  0  0  0  0  0  0  0  0999 V2000
   -7.4754    2.9007    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    1.6443    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409    1.6993    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.4645    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.5127    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.3098   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.5012   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    1.4972   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.1871    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.0502    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -1.1253    2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.2027   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.2939    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    1.3770   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.1066    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    0.0820    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.1446   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    0.5714   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.1734   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    0.5813   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.1552    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    1.8233    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    1.8879    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -1.2665   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -1.6559   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -1.1489   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.1227    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.0988    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -2.1485   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -2.2438   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.8980   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -0.5278   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.9721   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -0.5997    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -1.7809    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007   -0.8339    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726   -1.7885   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943    0.4530   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8881    0.5489   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5045    2.7521   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330    3.0204   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476    3.8027    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898    1.6600    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    0.2694   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    0.1570   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    1.7382   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    2.3871   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.0056   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.1560    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    0.8256    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.4606   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    2.2657    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.9564    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    1.6698   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    2.1842    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.0931    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -0.7898    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.9901    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    0.8073   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217   -1.1997   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    2.2017    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    2.6441   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -1.2997   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.9766   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -1.1461   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.7437   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -2.9605    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -1.4173    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -1.9029   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -3.1542   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -2.7427    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.9043   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.2852   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.8183   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.3194    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -0.2154    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -2.1173    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8780   -1.1690    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -2.6861    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    0.5330   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2217   -0.0558   -0.9096 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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
M  END


  Mrv0541 05061307452D          

 39 44  0  0  0  0            999 V2000
    3.4813   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 15  1  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  2  1  0  0  0  0
 26  7  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 12  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 14  2  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 13  1  0  0  0  0
 37 21  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 39 17  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034362

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3

> <INCHI_KEY>
HULMNSIAKWANQO-UHFFFAOYSA-N

> <FORMULA>
C29H42O10

> <MOLECULAR_WEIGHT>
550.6378

> <EXACT_MASS>
550.277797564

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
58.8735522575882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.14441148366666606

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218637747584673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632190660242

> <JCHEM_PKA_STRONGEST_BASIC>
0.26897033367503453

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
136.78649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
convallatoxin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034362
     RDKit          3D
Desglucocheirotoxin
 81 86  0  0  0  0  0  0  0  0999 V2000
   -7.4754    2.9007    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    1.6443    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409    1.6993    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.4645    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.5127    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.3098   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.5012   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    1.4972   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.1871    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.0502    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -1.1253    2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.2027   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.2939    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    1.3770   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.1066    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    0.0820    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.1446   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    0.5714   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.1734   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    0.5813   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.1552    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    1.8233    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    1.8879    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -1.2665   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -1.6559   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -1.1489   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.1227    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.0988    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -2.1485   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -2.2438   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.8980   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -0.5278   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.9721   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -0.5997    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -1.7809    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007   -0.8339    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726   -1.7885   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943    0.4530   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8881    0.5489   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5045    2.7521   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330    3.0204   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476    3.8027    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898    1.6600    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    0.2694   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    0.1570   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    1.7382   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    2.3871   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.0056   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.1560    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    0.8256    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.4606   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    2.2657    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.9564    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    1.6698   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    2.1842    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.0931    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -0.7898    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.9901    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    0.8073   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217   -1.1997   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    2.2017    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    2.6441   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -1.2997   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.9766   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -1.1461   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.7437   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -2.9605    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -1.4173    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -1.9029   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -3.1542   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -2.7427    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.9043   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.2852   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.8183   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.3194    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -0.2154    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -2.1173    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8780   -1.1690    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -2.6861    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    0.5330   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2217   -0.0558   -0.9096 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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  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       6.498  -2.714   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.682   5.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.491  -1.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.007  -1.807   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.000  -0.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.477   0.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.961   1.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.685   7.156   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.530  -3.256   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.516  -0.901   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.469   1.996   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.968  -0.088   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   26                                                            
CONECT    3    8   17                                                       
CONECT    4    7   19                                                       
CONECT    5    9   20                                                       
CONECT    6   10   18                                                       
CONECT    7    4   26                                                       
CONECT    8    3   27                                                       
CONECT    9    5   28                                                       
CONECT   10    6   29                                                       
CONECT   11   16   21                                                       
CONECT   12   17   28                                                       
CONECT   13   16   37                                                       
CONECT   14   27   30                                                       
CONECT   15    1   22   38                                                  
CONECT   16   11   13   18                                                  
CONECT   17    3   12   39                                                  
CONECT   18    6   16   26                                                  
CONECT   19    4   20   27                                                  
CONECT   20    5   19   29                                                  
CONECT   21   11   31   37                                                  
CONECT   22   15   23   32                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   38   39                                                  
CONECT   26    2    7   18   29                                             
CONECT   27    8   14   19   28                                             
CONECT   28    9   12   27   35                                             
CONECT   29   10   20   26   36                                             
CONECT   30   14                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   13   21                                                       
CONECT   38   15   25                                                       
CONECT   39   17   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0034362
HETATM    1  C1  UNL     1      -7.475   2.901   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.009   1.644   0.751  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.641   1.699   0.819  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.043   0.464   0.569  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.688   0.513   0.858  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.886   0.310  -0.264  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.045   1.501  -0.557  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.662   1.497  -0.071  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.049   0.187   0.258  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.190  -0.050   1.728  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.223  -1.125   2.255  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.403   0.203  -0.079  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.166   1.294   0.659  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.511   1.377  -0.020  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.299   0.107   0.113  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.975   0.082   1.449  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.350   0.145  -1.002  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.667   0.571  -0.540  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.778  -0.173  -0.572  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.878   0.581  -0.034  1.00  0.00           C  
HETATM   21  O4  UNL     1      10.078   0.155   0.076  1.00  0.00           O  
HETATM   22  O5  UNL     1       8.407   1.823   0.334  1.00  0.00           O  
HETATM   23  C18 UNL     1       7.051   1.888   0.022  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.340  -1.267  -1.570  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.854  -1.656  -1.489  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.522  -1.149  -0.107  1.00  0.00           C  
HETATM   27  O6  UNL     1       4.061  -2.123   0.773  1.00  0.00           O  
HETATM   28  C22 UNL     1       2.070  -1.099   0.176  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.391  -2.149  -0.711  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.083  -2.244  -0.385  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.712  -0.898  -0.544  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.620  -0.528  -1.891  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.141  -0.972  -0.094  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.772  -0.600   1.321  1.00  0.00           C  
HETATM   35  O8  UNL     1      -5.073  -1.781   1.447  1.00  0.00           O  
HETATM   36  C28 UNL     1      -7.101  -0.834   0.625  1.00  0.00           C  
HETATM   37  O9  UNL     1      -6.873  -1.789  -0.383  1.00  0.00           O  
HETATM   38  C29 UNL     1      -7.494   0.453  -0.070  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.888   0.549  -0.196  1.00  0.00           O  
HETATM   40  H1  UNL     1      -8.504   2.752  -0.339  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.833   3.020  -0.897  1.00  0.00           H  
HETATM   42  H3  UNL     1      -7.348   3.803   0.628  1.00  0.00           H  
HETATM   43  H4  UNL     1      -7.490   1.660   1.737  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.152   0.269  -0.517  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.593   0.157  -1.126  1.00  0.00           H  
HETATM   46  H7  UNL     1      -2.082   1.738  -1.663  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.579   2.387  -0.095  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.004   2.006  -0.838  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.542   2.156   0.841  1.00  0.00           H  
HETATM   50  H11 UNL     1      -0.272   0.826   2.392  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.485   0.461  -1.171  1.00  0.00           H  
HETATM   52  H13 UNL     1       1.664   2.266   0.582  1.00  0.00           H  
HETATM   53  H14 UNL     1       2.302   0.956   1.708  1.00  0.00           H  
HETATM   54  H15 UNL     1       3.362   1.670  -1.088  1.00  0.00           H  
HETATM   55  H16 UNL     1       4.072   2.184   0.493  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.069  -0.093   1.400  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.579  -0.790   2.036  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.736   0.990   2.008  1.00  0.00           H  
HETATM   59  H20 UNL     1       5.005   0.807  -1.837  1.00  0.00           H  
HETATM   60  H21 UNL     1       7.822  -1.200  -0.955  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.434   2.202   0.877  1.00  0.00           H  
HETATM   62  H23 UNL     1       6.944   2.644  -0.818  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.620  -1.300  -2.637  1.00  0.00           H  
HETATM   64  H25 UNL     1       5.952  -1.977  -1.016  1.00  0.00           H  
HETATM   65  H26 UNL     1       3.311  -1.146  -2.284  1.00  0.00           H  
HETATM   66  H27 UNL     1       3.804  -2.744  -1.485  1.00  0.00           H  
HETATM   67  H28 UNL     1       3.525  -2.960   0.728  1.00  0.00           H  
HETATM   68  H29 UNL     1       1.851  -1.417   1.224  1.00  0.00           H  
HETATM   69  H30 UNL     1       1.485  -1.903  -1.781  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.831  -3.154  -0.542  1.00  0.00           H  
HETATM   71  H32 UNL     1      -0.292  -2.743   0.570  1.00  0.00           H  
HETATM   72  H33 UNL     1      -0.527  -2.904  -1.178  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.037  -1.285  -2.400  1.00  0.00           H  
HETATM   74  H35 UNL     1      -2.608  -1.818  -0.680  1.00  0.00           H  
HETATM   75  H36 UNL     1      -2.155  -1.319   0.957  1.00  0.00           H  
HETATM   76  H37 UNL     1      -6.025  -0.215   2.340  1.00  0.00           H  
HETATM   77  H38 UNL     1      -4.876  -2.117   0.533  1.00  0.00           H  
HETATM   78  H39 UNL     1      -7.878  -1.169   1.342  1.00  0.00           H  
HETATM   79  H40 UNL     1      -6.878  -2.686   0.020  1.00  0.00           H  
HETATM   80  H41 UNL     1      -7.090   0.533  -1.093  1.00  0.00           H  
HETATM   81  H42 UNL     1      -9.222  -0.056  -0.910  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   38   43
CONECT    3    4
CONECT    4    5   34   44
CONECT    5    6
CONECT    6    7   33   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   12   31
CONECT   10   11   11   50
CONECT   12   13   28   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   17   26
CONECT   16   56   57   58
CONECT   17   18   24   59
CONECT   18   19   19   23
CONECT   19   20   60
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   61   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   28
CONECT   27   67
CONECT   28   29   68
CONECT   29   30   69   70
CONECT   30   31   71   72
CONECT   31   32   33
CONECT   32   73
CONECT   33   74   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
END

HMDB0034362
     RDKit          3D
Desglucocheirotoxin
 81 86  0  0  0  0  0  0  0  0999 V2000
   -7.4754    2.9007    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    1.6443    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409    1.6993    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.4645    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.5127    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.3098   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.5012   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    1.4972   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.1871    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.0502    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -1.1253    2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.2027   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.2939    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    1.3770   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.1066    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    0.0820    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.1446   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    0.5714   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.1734   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    0.5813   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.1552    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    1.8233    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    1.8879    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -1.2665   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -1.6559   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -1.1489   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.1227    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.0988    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -2.1485   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -2.2438   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.8980   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -0.5278   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.9721   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -0.5997    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -1.7809    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007   -0.8339    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726   -1.7885   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943    0.4530   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8881    0.5489   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5045    2.7521   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330    3.0204   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476    3.8027    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898    1.6600    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    0.2694   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    0.1570   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    1.7382   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    2.3871   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.0056   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.1560    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    0.8256    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.4606   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    2.2657    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.9564    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    1.6698   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    2.1842    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.0931    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -0.7898    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    0.9901    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    0.8073   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217   -1.1997   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    2.2017    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    2.6441   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -1.2997   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.9766   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -1.1461   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.7437   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -2.9605    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -1.4173    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -1.9029   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -3.1542   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -2.7427    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.9043   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.2852   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.8183   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.3194    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -0.2154    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -2.1173    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8780   -1.1690    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -2.6861    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    0.5330   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2217   -0.0558   -0.9096 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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cheirotoxin, degluco- (7ci)	HMDB
degluco-Cheirotoxin	HMDB
Deglucocheirotoxin	HMDB
Strophalloside	HMDB, MeSH
Strophanthidin 6-deoxyglucoside	HMDB
Convallatoxin	MeSH, HMDB
Corglycon	MeSH, HMDB
Corglycone	MeSH, HMDB
Korglycon	MeSH, HMDB
Strophanthidin-alpha-L-rhamnoside	MeSH, HMDB

Chemical Formula

C₂₉H₄₂O₁₀

Average Molecular Weight

550.6378

Monoisotopic Molecular Weight

550.277797564

IUPAC Name

7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

convallatoxin

CAS Registry Number

5822-57-1

SMILES

CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3

InChI Key

HULMNSIAKWANQO-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

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-oxosteroid
14-hydroxysteroid
Oxosteroid
5-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Monosaccharide
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 189 °C	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	0.52 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.14	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.79 m³·mol⁻¹	ChemAxon
Polarizability	58.87 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.275	31661259
DarkChem	[M-H]-	214.41	31661259
DeepCCS	[M+H]+	221.544	30932474
DeepCCS	[M-H]-	219.148	30932474
DeepCCS	[M-2H]-	252.032	30932474
DeepCCS	[M+Na]+	227.456	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	229.4	32859911
AllCCS	[M+Na]+	229.7	32859911
AllCCS	[M-H]-	219.0	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	223.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desglucocheirotoxin	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	3501.6	Standard polar	33892256
Desglucocheirotoxin	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	4071.8	Standard non polar	33892256
Desglucocheirotoxin	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	4974.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desglucocheirotoxin,1TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4796.6	Semi standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4241.3	Standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4767.9	Semi standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4255.6	Standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4758.1	Semi standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4256.1	Standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4786.6	Semi standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4260.5	Standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4800.1	Semi standard non polar	33892256
Desglucocheirotoxin,1TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4246.1	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4719.9	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4239.8	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4725.6	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4270.7	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4688.2	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4249.3	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4702.4	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4258.7	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4735.8	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4244.8	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4676.6	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4264.0	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4688.2	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4271.6	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4714.9	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4259.1	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4719.2	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4261.1	Standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4711.8	Semi standard non polar	33892256
Desglucocheirotoxin,2TMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4295.0	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4528.1	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4234.7	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4659.5	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4277.3	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4528.0	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4241.6	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4584.9	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4232.9	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4580.6	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4246.3	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4578.3	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4277.8	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4587.8	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4249.7	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4577.3	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4258.5	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4574.7	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4292.6	Standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4586.9	Semi standard non polar	33892256
Desglucocheirotoxin,3TMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4264.1	Standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4377.5	Semi standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4207.6	Standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4380.2	Semi standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4241.5	Standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4390.4	Semi standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4211.8	Standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4468.7	Semi standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4244.9	Standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4498.1	Semi standard non polar	33892256
Desglucocheirotoxin,4TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4266.3	Standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4994.3	Semi standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4509.8	Standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	4976.9	Semi standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	4512.4	Standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4985.9	Semi standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4537.7	Standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5012.8	Semi standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4542.6	Standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5028.0	Semi standard non polar	33892256
Desglucocheirotoxin,1TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4528.6	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5138.6	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	4688.3	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5174.9	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4750.7	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5126.7	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4725.3	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5138.0	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4725.9	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5167.1	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4717.2	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5111.7	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4724.9	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5128.7	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4724.0	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5153.8	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4715.0	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5170.4	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4744.4	Standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5158.4	Semi standard non polar	33892256
Desglucocheirotoxin,2TBDMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4779.3	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5181.7	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4858.4	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5290.4	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #10	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4928.8	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5205.8	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4854.4	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5244.2	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4850.3	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5205.9	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4876.7	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5209.8	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4910.4	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5224.7	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4881.5	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5217.4	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #7	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4879.1	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5223.1	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #8	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4915.5	Standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5234.6	Semi standard non polar	33892256
Desglucocheirotoxin,3TBDMS,isomer #9	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4886.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05is-5527190000-17cf57b3ba46d35054e1	2017-09-01	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 - Desglucocheirotoxin 10V, Positive-QTOF	splash10-00m0-0008590000-f8505fd69c72104afdad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Positive-QTOF	splash10-000i-0109210000-f61ac4cc97883f6d222f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Positive-QTOF	splash10-000i-1239000000-4f471394e3042414140b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 10V, Positive-QTOF	splash10-00m0-0008590000-f8505fd69c72104afdad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Positive-QTOF	splash10-000i-0109210000-f61ac4cc97883f6d222f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Positive-QTOF	splash10-000i-1239000000-4f471394e3042414140b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 10V, Positive-QTOF	splash10-00m0-0008590000-f8505fd69c72104afdad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Positive-QTOF	splash10-000i-0109210000-f61ac4cc97883f6d222f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Positive-QTOF	splash10-000i-1239000000-4f471394e3042414140b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 10V, Negative-QTOF	splash10-000b-1004390000-4858d16c5206852d7ce6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Negative-QTOF	splash10-0f79-1109430000-808d4f058dfaccdc6cc2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Negative-QTOF	splash10-0ab9-2009200000-99575e446ccb0496547c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 10V, Negative-QTOF	splash10-000b-1004390000-4858d16c5206852d7ce6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Negative-QTOF	splash10-0f79-1109430000-808d4f058dfaccdc6cc2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Negative-QTOF	splash10-0ab9-2009200000-99575e446ccb0496547c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 10V, Negative-QTOF	splash10-000b-1004390000-4858d16c5206852d7ce6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Negative-QTOF	splash10-0f79-1109430000-808d4f058dfaccdc6cc2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Negative-QTOF	splash10-0ab9-2009200000-99575e446ccb0496547c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 10V, Positive-QTOF	splash10-0zgi-0002090000-bdb28e8c75d50985582b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Positive-QTOF	splash10-0aor-0007790000-32f61d920c396e790444	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Positive-QTOF	splash10-03dl-2793200000-8ca8b9fe7bc156a42315	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 10V, Negative-QTOF	splash10-0002-0000190000-ff217d8f1e703ac8f2b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 20V, Negative-QTOF	splash10-0udm-6004790000-b5f4f98413b04a58a829	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxin 40V, Negative-QTOF	splash10-0kor-6108910000-700183223e81089cd4c0	2021-09-22	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

FDB012731

KNApSAcK ID

C00003612

Chemspider ID

2759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Convallatoxin

METLIN ID

Not Available

PubChem Compound

2862

PDB ID

Not Available

ChEBI ID

169635

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 Desglucocheirotoxin (HMDB0034362)

MOL for HMDB0034362 (Desglucocheirotoxin)

3D MOL for HMDB0034362 (Desglucocheirotoxin)

3D SDF for HMDB0034362 (Desglucocheirotoxin)

3D-SDF for HMDB0034362 (Desglucocheirotoxin)

PDB for HMDB0034362 (Desglucocheirotoxin)

3D PDB for HMDB0034362 (Desglucocheirotoxin)

SMILES for HMDB0034362 (Desglucocheirotoxin)

INCHI for HMDB0034362 (Desglucocheirotoxin)

Structure for HMDB0034362 (Desglucocheirotoxin)

3D Structure for HMDB0034362 (Desglucocheirotoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra