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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:36:09 UTC

Update Date

2022-03-07 02:53:52 UTC

HMDB ID

HMDB0033828

Secondary Accession Numbers

HMDB33828

Metabolite Identification

Common Name

Desglucocheirotoxol

Description

Desglucocheirotoxol 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 a small amount of articles have been published on Desglucocheirotoxol.

Structure

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


  Mrv0541 02241209102D          

 39 44  0  0  0  0            999 V2000
    1.0548    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -1.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
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  8 16  1  0  0  0  0
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 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0033828
     RDKit          3D
Desglucocheirotoxol
 83 88  0  0  0  0  0  0  0  0999 V2000
   -5.0099   -0.0039    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733    0.7971    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 83  1  0
M  END


  Mrv0541 02241209102D          

 39 44  0  0  0  0            999 V2000
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    0.2875    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9256    1.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -2.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -2.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033828

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O10/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/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3

> <INCHI_KEY>
UQEKVLJMBGSQGS-UHFFFAOYSA-N

> <FORMULA>
C29H44O10

> <MOLECULAR_WEIGHT>
552.6537

> <EXACT_MASS>
552.293447628

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
59.669869684272705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.16943601966666863

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.219086419154232

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632227005025

> <JCHEM_PKA_STRONGEST_BASIC>
0.24213160687337176

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
137.7694

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
convallotoxol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033828
     RDKit          3D
Desglucocheirotoxol
 83 88  0  0  0  0  0  0  0  0999 V2000
   -5.0099   -0.0039    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733    0.7971    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    1.7497    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    1.1909   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.6017    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.0260   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    1.6988    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.8322    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.7661   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.2772   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    2.4313   -2.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.4497   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.3031   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.0270   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -0.3956   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.5969   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563   -0.9440   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -0.1500    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    0.3364    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    1.0892    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    1.6782    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    1.0452    2.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    0.2471    1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -2.3067    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6406   -1.3880    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.4597   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -1.1708   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.1623   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    0.1304   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453    0.2553   -2.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557    0.2439   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2777   -0.6962   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469   -0.1281    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7811   -1.4570    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5433    0.7657    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    2.3653   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.1334   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1029    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7650   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.2820   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.8003   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -1.4608   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -1.2684   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693    0.2119   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -0.6933    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.7552    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -2.2850    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -3.1260    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -3.2111    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.9715   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.3949    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -1.5854   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.1282    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -2.6770    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -2.3951   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -1.0989    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -1.9676   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.0233   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.1236   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.8958   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    1.1302   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171    1.2805   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629   -0.4037   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1895   -0.0647    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4465   -1.9856    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 39 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.969   2.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.537   3.044   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.716   1.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.359   0.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.881   0.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.060   2.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.582   2.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.656   1.701   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.806  -2.417   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.612  -1.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.955  -0.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.044  -1.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.029  -3.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.462  -2.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.551  -0.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.477   0.179   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.089   0.716   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.715   5.999   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.461   5.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.939   5.551   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.044   4.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.432   4.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.537   5.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.985   5.014   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.985   3.402   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.239   4.387   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.029   3.044   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.461   3.492   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.715  -3.492   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.507  -3.492   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.612  -3.044   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.612  -2.059   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.507  -4.477   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.612  -5.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.612  -5.999   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.089  -5.014   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.806  -4.477   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.806  -3.492   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.089  -3.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7   16                                                       
CONECT    9   10                                                            
CONECT   10    9   11                                                       
CONECT   11    5   10   12   16                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16    8   11   15   17                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22    2   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    2    6   24   26                                             
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   19   27                                                       
CONECT   29   14   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   31   37   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0033828
HETATM    1  C1  UNL     1      -5.010  -0.004   2.352  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.173   0.797   1.811  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.773   1.750   0.884  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.143   1.191  -0.226  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.996   0.602   0.157  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.830   1.026  -0.442  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.886   1.699   0.504  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.498   1.832   0.021  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.063   0.766  -0.842  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.046   1.277  -2.289  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.789   2.431  -2.451  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.458   0.450  -0.358  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.507   1.303  -1.017  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.841   1.027  -0.285  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.153  -0.396  -0.590  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.008  -0.597  -2.077  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.456  -0.944  -0.197  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.393  -0.150   0.564  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.549   0.336   0.114  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.243   1.089   1.142  1.00  0.00           C  
HETATM   21  O4  UNL     1       9.343   1.678   1.071  1.00  0.00           O  
HETATM   22  O5  UNL     1       7.448   1.045   2.271  1.00  0.00           O  
HETATM   23  C18 UNL     1       6.302   0.247   1.979  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.169  -2.307   0.452  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.694  -2.570   0.110  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.154  -1.192   0.211  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.185  -0.726   1.521  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.755  -1.012  -0.299  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.767  -1.608   0.689  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.641  -1.388   0.275  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.827  -0.460  -0.875  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.423  -1.171  -2.040  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.260  -0.162  -1.137  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.074   0.130  -0.832  1.00  0.00           C  
HETATM   35  O8  UNL     1      -6.145   0.255  -2.213  1.00  0.00           O  
HETATM   36  C28 UNL     1      -7.456   0.244  -0.193  1.00  0.00           C  
HETATM   37  O9  UNL     1      -8.278  -0.696  -0.771  1.00  0.00           O  
HETATM   38  C29 UNL     1      -7.247  -0.128   1.282  1.00  0.00           C  
HETATM   39  O10 UNL     1      -6.781  -1.457   1.272  1.00  0.00           O  
HETATM   40  H1  UNL     1      -4.822  -0.917   1.727  1.00  0.00           H  
HETATM   41  H2  UNL     1      -4.113   0.602   2.508  1.00  0.00           H  
HETATM   42  H3  UNL     1      -5.314  -0.402   3.355  1.00  0.00           H  
HETATM   43  H4  UNL     1      -6.632   1.353   2.657  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.069   1.978  -0.991  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.147   1.832  -1.173  1.00  0.00           H  
HETATM   46  H7  UNL     1      -1.957   1.177   1.491  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.266   2.732   0.699  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.314   2.822  -0.496  1.00  0.00           H  
HETATM   49  H10 UNL     1       0.156   1.921   0.938  1.00  0.00           H  
HETATM   50  H11 UNL     1      -0.998   1.423  -2.634  1.00  0.00           H  
HETATM   51  H12 UNL     1       0.482   0.521  -2.975  1.00  0.00           H  
HETATM   52  H13 UNL     1       1.186   2.517  -3.352  1.00  0.00           H  
HETATM   53  H14 UNL     1       1.543   0.766   0.738  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.296   2.365  -0.752  1.00  0.00           H  
HETATM   55  H16 UNL     1       2.683   1.133  -2.067  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.611   1.103   0.823  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.557   1.765  -0.630  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.442   0.282  -2.585  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.027  -0.800  -2.458  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.659  -1.461  -2.412  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.036  -1.268  -1.147  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.969   0.212  -0.898  1.00  0.00           H  
HETATM   63  H24 UNL     1       6.350  -0.693   2.614  1.00  0.00           H  
HETATM   64  H25 UNL     1       5.378   0.755   2.237  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.340  -2.285   1.538  1.00  0.00           H  
HETATM   66  H27 UNL     1       5.740  -3.126   0.018  1.00  0.00           H  
HETATM   67  H28 UNL     1       3.217  -3.211   0.882  1.00  0.00           H  
HETATM   68  H29 UNL     1       3.605  -2.971  -0.905  1.00  0.00           H  
HETATM   69  H30 UNL     1       2.958  -1.395   2.183  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.669  -1.585  -1.209  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.972  -1.128   1.688  1.00  0.00           H  
HETATM   72  H33 UNL     1       1.053  -2.677   0.813  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.047  -2.395  -0.040  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.318  -1.099   1.133  1.00  0.00           H  
HETATM   75  H36 UNL     1      -0.956  -1.968  -2.181  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.476  -0.023  -2.240  1.00  0.00           H  
HETATM   77  H38 UNL     1      -2.814  -1.124  -0.909  1.00  0.00           H  
HETATM   78  H39 UNL     1      -5.715  -0.896  -0.616  1.00  0.00           H  
HETATM   79  H40 UNL     1      -5.838   1.130  -2.527  1.00  0.00           H  
HETATM   80  H41 UNL     1      -7.817   1.280  -0.255  1.00  0.00           H  
HETATM   81  H42 UNL     1      -8.563  -0.404  -1.669  1.00  0.00           H  
HETATM   82  H43 UNL     1      -8.189  -0.065   1.852  1.00  0.00           H  
HETATM   83  H44 UNL     1      -7.447  -1.986   0.751  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   50   51
CONECT   11   52
CONECT   12   13   28   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   17   26
CONECT   16   58   59   60
CONECT   17   18   24   61
CONECT   18   19   19   23
CONECT   19   20   62
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28
CONECT   27   69
CONECT   28   29   70
CONECT   29   30   71   72
CONECT   30   31   73   74
CONECT   31   32   33
CONECT   32   75
CONECT   33   76   77
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   82
CONECT   39   83
END

HMDB0033828
     RDKit          3D
Desglucocheirotoxol
 83 88  0  0  0  0  0  0  0  0999 V2000
   -5.0099   -0.0039    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733    0.7971    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    1.7497    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    1.1909   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.6017    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.0260   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    1.6988    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.8322    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.7661   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.2772   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    2.4313   -2.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.4497   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.3031   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.0270   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -0.3956   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.5969   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563   -0.9440   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -0.1500    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    0.3364    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    1.0892    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    1.6782    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    1.0452    2.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    0.2471    1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -2.3067    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.5699    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -1.1923    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -0.7255    1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -1.0122   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.6080    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -1.3880    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.4597   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -1.1708   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.1623   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    0.1304   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453    0.2553   -2.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557    0.2439   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2777   -0.6962   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469   -0.1281    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7811   -1.4570    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -0.9172    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125    0.6021    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.4023    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321    1.3532    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    1.9779   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.8322   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    1.1773    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    2.7315    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    2.8220   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.9215    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    1.4228   -2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    0.5208   -2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    2.5170   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.7657    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    2.3653   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.1334   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1029    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7650   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.2820   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.8003   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -1.4608   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -1.2684   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693    0.2119   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -0.6933    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.7552    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -2.2850    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -3.1260    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -3.2111    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.9715   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.3949    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -1.5854   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.1282    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -2.6770    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -2.3951   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -1.0989    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -1.9676   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.0233   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.1236   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.8958   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    1.1302   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171    1.2805   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629   -0.4037   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1895   -0.0647    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4465   -1.9856    0.7508 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
 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
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
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 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
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 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Deglucocheirotoxol	HMDB

Chemical Formula

C₂₉H₄₄O₁₀

Average Molecular Weight

552.6537

Monoisotopic Molecular Weight

552.293447628

IUPAC Name

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

Traditional Name

convallotoxol

CAS Registry Number

29336-13-8

SMILES

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

InChI Identifier

InChI=1S/C29H44O10/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/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3

InChI Key

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

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	0.61 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-0.17	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.77 m³·mol⁻¹	ChemAxon
Polarizability	59.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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]+	222.195	31661259
DarkChem	[M-H]-	212.844	31661259
DeepCCS	[M+H]+	220.652	30932474
DeepCCS	[M-H]-	218.256	30932474
DeepCCS	[M-2H]-	251.14	30932474
DeepCCS	[M+Na]+	226.772	30932474
AllCCS	[M+H]+	229.0	32859911
AllCCS	[M+H-H2O]+	227.9	32859911
AllCCS	[M+NH4]+	230.1	32859911
AllCCS	[M+Na]+	230.4	32859911
AllCCS	[M-H]-	219.7	32859911
AllCCS	[M+Na-2H]-	222.0	32859911
AllCCS	[M+HCOO]-	224.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desglucocheirotoxol	CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	3343.4	Standard polar	33892256
Desglucocheirotoxol	CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	4194.5	Standard non polar	33892256
Desglucocheirotoxol	CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	5090.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desglucocheirotoxol,1TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4761.2	Semi standard non polar	33892256
Desglucocheirotoxol,1TMS,isomer #2	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4816.7	Semi standard non polar	33892256
Desglucocheirotoxol,1TMS,isomer #3	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4790.2	Semi standard non polar	33892256
Desglucocheirotoxol,1TMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4796.1	Semi standard non polar	33892256
Desglucocheirotoxol,1TMS,isomer #5	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4822.4	Semi standard non polar	33892256
Desglucocheirotoxol,1TMS,isomer #6	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4826.4	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4712.5	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #10	CC1OC(OC2CCC3(CO)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	4703.7	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #11	CC1OC(OC2CCC3(CO)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	4718.6	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #12	CC1OC(OC2CCC3(CO)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	4743.7	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #13	CC1OC(OC2CCC3(CO)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	4777.7	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #14	CC1OC(OC2CCC3(CO)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	4769.8	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #15	CC1OC(OC2CCC3(CO)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	4781.2	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4713.8	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4685.2	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4692.3	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4721.3	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #6	CC1OC(OC2CCC3(CO)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	4734.0	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #7	CC1OC(OC2CCC3(CO)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	4730.3	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #8	CC1OC(OC2CCC3(CO)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	4737.5	Semi standard non polar	33892256
Desglucocheirotoxol,2TMS,isomer #9	CC1OC(OC2CCC3(CO)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	4766.3	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4596.3	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #10	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4598.1	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #11	CC1OC(OC2CCC3(CO)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	4536.1	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #12	CC1OC(OC2CCC3(CO)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	4543.1	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #13	CC1OC(OC2CCC3(CO)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	4592.4	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #14	CC1OC(OC2CCC3(CO)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	4615.9	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #15	CC1OC(OC2CCC3(CO)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	4611.9	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #16	CC1OC(OC2CCC3(CO)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	4621.3	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #17	CC1OC(OC2CCC3(CO)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	4605.9	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #18	CC1OC(OC2CCC3(CO)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	4604.5	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #19	CC1OC(OC2CCC3(CO)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	4611.1	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4543.2	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #20	CC1OC(OC2CCC3(CO)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	4716.6	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4540.9	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4594.6	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4551.6	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #6	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4553.8	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #7	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4595.3	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4594.0	Semi standard non polar	33892256
Desglucocheirotoxol,3TMS,isomer #9	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4591.9	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4378.2	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #10	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4501.7	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #11	CC1OC(OC2CCC3(CO)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	4400.9	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #12	CC1OC(OC2CCC3(CO)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	4398.8	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #13	CC1OC(OC2CCC3(CO)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	4407.1	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #14	CC1OC(OC2CCC3(CO)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	4513.0	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #15	CC1OC(OC2CCC3(CO)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	4511.1	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4374.5	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4438.3	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4403.4	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4402.8	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #6	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4409.6	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #7	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4415.7	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4417.5	Semi standard non polar	33892256
Desglucocheirotoxol,4TMS,isomer #9	CC1OC(OC2CCC3(CO[Si](C)(C)C)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	4428.1	Semi standard non polar	33892256
Desglucocheirotoxol,1TBDMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4973.8	Semi standard non polar	33892256
Desglucocheirotoxol,1TBDMS,isomer #2	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	5012.7	Semi standard non polar	33892256
Desglucocheirotoxol,1TBDMS,isomer #3	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	4992.5	Semi standard non polar	33892256
Desglucocheirotoxol,1TBDMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5015.5	Semi standard non polar	33892256
Desglucocheirotoxol,1TBDMS,isomer #5	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5038.5	Semi standard non polar	33892256
Desglucocheirotoxol,1TBDMS,isomer #6	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5047.5	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	5130.1	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #10	CC1OC(OC2CCC3(CO)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	5133.0	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #11	CC1OC(OC2CCC3(CO)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	5151.7	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #12	CC1OC(OC2CCC3(CO)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	5175.7	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #13	CC1OC(OC2CCC3(CO)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	5207.6	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #14	CC1OC(OC2CCC3(CO)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	5200.7	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #15	CC1OC(OC2CCC3(CO)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	5216.0	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5135.2	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5104.6	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5119.9	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5143.9	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #6	CC1OC(OC2CCC3(CO)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	5155.2	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #7	CC1OC(OC2CCC3(CO)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	5146.0	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #8	CC1OC(OC2CCC3(CO)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	5157.9	Semi standard non polar	33892256
Desglucocheirotoxol,2TBDMS,isomer #9	CC1OC(OC2CCC3(CO)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	5189.5	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5234.8	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #10	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5217.0	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #11	CC1OC(OC2CCC3(CO)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	5175.2	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #12	CC1OC(OC2CCC3(CO)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	5196.7	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #13	CC1OC(OC2CCC3(CO)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	5243.8	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #14	CC1OC(OC2CCC3(CO)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	5225.3	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #15	CC1OC(OC2CCC3(CO)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	5227.5	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #16	CC1OC(OC2CCC3(CO)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	5243.2	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #17	CC1OC(OC2CCC3(CO)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	5240.1	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #18	CC1OC(OC2CCC3(CO)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	5241.1	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #19	CC1OC(OC2CCC3(CO)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	5256.8	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5163.8	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #20	CC1OC(OC2CCC3(CO)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	5338.9	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5181.4	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5232.8	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5189.0	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #6	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5202.3	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #7	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5247.2	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5207.4	Semi standard non polar	33892256
Desglucocheirotoxol,3TBDMS,isomer #9	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)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	5207.5	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 - Desglucocheirotoxol GC-MS (Non-derivatized) - 70eV, Positive	splash10-023a-2438090000-529061fd34c255811f7b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS ("Desglucocheirotoxol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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 - Desglucocheirotoxol 10V, Positive-QTOF	splash10-000i-0008490000-e40fbdd7e06c72d60284	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Positive-QTOF	splash10-000i-0109110000-2f55eb2ddde9a22c633b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Positive-QTOF	splash10-000i-0229000000-3955b9b15c25bc6d8b8a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Positive-QTOF	splash10-000i-0008490000-e40fbdd7e06c72d60284	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Positive-QTOF	splash10-000i-0109110000-2f55eb2ddde9a22c633b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Positive-QTOF	splash10-000i-0229000000-3955b9b15c25bc6d8b8a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Negative-QTOF	splash10-0zgr-0003390000-305849f80f639f8c1dae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Negative-QTOF	splash10-052r-1109340000-78b22ca75f31fa1ecb82	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Negative-QTOF	splash10-0729-2009200000-c28312cf837e1e39dc2f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Negative-QTOF	splash10-0zgr-0003390000-305849f80f639f8c1dae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Negative-QTOF	splash10-052r-1109340000-78b22ca75f31fa1ecb82	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Negative-QTOF	splash10-0729-2009200000-c28312cf837e1e39dc2f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Positive-QTOF	splash10-0f79-0003190000-3a7cd809bc6639117515	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Positive-QTOF	splash10-0fe0-0129670000-94d21f7ce18b136a414d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Positive-QTOF	splash10-03du-6791700000-7753e0d2d1aea444adee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Negative-QTOF	splash10-0udi-0000190000-4ee476f0d1651e125bfc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Negative-QTOF	splash10-0pbc-7004890000-65734cbae3967f7cee73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Negative-QTOF	splash10-05fu-7008920000-b7aa5fcf59c1aeb72a55	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB012486

KNApSAcK ID

C00055432

Chemspider ID

10444796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309172

PDB ID

Not Available

ChEBI ID

176019

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 Desglucocheirotoxol (HMDB0033828)

MOL for HMDB0033828 (Desglucocheirotoxol)

3D MOL for HMDB0033828 (Desglucocheirotoxol)

3D SDF for HMDB0033828 (Desglucocheirotoxol)

3D-SDF for HMDB0033828 (Desglucocheirotoxol)

PDB for HMDB0033828 (Desglucocheirotoxol)

3D PDB for HMDB0033828 (Desglucocheirotoxol)

SMILES for HMDB0033828 (Desglucocheirotoxol)

INCHI for HMDB0033828 (Desglucocheirotoxol)

Structure for HMDB0033828 (Desglucocheirotoxol)

3D Structure for HMDB0033828 (Desglucocheirotoxol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra