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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:59:23 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034194

Secondary Accession Numbers

HMDB34194

Metabolite Identification

Common Name

Jurubine

Description

Jurubine belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Jurubine is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05061307382D          

 42 47  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5610   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
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 12  7  1  0  0  0  0
 17  1  1  0  0  0  0
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 42 24  1  0  0  0  0
 42 33  1  0  0  0  0
M  END

HMDB0034194
     RDKit          3D
Jurubine
 99104  0  0  0  0  0  0  0  0999 V2000
    4.0468    2.4566    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    1.0380    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1046    0.7169   -3.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.7300   -1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307382D          

 42 47  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034194

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3

> <INCHI_KEY>
YEWUMIMAJWFDQG-UHFFFAOYSA-N

> <FORMULA>
C33H57NO8

> <MOLECULAR_WEIGHT>
595.8076

> <EXACT_MASS>
595.408417805

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82713623214644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.1028741928893186

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.351732502902035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70644324216945

> <JCHEM_PKA_STRONGEST_BASIC>
10.421260782919962

> <JCHEM_POLAR_SURFACE_AREA>
154.85999999999999

> <JCHEM_REFRACTIVITY>
156.99680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034194
     RDKit          3D
Jurubine
 99104  0  0  0  0  0  0  0  0999 V2000
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 15 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 32 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  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       0.148  -2.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.160   2.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.148   1.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.412   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.472  -2.957   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.942  -2.788   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.815  -2.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.209   0.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.617   1.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.678   0.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.086   1.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.824  -0.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.915  -1.886   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.642  -2.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.563 -10.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.469  -4.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.477  -3.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.312   0.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.385  -1.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.827  -0.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.323  -1.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.235  -0.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.793  -1.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.313  -1.454   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.225  -9.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.642   0.050   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.105 -10.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.443  -9.421   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.452  -7.881   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.122  -7.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.766  -0.306   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.174   0.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.162  -0.196   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      17.358  -0.815   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      -2.571 -11.708   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.096 -11.724   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.772 -10.199   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.789  -7.119   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.264   1.055   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.131  -5.564   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.216  -7.866   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.781  -1.607   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5    6   19                                                       
CONECT    6    5   21                                                       
CONECT    7   12   17                                                       
CONECT    8   10   20                                                       
CONECT    9   11   22                                                       
CONECT   10    8   31                                                       
CONECT   11    9   32                                                       
CONECT   12    7   33                                                       
CONECT   13   19   20                                                       
CONECT   14   23   24                                                       
CONECT   15   25   35                                                       
CONECT   16   17   40                                                       
CONECT   17    1    7   16                                                  
CONECT   18    2   26   33                                                  
CONECT   19    5   13   31                                                  
CONECT   20    8   13   34                                                  
CONECT   21    6   22   23                                                  
CONECT   22    9   21   31                                                  
CONECT   23   14   21   32                                                  
CONECT   24   14   26   42                                                  
CONECT   25   15   27   41                                                  
CONECT   26   18   24   32                                                  
CONECT   27   25   28   36                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   40   41                                                  
CONECT   31    3   10   19   22                                             
CONECT   32    4   11   23   26                                             
CONECT   33   12   18   39   42                                             
CONECT   34   20                                                            
CONECT   35   15                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   33                                                            
CONECT   40   16   30                                                       
CONECT   41   25   30                                                       
CONECT   42   24   33                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0034194
HETATM    1  C1  UNL     1       4.047   2.457   0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.661   1.038   0.802  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.284   0.687   0.282  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.229   0.829  -1.189  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.955   0.526  -1.848  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.105   0.717  -3.230  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.445  -0.730  -1.646  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.840  -0.719  -2.161  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.841  -1.256  -1.123  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.107  -0.599  -1.628  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.312  -0.836  -0.794  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.055  -1.731   0.385  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.372  -1.112   1.713  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.806  -0.645   1.721  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.681  -1.849   1.985  1.00  0.00           C  
HETATM   16  C14 UNL     1      -8.142  -1.564   1.912  1.00  0.00           C  
HETATM   17  N1  UNL     1      -8.674  -0.913   3.071  1.00  0.00           N  
HETATM   18  C15 UNL     1      -8.449  -0.845   0.628  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.236  -0.744  -0.274  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.205   0.084   0.494  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.924   1.379   0.876  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.077   0.418  -0.443  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.244   1.561   0.004  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.807   1.503  -0.413  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.663   0.842  -1.732  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.499   1.595  -2.762  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.291   0.724  -2.260  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.211   1.408  -1.434  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.059   2.810  -1.960  1.00  0.00           C  
HETATM   30  C27 UNL     1       4.706   0.061   0.319  1.00  0.00           C  
HETATM   31  O3  UNL     1       5.944   0.293   0.893  1.00  0.00           O  
HETATM   32  C28 UNL     1       6.909  -0.605   0.447  1.00  0.00           C  
HETATM   33  O4  UNL     1       7.434  -1.395   1.443  1.00  0.00           O  
HETATM   34  C29 UNL     1       8.677  -1.037   1.883  1.00  0.00           C  
HETATM   35  C30 UNL     1       9.093  -2.061   2.944  1.00  0.00           C  
HETATM   36  O5  UNL     1      10.359  -1.711   3.403  1.00  0.00           O  
HETATM   37  C31 UNL     1       9.748  -1.055   0.830  1.00  0.00           C  
HETATM   38  O6  UNL     1      10.457  -2.250   0.781  1.00  0.00           O  
HETATM   39  C32 UNL     1       9.188  -0.800  -0.552  1.00  0.00           C  
HETATM   40  O7  UNL     1       8.810  -1.996  -1.171  1.00  0.00           O  
HETATM   41  C33 UNL     1       7.978   0.092  -0.372  1.00  0.00           C  
HETATM   42  O8  UNL     1       7.504   0.420  -1.636  1.00  0.00           O  
HETATM   43  H1  UNL     1       4.575   2.464  -0.492  1.00  0.00           H  
HETATM   44  H2  UNL     1       3.180   3.133   0.379  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.733   2.891   1.245  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.616   0.947   1.907  1.00  0.00           H  
HETATM   47  H5  UNL     1       1.539   1.239   0.849  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.135  -0.402   0.538  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.011   0.174  -1.635  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.513   1.886  -1.444  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.699   0.014  -3.560  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.958  -1.275  -3.093  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.829  -2.340  -1.211  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.491  -0.847  -0.158  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.217  -0.953  -2.696  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.032  -1.422  -1.451  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.990  -2.083   0.444  1.00  0.00           H  
HETATM   58  H16 UNL     1      -4.642  -2.697   0.349  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.649  -0.376   2.059  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.318  -1.958   2.463  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.908   0.015   2.632  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.361  -2.260   2.968  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.470  -2.674   1.250  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.660  -2.565   1.840  1.00  0.00           H  
HETATM   65  H23 UNL     1      -9.199  -0.045   2.779  1.00  0.00           H  
HETATM   66  H24 UNL     1      -9.351  -1.526   3.616  1.00  0.00           H  
HETATM   67  H25 UNL     1      -8.822   0.157   0.847  1.00  0.00           H  
HETATM   68  H26 UNL     1      -9.248  -1.356   0.031  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.838  -1.737  -0.545  1.00  0.00           H  
HETATM   70  H28 UNL     1      -7.536  -0.135  -1.152  1.00  0.00           H  
HETATM   71  H29 UNL     1      -7.649   1.621   0.045  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.433   1.292   1.854  1.00  0.00           H  
HETATM   73  H31 UNL     1      -6.236   2.239   0.918  1.00  0.00           H  
HETATM   74  H32 UNL     1      -5.587   0.747  -1.399  1.00  0.00           H  
HETATM   75  H33 UNL     1      -4.652   2.536  -0.401  1.00  0.00           H  
HETATM   76  H34 UNL     1      -4.270   1.734   1.120  1.00  0.00           H  
HETATM   77  H35 UNL     1      -2.397   2.539  -0.494  1.00  0.00           H  
HETATM   78  H36 UNL     1      -2.249   1.000   0.394  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.046   2.443  -2.341  1.00  0.00           H  
HETATM   80  H38 UNL     1      -4.154   0.871  -3.318  1.00  0.00           H  
HETATM   81  H39 UNL     1      -2.843   2.033  -3.571  1.00  0.00           H  
HETATM   82  H40 UNL     1      -1.153   1.040  -3.312  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.394   1.369  -0.361  1.00  0.00           H  
HETATM   84  H42 UNL     1      -0.841   3.059  -2.711  1.00  0.00           H  
HETATM   85  H43 UNL     1      -0.155   3.575  -1.158  1.00  0.00           H  
HETATM   86  H44 UNL     1       0.939   2.944  -2.398  1.00  0.00           H  
HETATM   87  H45 UNL     1       4.855   0.095  -0.778  1.00  0.00           H  
HETATM   88  H46 UNL     1       4.400  -0.973   0.573  1.00  0.00           H  
HETATM   89  H47 UNL     1       6.387  -1.286  -0.274  1.00  0.00           H  
HETATM   90  H48 UNL     1       8.631  -0.056   2.425  1.00  0.00           H  
HETATM   91  H49 UNL     1       8.359  -2.103   3.768  1.00  0.00           H  
HETATM   92  H50 UNL     1       9.202  -3.039   2.409  1.00  0.00           H  
HETATM   93  H51 UNL     1      10.280  -0.783   3.778  1.00  0.00           H  
HETATM   94  H52 UNL     1      10.499  -0.250   1.056  1.00  0.00           H  
HETATM   95  H53 UNL     1      11.440  -2.112   0.811  1.00  0.00           H  
HETATM   96  H54 UNL     1       9.929  -0.277  -1.169  1.00  0.00           H  
HETATM   97  H55 UNL     1       8.095  -1.872  -1.831  1.00  0.00           H  
HETATM   98  H56 UNL     1       8.331   0.993   0.187  1.00  0.00           H  
HETATM   99  H57 UNL     1       7.193   1.364  -1.596  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   30   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    7   28
CONECT    6   51
CONECT    7    8
CONECT    8    9   27   52
CONECT    9   10   53   54
CONECT   10   11   25   55
CONECT   11   12   22   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   20   61
CONECT   15   16   62   63
CONECT   16   17   18   64
CONECT   17   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   22
CONECT   21   71   72   73
CONECT   22   23   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   27
CONECT   26   79   80   81
CONECT   27   28   82
CONECT   28   29   83
CONECT   29   84   85   86
CONECT   30   31   87   88
CONECT   31   32
CONECT   32   33   41   89
CONECT   33   34
CONECT   34   35   37   90
CONECT   35   36   91   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   41   96
CONECT   40   97
CONECT   41   42   98
CONECT   42   99
END

HMDB0034194
     RDKit          3D
Jurubine
 99104  0  0  0  0  0  0  0  0999 V2000
    4.0468    2.4566    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    1.0380    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    0.6871    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.8287   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    0.5263   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    0.7169   -3.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.7300   -1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -0.7192   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -1.2557   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -0.5987   -1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.8363   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545   -1.7308    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.1118    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -0.6446    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812   -1.8491    1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1420   -1.5638    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -0.9128    3.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490   -0.8454    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355   -0.7438   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047    0.0844    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238    1.3794    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    0.4179   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.5605    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    1.5026   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    0.8422   -1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    1.5949   -2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    0.7237   -2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    1.4078   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    2.8101   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.0606    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    0.2929    0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   -0.6052    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -1.3954    1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769   -1.0373    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.0612    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3590   -1.7112    3.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482   -1.0550    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4570   -2.2501    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882   -0.7998   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -1.9964   -1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    0.0915   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.4196   -1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    2.4635   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    3.1328    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    2.8912    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    0.9469    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.2385    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.4023    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    0.1740   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.8865   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    0.0140   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -1.2753   -3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -2.3397   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -0.8473   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4699   -2.6742    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1988   -0.0448    2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8219    0.1572    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2482   -1.3561    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381   -1.7365   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5357   -0.1350   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6494    1.6211    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4334    1.2923    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5871    0.7472   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    2.5361   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    1.7338    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    2.5394   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.9997    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    2.4426   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.8713   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    2.0332   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    1.0395   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.3687   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    3.0586   -2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    3.5753   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    2.9444   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    0.0954   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.9732    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -1.2865   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309   -0.0565    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585   -2.1030    3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021   -3.0387    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802   -0.7831    3.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -0.2500    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4402   -2.1122    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290   -0.2767   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948   -1.8716   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311    0.9934    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    1.3636   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₅₇NO₈

Average Molecular Weight

595.8076

Monoisotopic Molecular Weight

595.408417805

IUPAC Name

2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

14256-61-2

SMILES

CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3

InChI Key

YEWUMIMAJWFDQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
22-hydroxysteroid
Hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Primary aliphatic amine
Primary amine
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 - 214 °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	0.011 g/L	ALOGPS
logP	2.15	ALOGPS
logP	2.1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	10.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	154.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	157 m³·mol⁻¹	ChemAxon
Polarizability	68.83 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.365	31661259
DarkChem	[M-H]-	228.346	31661259
DeepCCS	[M+H]+	238.966	30932474
DeepCCS	[M-H]-	236.608	30932474
DeepCCS	[M-2H]-	269.493	30932474
DeepCCS	[M+Na]+	245.059	30932474
AllCCS	[M+H]+	242.1	32859911
AllCCS	[M+H-H2O]+	241.2	32859911
AllCCS	[M+NH4]+	242.8	32859911
AllCCS	[M+Na]+	243.0	32859911
AllCCS	[M-H]-	223.3	32859911
AllCCS	[M+Na-2H]-	227.2	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jurubine	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	3131.2	Standard polar	33892256
Jurubine	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4152.4	Standard non polar	33892256
Jurubine	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4714.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Jurubine,1TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4787.8	Semi standard non polar	33892256
Jurubine,1TMS,isomer #2	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4794.3	Semi standard non polar	33892256
Jurubine,1TMS,isomer #3	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4789.1	Semi standard non polar	33892256
Jurubine,1TMS,isomer #4	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4755.9	Semi standard non polar	33892256
Jurubine,1TMS,isomer #5	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4764.6	Semi standard non polar	33892256
Jurubine,1TMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4888.2	Semi standard non polar	33892256
Jurubine,2TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4731.5	Semi standard non polar	33892256
Jurubine,2TMS,isomer #10	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4699.7	Semi standard non polar	33892256
Jurubine,2TMS,isomer #11	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4707.9	Semi standard non polar	33892256
Jurubine,2TMS,isomer #12	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4803.2	Semi standard non polar	33892256
Jurubine,2TMS,isomer #13	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4715.4	Semi standard non polar	33892256
Jurubine,2TMS,isomer #14	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4771.8	Semi standard non polar	33892256
Jurubine,2TMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4778.5	Semi standard non polar	33892256
Jurubine,2TMS,isomer #16	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4915.7	Semi standard non polar	33892256
Jurubine,2TMS,isomer #2	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4724.6	Semi standard non polar	33892256
Jurubine,2TMS,isomer #3	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4681.8	Semi standard non polar	33892256
Jurubine,2TMS,isomer #4	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4706.4	Semi standard non polar	33892256
Jurubine,2TMS,isomer #5	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4806.0	Semi standard non polar	33892256
Jurubine,2TMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4740.0	Semi standard non polar	33892256
Jurubine,2TMS,isomer #7	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4710.7	Semi standard non polar	33892256
Jurubine,2TMS,isomer #8	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4731.0	Semi standard non polar	33892256
Jurubine,2TMS,isomer #9	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4823.0	Semi standard non polar	33892256
Jurubine,3TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4681.1	Semi standard non polar	33892256
Jurubine,3TMS,isomer #10	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4686.9	Semi standard non polar	33892256
Jurubine,3TMS,isomer #11	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4834.8	Semi standard non polar	33892256
Jurubine,3TMS,isomer #12	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4659.7	Semi standard non polar	33892256
Jurubine,3TMS,isomer #13	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4662.2	Semi standard non polar	33892256
Jurubine,3TMS,isomer #14	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4731.6	Semi standard non polar	33892256
Jurubine,3TMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4662.4	Semi standard non polar	33892256
Jurubine,3TMS,isomer #16	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4693.3	Semi standard non polar	33892256
Jurubine,3TMS,isomer #17	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4719.1	Semi standard non polar	33892256
Jurubine,3TMS,isomer #18	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4843.6	Semi standard non polar	33892256
Jurubine,3TMS,isomer #19	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4662.7	Semi standard non polar	33892256
Jurubine,3TMS,isomer #2	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4632.1	Semi standard non polar	33892256
Jurubine,3TMS,isomer #20	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4663.8	Semi standard non polar	33892256
Jurubine,3TMS,isomer #21	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4672.7	Semi standard non polar	33892256
Jurubine,3TMS,isomer #22	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4817.8	Semi standard non polar	33892256
Jurubine,3TMS,isomer #23	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4681.7	Semi standard non polar	33892256
Jurubine,3TMS,isomer #24	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4782.5	Semi standard non polar	33892256
Jurubine,3TMS,isomer #25	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4797.7	Semi standard non polar	33892256
Jurubine,3TMS,isomer #3	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4674.2	Semi standard non polar	33892256
Jurubine,3TMS,isomer #4	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4738.5	Semi standard non polar	33892256
Jurubine,3TMS,isomer #5	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4610.5	Semi standard non polar	33892256
Jurubine,3TMS,isomer #6	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4627.4	Semi standard non polar	33892256
Jurubine,3TMS,isomer #7	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4705.5	Semi standard non polar	33892256
Jurubine,3TMS,isomer #8	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4630.2	Semi standard non polar	33892256
Jurubine,3TMS,isomer #9	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4657.0	Semi standard non polar	33892256
Jurubine,4TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4585.5	Semi standard non polar	33892256
Jurubine,4TMS,isomer #10	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4565.1	Semi standard non polar	33892256
Jurubine,4TMS,isomer #11	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4732.7	Semi standard non polar	33892256
Jurubine,4TMS,isomer #12	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4569.4	Semi standard non polar	33892256
Jurubine,4TMS,isomer #13	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4688.4	Semi standard non polar	33892256
Jurubine,4TMS,isomer #14	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4716.8	Semi standard non polar	33892256
Jurubine,4TMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4618.8	Semi standard non polar	33892256
Jurubine,4TMS,isomer #16	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4614.9	Semi standard non polar	33892256
Jurubine,4TMS,isomer #17	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4625.9	Semi standard non polar	33892256
Jurubine,4TMS,isomer #18	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4752.6	Semi standard non polar	33892256
Jurubine,4TMS,isomer #19	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4622.0	Semi standard non polar	33892256
Jurubine,4TMS,isomer #2	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4592.7	Semi standard non polar	33892256
Jurubine,4TMS,isomer #20	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4719.0	Semi standard non polar	33892256
Jurubine,4TMS,isomer #21	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4740.1	Semi standard non polar	33892256
Jurubine,4TMS,isomer #22	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4604.3	Semi standard non polar	33892256
Jurubine,4TMS,isomer #23	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4674.3	Semi standard non polar	33892256
Jurubine,4TMS,isomer #24	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4689.8	Semi standard non polar	33892256
Jurubine,4TMS,isomer #25	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4692.5	Semi standard non polar	33892256
Jurubine,4TMS,isomer #3	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4649.0	Semi standard non polar	33892256
Jurubine,4TMS,isomer #4	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4586.7	Semi standard non polar	33892256
Jurubine,4TMS,isomer #5	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4594.8	Semi standard non polar	33892256
Jurubine,4TMS,isomer #6	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4640.2	Semi standard non polar	33892256
Jurubine,4TMS,isomer #7	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4772.6	Semi standard non polar	33892256
Jurubine,4TMS,isomer #8	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4553.0	Semi standard non polar	33892256
Jurubine,4TMS,isomer #9	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4548.2	Semi standard non polar	33892256
Jurubine,1TBDMS,isomer #1	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	5013.0	Semi standard non polar	33892256
Jurubine,1TBDMS,isomer #2	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5001.6	Semi standard non polar	33892256
Jurubine,1TBDMS,isomer #3	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5006.2	Semi standard non polar	33892256
Jurubine,1TBDMS,isomer #4	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4973.4	Semi standard non polar	33892256
Jurubine,1TBDMS,isomer #5	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4982.1	Semi standard non polar	33892256
Jurubine,1TBDMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	5087.9	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #1	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5169.1	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #10	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5113.2	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #11	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5124.1	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #12	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5215.1	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #13	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5130.2	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #14	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5187.2	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5195.5	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #16	CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	5323.5	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #2	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5160.1	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #3	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5114.0	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #4	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5147.1	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #5	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	5214.6	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5153.6	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #7	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5126.0	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #8	CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5147.0	Semi standard non polar	33892256
Jurubine,2TBDMS,isomer #9	CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5218.5	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 - Jurubine GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-4432190000-3c7abb89e7d02d653e03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (1 TMS) - 70eV, Positive	splash10-106r-8520409000-2c05f6e35f34d6ac2a53	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS ("Jurubine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jurubine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	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 - Jurubine 10V, Positive-QTOF	splash10-00mk-0023490000-f5c55f287d67e76c66e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 20V, Positive-QTOF	splash10-00xr-4393820000-23131f08942fd53ad56f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 40V, Positive-QTOF	splash10-0304-9475330000-0fc1c0a2a20be318577b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 10V, Negative-QTOF	splash10-0006-2203390000-4f7c651c3fdadbdc0298	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 20V, Negative-QTOF	splash10-0imi-5809450000-b2480ba1fc0096319aa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 40V, Negative-QTOF	splash10-0k97-9113100000-a403fdd3233a19a78598	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 10V, Negative-QTOF	splash10-0006-0000090000-4a1567bb46a5f7ed2cc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 20V, Negative-QTOF	splash10-0006-3000290000-bd285ea6f9474f6a6f8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 40V, Negative-QTOF	splash10-0a4i-9000110000-1d7bd23748fcf54eb071	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 10V, Positive-QTOF	splash10-002b-0000090000-bd67b5120a18548d5dff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 20V, Positive-QTOF	splash10-00dj-2269650000-c76f23329b78b60ad9d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jurubine 40V, Positive-QTOF	splash10-00dl-9880620000-30b0f735cc5e6e5e97cb	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

FDB012490

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12304761

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Jurubine (HMDB0034194)

MOL for HMDB0034194 (Jurubine)

3D MOL for HMDB0034194 (Jurubine)

3D SDF for HMDB0034194 (Jurubine)

3D-SDF for HMDB0034194 (Jurubine)

PDB for HMDB0034194 (Jurubine)

3D PDB for HMDB0034194 (Jurubine)

SMILES for HMDB0034194 (Jurubine)

INCHI for HMDB0034194 (Jurubine)

Structure for HMDB0034194 (Jurubine)

3D Structure for HMDB0034194 (Jurubine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra