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Showing metabocard for Jurubine (HMDB0034194)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:59:23 UTC
Update Date2022-03-07 02:54:01 UTC
HMDB IDHMDB0034194
Secondary Accession Numbers
  • HMDB34194
Metabolite Identification
Common NameJurubine
DescriptionJurubine 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. Based on a literature review a small amount of articles have been published on Jurubine.
Structure
Data?1563862526
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034194 (Jurubine)


  Mrv0541 05061307382D          

 42 47  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034194 (Jurubine)

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
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M  END
Download

3D SDF for HMDB0034194 (Jurubine)


  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
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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

$$$$
Download

3D-SDF for HMDB0034194 (Jurubine)

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
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  4 50  1  0
  6 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 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
Download

PDB for HMDB0034194 (Jurubine)

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
Download

3D PDB for HMDB0034194 (Jurubine)

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
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SMILES for HMDB0034194 (Jurubine)

CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0034194 (Jurubine)

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
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC33H57NO8
Average Molecular Weight595.8076
Monoisotopic Molecular Weight595.408417805
IUPAC Name2-(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 Name2-(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 Number14256-61-2
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 KeyYEWUMIMAJWFDQG-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point212 - 214 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP2.15ALOGPS
logP2.1ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)10.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area154.86 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity157 m³·mol⁻¹ChemAxon
Polarizability68.83 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+236.36531661259
DarkChem[M-H]-228.34631661259
DeepCCS[M+H]+238.96630932474
DeepCCS[M-H]-236.60830932474
DeepCCS[M-2H]-269.49330932474
DeepCCS[M+Na]+245.05930932474
AllCCS[M+H]+242.132859911
AllCCS[M+H-H2O]+241.232859911
AllCCS[M+NH4]+242.832859911
AllCCS[M+Na]+243.032859911
AllCCS[M-H]-223.332859911
AllCCS[M+Na-2H]-227.232859911
AllCCS[M+HCOO]-231.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.43 minutes32390414
Predicted by Siyang on May 30, 202214.0173 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.61 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid155.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2910.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid155.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid271.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid516.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid561.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)351.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1058.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid554.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1528.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid406.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate269.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA315.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water111.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
JurubineCC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O3131.2Standard polar33892256
JurubineCC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4152.4Standard non polar33892256
JurubineCC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4714.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Jurubine,1TMS,isomer #1CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4787.8Semi standard non polar33892256
Jurubine,1TMS,isomer #2CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4794.3Semi standard non polar33892256
Jurubine,1TMS,isomer #3CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4789.1Semi standard non polar33892256
Jurubine,1TMS,isomer #4CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4755.9Semi standard non polar33892256
Jurubine,1TMS,isomer #5CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4764.6Semi standard non polar33892256
Jurubine,1TMS,isomer #6CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4888.2Semi standard non polar33892256
Jurubine,2TMS,isomer #1CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4731.5Semi standard non polar33892256
Jurubine,2TMS,isomer #10CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4699.7Semi standard non polar33892256
Jurubine,2TMS,isomer #11CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4707.9Semi standard non polar33892256
Jurubine,2TMS,isomer #12CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4803.2Semi standard non polar33892256
Jurubine,2TMS,isomer #13CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4715.4Semi standard non polar33892256
Jurubine,2TMS,isomer #14CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4771.8Semi standard non polar33892256
Jurubine,2TMS,isomer #15CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4778.5Semi standard non polar33892256
Jurubine,2TMS,isomer #16CC(CCC1(O)OC2CC3C4CCC5CC(N([Si](C)(C)C)[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4915.7Semi standard non polar33892256
Jurubine,2TMS,isomer #2CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4724.6Semi standard non polar33892256
Jurubine,2TMS,isomer #3CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4681.8Semi standard non polar33892256
Jurubine,2TMS,isomer #4CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4706.4Semi standard non polar33892256
Jurubine,2TMS,isomer #5CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4806.0Semi standard non polar33892256
Jurubine,2TMS,isomer #6CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4740.0Semi standard non polar33892256
Jurubine,2TMS,isomer #7CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4710.7Semi standard non polar33892256
Jurubine,2TMS,isomer #8CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4731.0Semi standard non polar33892256
Jurubine,2TMS,isomer #9CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4823.0Semi standard non polar33892256
Jurubine,3TMS,isomer #1CC(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)C1O4681.1Semi standard non polar33892256
Jurubine,3TMS,isomer #10CC(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)C4686.9Semi standard non polar33892256
Jurubine,3TMS,isomer #11CC(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)C1O4834.8Semi standard non polar33892256
Jurubine,3TMS,isomer #12CC(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)C1O4659.7Semi standard non polar33892256
Jurubine,3TMS,isomer #13CC(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)C4662.2Semi standard non polar33892256
Jurubine,3TMS,isomer #14CC(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)C1O4731.6Semi standard non polar33892256
Jurubine,3TMS,isomer #15CC(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)C4662.4Semi standard non polar33892256
Jurubine,3TMS,isomer #16CC(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)C1O4693.3Semi standard non polar33892256
Jurubine,3TMS,isomer #17CC(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)C4719.1Semi standard non polar33892256
Jurubine,3TMS,isomer #18CC(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)C1O4843.6Semi standard non polar33892256
Jurubine,3TMS,isomer #19CC(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)C4662.7Semi standard non polar33892256
Jurubine,3TMS,isomer #2CC(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)C1O4632.1Semi standard non polar33892256
Jurubine,3TMS,isomer #20CC(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)C1O4663.8Semi standard non polar33892256
Jurubine,3TMS,isomer #21CC(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)C4672.7Semi standard non polar33892256
Jurubine,3TMS,isomer #22CC(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)C1O4817.8Semi standard non polar33892256
Jurubine,3TMS,isomer #23CC(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)C4681.7Semi standard non polar33892256
Jurubine,3TMS,isomer #24CC(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)C1O4782.5Semi standard non polar33892256
Jurubine,3TMS,isomer #25CC(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)C4797.7Semi standard non polar33892256
Jurubine,3TMS,isomer #3CC(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)C4674.2Semi standard non polar33892256
Jurubine,3TMS,isomer #4CC(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)C1O4738.5Semi standard non polar33892256
Jurubine,3TMS,isomer #5CC(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)C1O4610.5Semi standard non polar33892256
Jurubine,3TMS,isomer #6CC(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)C4627.4Semi standard non polar33892256
Jurubine,3TMS,isomer #7CC(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)C1O4705.5Semi standard non polar33892256
Jurubine,3TMS,isomer #8CC(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)C4630.2Semi standard non polar33892256
Jurubine,3TMS,isomer #9CC(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)C1O4657.0Semi standard non polar33892256
Jurubine,4TMS,isomer #1CC(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)C1O4585.5Semi standard non polar33892256
Jurubine,4TMS,isomer #10CC(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)C4565.1Semi standard non polar33892256
Jurubine,4TMS,isomer #11CC(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)C1O4732.7Semi standard non polar33892256
Jurubine,4TMS,isomer #12CC(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)C4569.4Semi standard non polar33892256
Jurubine,4TMS,isomer #13CC(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)C1O4688.4Semi standard non polar33892256
Jurubine,4TMS,isomer #14CC(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)C4716.8Semi standard non polar33892256
Jurubine,4TMS,isomer #15CC(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)C4618.8Semi standard non polar33892256
Jurubine,4TMS,isomer #16CC(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)C1O4614.9Semi standard non polar33892256
Jurubine,4TMS,isomer #17CC(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)C4625.9Semi standard non polar33892256
Jurubine,4TMS,isomer #18CC(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)C1O4752.6Semi standard non polar33892256
Jurubine,4TMS,isomer #19CC(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)C4622.0Semi standard non polar33892256
Jurubine,4TMS,isomer #2CC(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)C4592.7Semi standard non polar33892256
Jurubine,4TMS,isomer #20CC(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)C1O4719.0Semi standard non polar33892256
Jurubine,4TMS,isomer #21CC(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)C4740.1Semi standard non polar33892256
Jurubine,4TMS,isomer #22CC(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)C4604.3Semi standard non polar33892256
Jurubine,4TMS,isomer #23CC(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)C1O4674.3Semi standard non polar33892256
Jurubine,4TMS,isomer #24CC(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)C4689.8Semi standard non polar33892256
Jurubine,4TMS,isomer #25CC(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)C4692.5Semi standard non polar33892256
Jurubine,4TMS,isomer #3CC(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)C1O4649.0Semi standard non polar33892256
Jurubine,4TMS,isomer #4CC(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)C4586.7Semi standard non polar33892256
Jurubine,4TMS,isomer #5CC(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)C1O4594.8Semi standard non polar33892256
Jurubine,4TMS,isomer #6CC(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)C4640.2Semi standard non polar33892256
Jurubine,4TMS,isomer #7CC(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)C1O4772.6Semi standard non polar33892256
Jurubine,4TMS,isomer #8CC(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)C4553.0Semi standard non polar33892256
Jurubine,4TMS,isomer #9CC(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)C1O4548.2Semi standard non polar33892256
Jurubine,1TBDMS,isomer #1CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O5013.0Semi standard non polar33892256
Jurubine,1TBDMS,isomer #2CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5001.6Semi standard non polar33892256
Jurubine,1TBDMS,isomer #3CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5006.2Semi standard non polar33892256
Jurubine,1TBDMS,isomer #4CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4973.4Semi standard non polar33892256
Jurubine,1TBDMS,isomer #5CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4982.1Semi standard non polar33892256
Jurubine,1TBDMS,isomer #6CC(CCC1(O)OC2CC3C4CCC5CC(N[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O5087.9Semi standard non polar33892256
Jurubine,2TBDMS,isomer #1CC(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)C1O5169.1Semi standard non polar33892256
Jurubine,2TBDMS,isomer #10CC(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)C1O5113.2Semi standard non polar33892256
Jurubine,2TBDMS,isomer #11CC(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)C5124.1Semi standard non polar33892256
Jurubine,2TBDMS,isomer #12CC(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)C1O5215.1Semi standard non polar33892256
Jurubine,2TBDMS,isomer #13CC(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)C5130.2Semi standard non polar33892256
Jurubine,2TBDMS,isomer #14CC(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)C1O5187.2Semi standard non polar33892256
Jurubine,2TBDMS,isomer #15CC(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)C5195.5Semi standard non polar33892256
Jurubine,2TBDMS,isomer #16CC(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)C1O5323.5Semi standard non polar33892256
Jurubine,2TBDMS,isomer #2CC(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)C1O5160.1Semi standard non polar33892256
Jurubine,2TBDMS,isomer #3CC(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)C1O5114.0Semi standard non polar33892256
Jurubine,2TBDMS,isomer #4CC(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)C5147.1Semi standard non polar33892256
Jurubine,2TBDMS,isomer #5CC(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)C1O5214.6Semi standard non polar33892256
Jurubine,2TBDMS,isomer #6CC(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)C1O5153.6Semi standard non polar33892256
Jurubine,2TBDMS,isomer #7CC(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)C1O5126.0Semi standard non polar33892256
Jurubine,2TBDMS,isomer #8CC(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)C5147.0Semi standard non polar33892256
Jurubine,2TBDMS,isomer #9CC(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)C1O5218.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (Non-derivatized) - 70eV, Positivesplash10-056s-4432190000-3c7abb89e7d02d653e032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (1 TMS) - 70eV, Positivesplash10-106r-8520409000-2c05f6e35f34d6ac2a532017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS ("Jurubine,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Jurubine GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 10V, Positive-QTOFsplash10-00mk-0023490000-f5c55f287d67e76c66e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 20V, Positive-QTOFsplash10-00xr-4393820000-23131f08942fd53ad56f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 40V, Positive-QTOFsplash10-0304-9475330000-0fc1c0a2a20be318577b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 10V, Negative-QTOFsplash10-0006-2203390000-4f7c651c3fdadbdc02982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 20V, Negative-QTOFsplash10-0imi-5809450000-b2480ba1fc0096319aa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 40V, Negative-QTOFsplash10-0k97-9113100000-a403fdd3233a19a785982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 10V, Negative-QTOFsplash10-0006-0000090000-4a1567bb46a5f7ed2cc42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 20V, Negative-QTOFsplash10-0006-3000290000-bd285ea6f9474f6a6f8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 40V, Negative-QTOFsplash10-0a4i-9000110000-1d7bd23748fcf54eb0712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 10V, Positive-QTOFsplash10-002b-0000090000-bd67b5120a18548d5dff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 20V, Positive-QTOFsplash10-00dj-2269650000-c76f23329b78b60ad9d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jurubine 40V, Positive-QTOFsplash10-00dl-9880620000-30b0f735cc5e6e5e97cb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012490
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12304761
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1841081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.