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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:32:10 UTC

Update Date

2021-09-24 07:32:10 UTC

HMDB ID

HMDB0304143

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-O-beta-D-glucosyl-brassicasterol

Description

3-o-beta-d-glucosyl-brassicasterol is a member of the class of compounds known as steroidal glycosides. Steroidal glycosides are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 3-o-beta-d-glucosyl-brassicasterol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-o-beta-d-glucosyl-brassicasterol can be found in a number of food items such as salmonberry, abalone, roman camomile, and canola, which makes 3-o-beta-d-glucosyl-brassicasterol a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1533005141521392D          

 40 44  0  0  0  0            999 V2000
   -3.0459   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 23  1  0  0  0  0
  8 21  1  0  0  0  0
 11 20  1  0  0  0  0
 15 24  1  0  0  0  0
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 12 36  1  0  0  0  0
  8 37  1  0  0  0  0
  6 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END

HMDB0304143
     RDKit          3D
3-O-beta-D-glucosyl-brassicasterol
 96100  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1533005141521392D          

 40 44  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  8 21  1  0  0  0  0
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  6 38  1  0  0  0  0
  3 39  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0304143

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3

> <INCHI_KEY>
ILUZPRRJJSFYEH-UHFFFAOYSA-N

> <FORMULA>
C34H56O6

> <MOLECULAR_WEIGHT>
560.816

> <EXACT_MASS>
560.407689523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.74520951852504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.267150824666667

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
158.69500000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304143
     RDKit          3D
3-O-beta-D-glucosyl-brassicasterol
 96100  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -5.686  -1.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.885  -7.913   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.400  -8.184   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.393  -7.007   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.924  -9.633   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.440  -9.904   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.931 -10.810   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.454 -12.259   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.415 -10.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.422 -11.716   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.906 -11.445   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.892  -9.091   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.795  -4.305   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.580  -0.236   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   21   37                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17   36                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   11                                                  
CONECT   21   20   22    8                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7                                                       
CONECT   24   15   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   25                                                       
CONECT   36   12                                                            
CONECT   37    8                                                            
CONECT   38    6                                                            
CONECT   39    3                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0304143
HETATM    1  C1  UNL     1      -9.384  -0.898  -1.053  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.330  -0.527  -2.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.785  -0.999  -3.415  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.968  -1.049  -1.695  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.063  -2.565  -1.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.568  -0.568  -0.373  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.444   0.130  -0.144  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.041   0.615   1.196  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.246   2.113   1.289  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.762   0.124   1.712  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.553   0.708   3.136  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.150   0.065   3.373  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.507   0.573   2.162  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.162   0.131   1.759  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.760   0.333   2.941  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.067   0.907   2.619  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.499   1.143   1.380  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.831   1.722   1.201  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.411   1.442  -0.137  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.793   0.121  -0.293  1.00  0.00           O  
HETATM   21  C20 UNL     1       6.134  -0.083  -0.500  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.359  -0.630  -1.774  1.00  0.00           O  
HETATM   23  C21 UNL     1       7.660  -0.318  -2.169  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.116  -1.237  -3.297  1.00  0.00           C  
HETATM   25  O3  UNL     1       8.101  -2.571  -2.921  1.00  0.00           O  
HETATM   26  C23 UNL     1       8.619  -0.303  -1.019  1.00  0.00           C  
HETATM   27  O4  UNL     1       9.841  -0.803  -1.506  1.00  0.00           O  
HETATM   28  C24 UNL     1       8.219  -1.196   0.126  1.00  0.00           C  
HETATM   29  O5  UNL     1       8.944  -0.800   1.268  1.00  0.00           O  
HETATM   30  C25 UNL     1       6.760  -1.048   0.476  1.00  0.00           C  
HETATM   31  O6  UNL     1       6.562  -0.671   1.803  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.458   1.817  -1.219  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.017   1.839  -0.858  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.629   0.830   0.211  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.849  -0.578  -0.250  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.236   1.085   0.639  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.745   1.136  -0.466  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.201   1.275   0.029  1.00  0.00           C  
HETATM   39  C33 UNL     1      -2.492   0.230   1.025  1.00  0.00           C  
HETATM   40  C34 UNL     1      -2.092  -1.171   0.546  1.00  0.00           C  
HETATM   41  H1  UNL     1      -9.443  -0.190  -0.201  1.00  0.00           H  
HETATM   42  H2  UNL     1     -10.371  -0.798  -1.586  1.00  0.00           H  
HETATM   43  H3  UNL     1      -9.325  -1.956  -0.747  1.00  0.00           H  
HETATM   44  H4  UNL     1      -8.321   0.594  -2.106  1.00  0.00           H  
HETATM   45  H5  UNL     1      -9.341  -1.975  -3.320  1.00  0.00           H  
HETATM   46  H6  UNL     1      -9.520  -0.272  -3.816  1.00  0.00           H  
HETATM   47  H7  UNL     1      -7.959  -1.066  -4.154  1.00  0.00           H  
HETATM   48  H8  UNL     1      -6.234  -0.807  -2.493  1.00  0.00           H  
HETATM   49  H9  UNL     1      -7.503  -2.854  -0.620  1.00  0.00           H  
HETATM   50  H10 UNL     1      -6.040  -3.034  -1.612  1.00  0.00           H  
HETATM   51  H11 UNL     1      -7.610  -2.995  -2.453  1.00  0.00           H  
HETATM   52  H12 UNL     1      -7.192  -0.774   0.472  1.00  0.00           H  
HETATM   53  H13 UNL     1      -4.837   0.327  -0.996  1.00  0.00           H  
HETATM   54  H14 UNL     1      -5.831   0.184   1.897  1.00  0.00           H  
HETATM   55  H15 UNL     1      -5.952   2.360   2.108  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.319   2.644   1.511  1.00  0.00           H  
HETATM   57  H17 UNL     1      -5.759   2.505   0.360  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.947  -0.970   1.981  1.00  0.00           H  
HETATM   59  H19 UNL     1      -3.414   1.781   3.129  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.287   0.343   3.844  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.230  -1.012   3.498  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.710   0.539   4.278  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.470   1.696   2.249  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.046  -0.915   1.460  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.243   0.910   3.769  1.00  0.00           H  
HETATM   66  H26 UNL     1       0.964  -0.661   3.443  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.719   1.154   3.431  1.00  0.00           H  
HETATM   68  H28 UNL     1       4.520   1.377   2.035  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.767   2.826   1.373  1.00  0.00           H  
HETATM   70  H30 UNL     1       5.382   2.042  -0.237  1.00  0.00           H  
HETATM   71  H31 UNL     1       6.639   0.919  -0.475  1.00  0.00           H  
HETATM   72  H32 UNL     1       7.635   0.704  -2.598  1.00  0.00           H  
HETATM   73  H33 UNL     1       7.407  -1.069  -4.148  1.00  0.00           H  
HETATM   74  H34 UNL     1       9.107  -0.928  -3.681  1.00  0.00           H  
HETATM   75  H35 UNL     1       9.007  -2.992  -3.031  1.00  0.00           H  
HETATM   76  H36 UNL     1       8.838   0.743  -0.675  1.00  0.00           H  
HETATM   77  H37 UNL     1      10.549  -0.440  -0.920  1.00  0.00           H  
HETATM   78  H38 UNL     1       8.442  -2.258  -0.114  1.00  0.00           H  
HETATM   79  H39 UNL     1       9.311  -1.608   1.673  1.00  0.00           H  
HETATM   80  H40 UNL     1       6.246  -2.038   0.287  1.00  0.00           H  
HETATM   81  H41 UNL     1       6.448  -1.532   2.310  1.00  0.00           H  
HETATM   82  H42 UNL     1       3.657   1.217  -2.134  1.00  0.00           H  
HETATM   83  H43 UNL     1       3.727   2.873  -1.524  1.00  0.00           H  
HETATM   84  H44 UNL     1       1.441   1.574  -1.782  1.00  0.00           H  
HETATM   85  H45 UNL     1       1.686   2.828  -0.510  1.00  0.00           H  
HETATM   86  H46 UNL     1       2.521  -1.169   0.440  1.00  0.00           H  
HETATM   87  H47 UNL     1       0.922  -1.180  -0.298  1.00  0.00           H  
HETATM   88  H48 UNL     1       2.349  -0.564  -1.257  1.00  0.00           H  
HETATM   89  H49 UNL     1       0.230   2.103   1.135  1.00  0.00           H  
HETATM   90  H50 UNL     1      -0.576   2.119  -1.010  1.00  0.00           H  
HETATM   91  H51 UNL     1      -0.636   0.388  -1.255  1.00  0.00           H  
HETATM   92  H52 UNL     1      -2.146   2.263   0.590  1.00  0.00           H  
HETATM   93  H53 UNL     1      -2.814   1.350  -0.859  1.00  0.00           H  
HETATM   94  H54 UNL     1      -1.417  -1.194  -0.287  1.00  0.00           H  
HETATM   95  H55 UNL     1      -3.075  -1.592   0.152  1.00  0.00           H  
HETATM   96  H56 UNL     1      -1.809  -1.841   1.351  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4   44
CONECT    3   45   46   47
CONECT    4    5    6   48
CONECT    5   49   50   51
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9   10   54
CONECT    9   55   56   57
CONECT   10   11   39   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   39   63
CONECT   14   15   36   64
CONECT   15   16   65   66
CONECT   16   17   17   67
CONECT   17   18   34
CONECT   18   19   68   69
CONECT   19   20   32   70
CONECT   20   21
CONECT   21   22   30   71
CONECT   22   23
CONECT   23   24   26   72
CONECT   24   25   73   74
CONECT   25   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   30   78
CONECT   29   79
CONECT   30   31   80
CONECT   31   81
CONECT   32   33   82   83
CONECT   33   34   84   85
CONECT   34   35   36
CONECT   35   86   87   88
CONECT   36   37   89
CONECT   37   38   90   91
CONECT   38   39   92   93
CONECT   39   40
CONECT   40   94   95   96
END

HMDB0304143
     RDKit          3D
3-O-beta-D-glucosyl-brassicasterol
 96100  0  0  0  0  0  0  0  0999 V2000
   -9.3839   -0.8984   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303   -0.5271   -2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7847   -0.9994   -3.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9675   -1.0487   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -2.5654   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683   -0.5683   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    0.1301   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.6152    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    2.1133    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.1239    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.7076    3.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    0.0653    3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    0.5732    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.1310    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3332    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.9066    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.1427    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.7224    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.4418   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.1206   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -0.0831   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -0.6297   -1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599   -0.3185   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163   -1.2373   -3.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -2.5706   -2.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -0.3033   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410   -0.8033   -1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -1.1955    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441   -0.8005    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -1.0483    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   -0.6714    1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    1.8168   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.8394   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.8300    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.5783   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    1.0853    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    1.1357   -0.4659 C   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

Value	Source
3-O-b-D-Glucosyl-brassicasterol	Generator
3-O-Β-D-glucosyl-brassicasterol	Generator

Chemical Formula

C₃₄H₅₆O₆

Average Molecular Weight

560.816

Monoisotopic Molecular Weight

560.407689523

IUPAC Name

2-{[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3

InChI Key

ILUZPRRJJSFYEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Ergostane-skeleton
Steroidal glycoside
Diterpenoid
Delta-5-steroid
Terpene glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

an <i>O</i>-glucosylsterol (CPD-13084 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.8	ALOGPS
logP	5.27	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.7 m³·mol⁻¹	ChemAxon
Polarizability	66.75 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	238.141	32859911
AllCCS	[M+H-H2O]+	237.032	32859911
AllCCS	[M+Na]+	239.423	32859911
AllCCS	[M+NH4]+	239.141	32859911
AllCCS	[M-H]-	217.055	32859911
AllCCS	[M+Na-2H]-	220.895	32859911
AllCCS	[M+HCOO]-	225.247	32859911
DeepCCS	[M-2H]-	261.109	30932474
DeepCCS	[M+Na]+	236.675	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 10V, Positive-QTOF	splash10-01qa-2009050000-510d7cca8f23be4a6b24	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 20V, Positive-QTOF	splash10-001j-4109000000-6352dbb8d0183f19708b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 40V, Positive-QTOF	splash10-001i-6329000000-724d74f2cac00f1ea4a1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 10V, Negative-QTOF	splash10-0a4j-0107090000-eb28bb552412c40364fb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 20V, Negative-QTOF	splash10-0002-1109010000-5190a518eaf1dbd1a374	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 40V, Negative-QTOF	splash10-000t-3009000000-e8c5a25d6fd5d81507e4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 10V, Positive-QTOF	splash10-03di-1000490000-b1c73162121ce98cadb8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 20V, Positive-QTOF	splash10-0a4i-9163230000-beefb900d393751bb343	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 40V, Positive-QTOF	splash10-0a59-9210500000-ad900ceab393f5aa5cfa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 10V, Negative-QTOF	splash10-0a4i-0000090000-90e0f54a710f655cd50a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 20V, Negative-QTOF	splash10-0a4i-3102290000-60a05d1be9c00395bd2f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-glucosyl-brassicasterol 40V, Negative-QTOF	splash10-0a4i-9004310000-ad63d00b5229d0e27c9a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030447

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

75967394

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

Not Available

Showing metabocard for 3-O-beta-D-glucosyl-brassicasterol (HMDB0304143)

MOL for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

3D MOL for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

3D SDF for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

3D-SDF for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

PDB for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

3D PDB for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

SMILES for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

INCHI for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

Structure for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

3D Structure for HMDB0304143 (3-O-beta-D-glucosyl-brassicasterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra