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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:30:26 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258239

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sepharose

Description

2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sepharose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sepharose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121302D          

 43 48  0  0  0  0            999 V2000
    7.3898   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0255   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 33 40  1  0  0  0  0
 32 41  1  0  0  0  0
 23 42  1  0  0  0  0
 13 43  1  0  0  0  0
M  END

HMDB0258239
     RDKit          3D
SEPHAROSE
 81 86  0  0  0  0  0  0  0  0999 V2000
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   -7.9976   -0.5085   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112121302D          

 43 48  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 13 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258239

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2

> <INCHI_KEY>
MJQHZNBUODTQTK-UHFFFAOYSA-N

> <FORMULA>
C24H38O19

> <MOLECULAR_WEIGHT>
630.549

> <EXACT_MASS>
630.200729004

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.700749663080934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-5.921639010333333

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.863540624686005

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191554945152152

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752079275

> <JCHEM_POLAR_SURFACE_AREA>
285.36999999999995

> <JCHEM_REFRACTIVITY>
126.14309999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258239
     RDKit          3D
SEPHAROSE
 81 86  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.794  -3.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.024  -2.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.134  -2.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.027  -3.884   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.461  -4.446   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.573  -2.412   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.225  -0.523   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.976  -1.025   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.924   1.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.022  -1.855   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.545  -1.449   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.824  -1.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.054  -0.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.514  -0.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.744  -1.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.514  -2.813   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.054  -2.813   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.164  -4.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.312  -6.069   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.692  -2.751   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.765   1.262   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.536   2.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.602   1.188   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.536  -0.200   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.831   0.418   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.831   1.958   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.797   1.329   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.292  -0.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.248  -0.146   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.018  -1.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.248  -2.813   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.292  -2.813   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.062  -1.480   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.695  -4.389   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.453  -5.959   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.264  -4.050   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.614  -1.599   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.470   0.908   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.132   4.060   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.086   1.557   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28   24                                                       
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42   23                                                            
CONECT   43   13                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0258239
HETATM    1  O1  UNL     1      -8.226  -1.827  -0.573  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.998  -0.509  -0.910  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.095   0.195   0.080  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.861  -0.381   0.191  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.024  -0.254  -0.877  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.713  -0.492  -0.429  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.115  -1.558  -1.074  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.784  -1.124  -1.718  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.125  -2.505  -1.807  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.520  -3.219  -0.714  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.545  -2.534  -0.063  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.831  -1.655   0.979  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.559  -2.360   2.121  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.628  -1.083   0.275  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.140  -0.232   1.063  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.440  -0.654   1.195  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.880  -0.789   2.608  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.821  -1.003   3.471  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.649   0.417   3.104  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.918   0.251   4.593  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.700   0.009   5.228  1.00  0.00           O  
HETATM   22  O9  UNL     1       3.814   0.660   2.404  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.761   0.159   1.102  1.00  0.00           C  
HETATM   24  O10 UNL     1       4.672   0.853   0.323  1.00  0.00           O  
HETATM   25  C15 UNL     1       5.643   0.007  -0.147  1.00  0.00           C  
HETATM   26  C16 UNL     1       7.050   0.483   0.248  1.00  0.00           C  
HETATM   27  C17 UNL     1       7.852  -0.315  -0.770  1.00  0.00           C  
HETATM   28  O11 UNL     1       7.100  -0.429  -1.905  1.00  0.00           O  
HETATM   29  C18 UNL     1       5.819   0.059  -1.659  1.00  0.00           C  
HETATM   30  C19 UNL     1       5.834   1.529  -2.026  1.00  0.00           C  
HETATM   31  O12 UNL     1       6.040   1.708  -3.397  1.00  0.00           O  
HETATM   32  C20 UNL     1       6.989   2.184  -1.321  1.00  0.00           C  
HETATM   33  O13 UNL     1       8.133   1.951  -2.085  1.00  0.00           O  
HETATM   34  O14 UNL     1       7.135   1.849  -0.003  1.00  0.00           O  
HETATM   35  C21 UNL     1       2.401   0.296   0.495  1.00  0.00           C  
HETATM   36  O15 UNL     1       1.953   1.608   0.589  1.00  0.00           O  
HETATM   37  O16 UNL     1      -1.087  -0.347  -0.824  1.00  0.00           O  
HETATM   38  C22 UNL     1      -5.118   1.064  -1.602  1.00  0.00           C  
HETATM   39  O17 UNL     1      -3.801   1.507  -1.824  1.00  0.00           O  
HETATM   40  C23 UNL     1      -5.822   2.131  -0.836  1.00  0.00           C  
HETATM   41  O18 UNL     1      -6.182   3.145  -1.753  1.00  0.00           O  
HETATM   42  C24 UNL     1      -7.082   1.678  -0.174  1.00  0.00           C  
HETATM   43  O19 UNL     1      -8.217   1.966  -0.965  1.00  0.00           O  
HETATM   44  H1  UNL     1      -8.266  -2.366  -1.415  1.00  0.00           H  
HETATM   45  H2  UNL     1      -8.989  -0.015  -0.972  1.00  0.00           H  
HETATM   46  H3  UNL     1      -7.552  -0.428  -1.925  1.00  0.00           H  
HETATM   47  H4  UNL     1      -7.599   0.063   1.083  1.00  0.00           H  
HETATM   48  H5  UNL     1      -5.220  -1.036  -1.656  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.748  -2.047  -1.828  1.00  0.00           H  
HETATM   50  H7  UNL     1      -1.922  -0.651  -2.682  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.594  -2.991  -2.707  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.058  -2.455  -2.005  1.00  0.00           H  
HETATM   53  H10 UNL     1      -3.291  -3.189   0.386  1.00  0.00           H  
HETATM   54  H11 UNL     1      -2.524  -0.790   1.164  1.00  0.00           H  
HETATM   55  H12 UNL     1      -2.423  -2.689   2.474  1.00  0.00           H  
HETATM   56  H13 UNL     1       0.018  -1.920  -0.037  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.567  -1.628   0.648  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.622  -1.639   2.652  1.00  0.00           H  
HETATM   59  H16 UNL     1       0.239  -0.200   3.412  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.990   1.300   2.994  1.00  0.00           H  
HETATM   61  H18 UNL     1       3.627  -0.606   4.737  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.350   1.151   5.034  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.682  -0.884   5.652  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.056  -0.920   1.143  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.511  -1.040   0.183  1.00  0.00           H  
HETATM   66  H23 UNL     1       7.296   0.260   1.277  1.00  0.00           H  
HETATM   67  H24 UNL     1       8.872   0.072  -0.911  1.00  0.00           H  
HETATM   68  H25 UNL     1       7.945  -1.347  -0.323  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.036  -0.499  -2.196  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.873   1.994  -1.701  1.00  0.00           H  
HETATM   71  H28 UNL     1       6.290   0.862  -3.836  1.00  0.00           H  
HETATM   72  H29 UNL     1       6.842   3.305  -1.353  1.00  0.00           H  
HETATM   73  H30 UNL     1       7.946   1.856  -3.036  1.00  0.00           H  
HETATM   74  H31 UNL     1       2.466   0.015  -0.574  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.930   2.019  -0.311  1.00  0.00           H  
HETATM   76  H33 UNL     1      -5.577   0.977  -2.608  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.582   2.300  -1.254  1.00  0.00           H  
HETATM   78  H35 UNL     1      -5.132   2.646  -0.105  1.00  0.00           H  
HETATM   79  H36 UNL     1      -6.848   3.750  -1.378  1.00  0.00           H  
HETATM   80  H37 UNL     1      -7.245   2.266   0.769  1.00  0.00           H  
HETATM   81  H38 UNL     1      -9.000   2.063  -0.361  1.00  0.00           H  
CONECT    1    2   44
CONECT    2    3   45   46
CONECT    3    4   42   47
CONECT    4    5
CONECT    5    6   38   48
CONECT    6    7
CONECT    7    8   11   49
CONECT    8    9   37   50
CONECT    9   10   51   52
CONECT   10   11
CONECT   11   12   53
CONECT   12   13   14   54
CONECT   13   55
CONECT   14   15   37   56
CONECT   15   16
CONECT   16   17   35   57
CONECT   17   18   19   58
CONECT   18   59
CONECT   19   20   22   60
CONECT   20   21   61   62
CONECT   21   63
CONECT   22   23
CONECT   23   24   35   64
CONECT   24   25
CONECT   25   26   29   65
CONECT   26   27   34   66
CONECT   27   28   67   68
CONECT   28   29
CONECT   29   30   69
CONECT   30   31   32   70
CONECT   31   71
CONECT   32   33   34   72
CONECT   33   73
CONECT   35   36   74
CONECT   36   75
CONECT   38   39   40   76
CONECT   39   77
CONECT   40   41   42   78
CONECT   41   79
CONECT   42   43   80
CONECT   43   81
END

HMDB0258239
     RDKit          3D
SEPHAROSE
 81 86  0  0  0  0  0  0  0  0999 V2000
   -8.2264   -1.8270   -0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976   -0.5085   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947    0.1946    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -0.3805    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.2538   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -0.4924   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -1.5583   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.1243   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.5050   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.2195   -0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -2.5341   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.6550    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -2.3598    2.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.0834    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.2321    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.6537    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.7894    2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -1.0029    3.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.4171    3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.2508    4.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.0089    5.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.6604    2.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    0.1595    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    0.8535    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    0.0074   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502    0.4834    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520   -0.3148   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -0.4294   -1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.0592   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336    1.5286   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    1.7083   -3.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    2.1844   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    1.9507   -2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    1.8494   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.2965    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.6077    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -0.3467   -0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    1.0638   -1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    1.5071   -1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    2.1306   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    3.1448   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    1.6783   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2174    1.9658   -0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2662   -2.3664   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9892   -0.0149   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5517   -0.4277   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5994    0.0632    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -1.0359   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -2.0470   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -0.6506   -2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -2.9905   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -2.4550   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -3.1894    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.7899    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -2.6892    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.9197   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -1.6276    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -1.6386    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -0.1999    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    1.2995    2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.6058    4.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    1.1513    5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.8844    5.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.9198    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -1.0401    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    0.2598    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8717    0.0715   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.3468   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -0.4994   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    1.9941   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    0.8623   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418    3.3047   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459    1.8556   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    0.0151   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    2.0195   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    0.9767   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    2.3003   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    2.6459   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    3.7503   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2448    2.2656    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9997    2.0630   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  8  9  1  0
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  5 38  1  0
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  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  5 48  1  0
  7 49  1  0
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  9 52  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4b, Sepharose C1	MeSH
Sepharose C1 4b	MeSH
C1 4b, Sepharose	MeSH
Sepharose 4b	MeSH

Chemical Formula

C₂₄H₃₈O₁₉

Average Molecular Weight

630.549

Monoisotopic Molecular Weight

630.200729004

IUPAC Name

2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2

InChI Key

MJQHZNBUODTQTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
1,4-dioxepane
Dioxepane
Oxane
Oxolane
Secondary alcohol
Hemiacetal
Acetal
Dialkyl ether
Oxacycle
Ether
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

an agaro-oligosaccharide (CPD-8939 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-5.9	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	285.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.14 m³·mol⁻¹	ChemAxon
Polarizability	58.7 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
DeepCCS	[M+H]+	226.574	30932474
DeepCCS	[M-H]-	224.178	30932474
DeepCCS	[M-2H]-	257.063	30932474
DeepCCS	[M+Na]+	232.486	30932474
AllCCS	[M+H]+	233.5	32859911
AllCCS	[M+H-H2O]+	232.8	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.3	32859911
AllCCS	[M-H]-	222.2	32859911
AllCCS	[M+Na-2H]-	223.4	32859911
AllCCS	[M+HCOO]-	224.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
SEPHAROSE	OCC1OC(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)C(O)C(O)C1O	4585.1	Standard polar	33892256
SEPHAROSE	OCC1OC(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)C(O)C(O)C1O	4696.6	Standard non polar	33892256
SEPHAROSE	OCC1OC(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)C(O)C(O)C1O	5144.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
SEPHAROSE,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O)C1O	4982.0	Semi standard non polar	33892256
SEPHAROSE,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O)C1O	4529.2	Standard non polar	33892256
SEPHAROSE,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O)C1O	9505.2	Standard polar	33892256
SEPHAROSE,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4931.3	Semi standard non polar	33892256
SEPHAROSE,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4450.3	Standard non polar	33892256
SEPHAROSE,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	8418.7	Standard polar	33892256
SEPHAROSE,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4929.1	Semi standard non polar	33892256
SEPHAROSE,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4464.9	Standard non polar	33892256
SEPHAROSE,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	8456.4	Standard polar	33892256
SEPHAROSE,2TMS,isomer #20	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O	4947.6	Semi standard non polar	33892256
SEPHAROSE,2TMS,isomer #20	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O	4452.5	Standard non polar	33892256
SEPHAROSE,2TMS,isomer #20	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O	8425.3	Standard polar	33892256
SEPHAROSE,2TMS,isomer #35	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4925.0	Semi standard non polar	33892256
SEPHAROSE,2TMS,isomer #35	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4472.7	Standard non polar	33892256
SEPHAROSE,2TMS,isomer #35	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	8510.5	Standard polar	33892256
SEPHAROSE,3TMS,isomer #119	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4858.6	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #119	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4450.7	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #119	C[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	7747.4	Standard polar	33892256
SEPHAROSE,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2C3COC2C(O)C(O)O3)C(O)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4827.9	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2C3COC2C(O)C(O)O3)C(O)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4454.1	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2C3COC2C(O)C(O)O3)C(O)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	7756.2	Standard polar	33892256
SEPHAROSE,3TMS,isomer #39	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O	4820.7	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #39	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O	4382.1	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #39	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O	7614.9	Standard polar	33892256
SEPHAROSE,3TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O[Si](C)(C)C)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4815.7	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O[Si](C)(C)C)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4415.0	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O[Si](C)(C)C)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	7649.2	Standard polar	33892256
SEPHAROSE,3TMS,isomer #54	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4802.7	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #54	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4413.4	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #54	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C3OC3OC(CO)C(O)C(O)C3O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	7694.6	Standard polar	33892256
SEPHAROSE,3TMS,isomer #71	C[Si](C)(C)OC1OC2COC(C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC4COC(C3O)C4OC3OC(CO)C(O)C(O)C3O)C2O)C1O[Si](C)(C)C	4828.5	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #71	C[Si](C)(C)OC1OC2COC(C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC4COC(C3O)C4OC3OC(CO)C(O)C(O)C3O)C2O)C1O[Si](C)(C)C	4389.5	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #71	C[Si](C)(C)OC1OC2COC(C2OC2OC(CO)C(O[Si](C)(C)C)C(OC3OC4COC(C3O)C4OC3OC(CO)C(O)C(O)C3O)C2O)C1O[Si](C)(C)C	7618.4	Standard polar	33892256
SEPHAROSE,3TMS,isomer #75	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4828.2	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #75	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4420.3	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #75	C[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	7693.2	Standard polar	33892256
SEPHAROSE,3TMS,isomer #76	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1O	4879.0	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #76	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1O	4395.4	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #76	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1O	7667.8	Standard polar	33892256
SEPHAROSE,3TMS,isomer #77	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O	4852.1	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #77	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O	4402.6	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #77	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O	7652.9	Standard polar	33892256
SEPHAROSE,3TMS,isomer #78	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O	4846.0	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #78	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O	4404.9	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #78	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O	7695.7	Standard polar	33892256
SEPHAROSE,3TMS,isomer #79	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4826.2	Semi standard non polar	33892256
SEPHAROSE,3TMS,isomer #79	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	4407.9	Standard non polar	33892256
SEPHAROSE,3TMS,isomer #79	C[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	7645.3	Standard polar	33892256
SEPHAROSE,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O)C1O	5206.9	Semi standard non polar	33892256
SEPHAROSE,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O)C1O	4771.5	Standard non polar	33892256
SEPHAROSE,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C1O)C2OC1OC(CO)C(O)C(O)C1O	9034.6	Standard polar	33892256
SEPHAROSE,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5302.9	Semi standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4900.8	Standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C3COC2C(O)C(O)O3)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	7953.8	Standard polar	33892256
SEPHAROSE,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5296.1	Semi standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4922.0	Standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(O)O3)OC(CO)C(O)C1OC1OC2COC(C2OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	7983.8	Standard polar	33892256
SEPHAROSE,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O	5314.2	Semi standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O	4908.5	Standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1OC2COC(C1O)C2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O	7939.2	Standard polar	33892256
SEPHAROSE,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5289.4	Semi standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4928.3	Standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(O)OC2COC1C2OC1OC(CO)C(O)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	8009.1	Standard polar	33892256
SEPHAROSE,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5295.9	Semi standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4951.5	Standard non polar	33892256
SEPHAROSE,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	8002.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepharose GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3795689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4604180

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sepharose (HMDB0258239)

MOL for HMDB0258239 (Sepharose)

3D MOL for HMDB0258239 (Sepharose)

3D SDF for HMDB0258239 (Sepharose)

3D-SDF for HMDB0258239 (Sepharose)

PDB for HMDB0258239 (Sepharose)

3D PDB for HMDB0258239 (Sepharose)

SMILES for HMDB0258239 (Sepharose)

INCHI for HMDB0258239 (Sepharose)

Structure for HMDB0258239 (Sepharose)

3D Structure for HMDB0258239 (Sepharose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra