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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:10 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038871

Secondary Accession Numbers

HMDB38871

Metabolite Identification

Common Name

Sesamose

Description

Sesamose 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. Sesamose has been detected, but not quantified in, fats and oils and sesames (Sesamum orientale). This could make sesamose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sesamose.

Structure

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


  Mrv0541 05061310422D          

 45 48  0  0  0  0            999 V2000
    5.2551    8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    9.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    9.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
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 44  9  1  0  0  0  0
 44 24  1  0  0  0  0
 45 23  1  0  0  0  0
 45 24  1  0  0  0  0
M  END

HMDB0038871
     RDKit          3D
Sesamose
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1627    0.2514    2.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -0.7927    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -0.4216    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2722    0.1260   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -0.6778    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310422D          

 45 48  0  0  0  0            999 V2000
    5.2551    8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2215    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3775    1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
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 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
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 21 17  1  0  0  0  0
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 23 19  1  0  0  0  0
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 38 20  1  0  0  0  0
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 41  6  1  0  0  0  0
 41 21  1  0  0  0  0
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 43  8  1  0  0  0  0
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 44  9  1  0  0  0  0
 44 24  1  0  0  0  0
 45 23  1  0  0  0  0
 45 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038871

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2

> <INCHI_KEY>
VGKIRQHUZIZMIP-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
61.956251239104176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-8.070506255

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050625176503932

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625762410394486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
133.60069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038871
     RDKit          3D
Sesamose
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1627    0.2514    2.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.810  16.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.008   1.551   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.212  13.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.397   3.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.042   8.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.303  16.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.476   1.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.181  12.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.302   4.806   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.827  18.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.850  -0.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.675  12.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.842   4.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.321  18.757   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.319  -0.178   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.645  11.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.291  17.612   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.413   1.068   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120  10.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.318   6.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.766  16.148   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.040   2.475   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.627   9.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.072   7.176   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.840  17.796   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.913   0.305   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.535   8.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.858  19.581   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.755  -1.262   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.199  14.179   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.747   3.560   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.845  20.221   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.692  -1.584   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.138  11.890   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.784  17.932   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.118   0.907   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.090   8.961   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.783   6.747   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.736  15.003   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.135   3.721   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.273  15.827   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.571   2.636   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.657  10.929   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.826   6.271   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.103   8.320   0.000  0.00  0.00           O+0
CONECT    1    6   25                                                       
CONECT    2    7   26                                                       
CONECT    3    8   39                                                       
CONECT    4    9   40                                                       
CONECT    5   24   27                                                       
CONECT    6    1   10   41                                                  
CONECT    7    2   11   42                                                  
CONECT    8    3   12   43                                                  
CONECT    9    4   13   44                                                  
CONECT   10    6   14   28                                                  
CONECT   11    7   15   29                                                  
CONECT   12    8   16   30                                                  
CONECT   13    9   20   31                                                  
CONECT   14   10   17   32                                                  
CONECT   15   11   18   33                                                  
CONECT   16   12   19   34                                                  
CONECT   17   14   21   35                                                  
CONECT   18   15   22   36                                                  
CONECT   19   16   23   37                                                  
CONECT   20   13   24   38                                                  
CONECT   21   17   39   41                                                  
CONECT   22   18   40   42                                                  
CONECT   23   19   43   45                                                  
CONECT   24    5   20   44   45                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    5                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    3   21                                                       
CONECT   40    4   22                                                       
CONECT   41    6   21                                                       
CONECT   42    7   22                                                       
CONECT   43    8   23                                                       
CONECT   44    9   24                                                       
CONECT   45   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0038871
HETATM    1  O1  UNL     1       8.163   0.251   2.801  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.378  -0.793   2.327  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.714  -0.422   1.019  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.957  -1.521   0.626  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.213  -1.153  -0.482  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.627   0.065  -0.253  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.272   0.126  -0.319  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.485  -0.678   0.649  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.115  -0.588   0.443  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.606   0.699   0.444  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.766   0.555   0.422  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.429   0.947  -0.710  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.208   2.433  -0.932  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.902   2.873  -2.069  1.00  0.00           O  
HETATM   15  O7  UNL     1      -2.782   0.691  -0.495  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.141  -0.370  -1.309  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.553  -0.318  -1.751  1.00  0.00           C  
HETATM   18  O8  UNL     1      -5.509  -0.332  -0.791  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.562  -1.396   0.047  1.00  0.00           C  
HETATM   20  O9  UNL     1      -5.459  -1.091   1.386  1.00  0.00           O  
HETATM   21  C12 UNL     1      -6.483  -0.339   1.894  1.00  0.00           C  
HETATM   22  C13 UNL     1      -6.475   1.103   1.453  1.00  0.00           C  
HETATM   23  O10 UNL     1      -5.290   1.710   1.856  1.00  0.00           O  
HETATM   24  C14 UNL     1      -7.853  -0.935   1.676  1.00  0.00           C  
HETATM   25  O11 UNL     1      -8.776   0.106   1.921  1.00  0.00           O  
HETATM   26  C15 UNL     1      -8.061  -1.393   0.265  1.00  0.00           C  
HETATM   27  O12 UNL     1      -8.451  -0.345  -0.538  1.00  0.00           O  
HETATM   28  C16 UNL     1      -6.875  -2.136  -0.248  1.00  0.00           C  
HETATM   29  O13 UNL     1      -6.805  -3.444   0.222  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.270  -0.208  -2.567  1.00  0.00           C  
HETATM   31  O14 UNL     1      -2.764   0.773  -3.396  1.00  0.00           O  
HETATM   32  C18 UNL     1      -0.968   0.177  -1.909  1.00  0.00           C  
HETATM   33  O15 UNL     1      -0.242   0.951  -2.803  1.00  0.00           O  
HETATM   34  C19 UNL     1       1.053   1.557   1.562  1.00  0.00           C  
HETATM   35  O16 UNL     1       1.082   2.913   1.258  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.378   1.206   2.168  1.00  0.00           C  
HETATM   37  O17 UNL     1       2.430   1.562   3.523  1.00  0.00           O  
HETATM   38  C21 UNL     1       2.686  -0.267   2.091  1.00  0.00           C  
HETATM   39  O18 UNL     1       3.899  -0.563   2.630  1.00  0.00           O  
HETATM   40  C22 UNL     1       6.166  -1.119  -1.670  1.00  0.00           C  
HETATM   41  O19 UNL     1       5.867  -0.081  -2.523  1.00  0.00           O  
HETATM   42  C23 UNL     1       7.596  -1.077  -1.162  1.00  0.00           C  
HETATM   43  O20 UNL     1       8.476  -0.839  -2.203  1.00  0.00           O  
HETATM   44  C24 UNL     1       7.745  -0.112  -0.033  1.00  0.00           C  
HETATM   45  O21 UNL     1       7.687   1.216  -0.452  1.00  0.00           O  
HETATM   46  H1  UNL     1       7.656   1.088   2.786  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.604  -1.011   3.061  1.00  0.00           H  
HETATM   48  H3  UNL     1       7.986  -1.704   2.151  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.026   0.434   1.189  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.437  -1.937  -0.662  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.997   1.221  -0.272  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.972  -0.151  -1.375  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.765  -1.736   0.563  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.926   1.143  -0.515  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.563   3.049  -0.086  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.156   2.650  -1.138  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.763   3.281  -1.847  1.00  0.00           H  
HETATM   58  H13 UNL     1      -2.829  -1.355  -0.889  1.00  0.00           H  
HETATM   59  H14 UNL     1      -4.696   0.572  -2.390  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.728  -1.199  -2.430  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.772  -2.176  -0.158  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.340  -0.316   3.014  1.00  0.00           H  
HETATM   63  H18 UNL     1      -6.730   1.257   0.406  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.287   1.610   2.054  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.210   2.629   1.554  1.00  0.00           H  
HETATM   66  H21 UNL     1      -8.063  -1.767   2.361  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.766   0.397   2.859  1.00  0.00           H  
HETATM   68  H23 UNL     1      -8.918  -2.119   0.286  1.00  0.00           H  
HETATM   69  H24 UNL     1      -8.850  -0.664  -1.391  1.00  0.00           H  
HETATM   70  H25 UNL     1      -6.941  -2.190  -1.355  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.212  -3.987  -0.353  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.164  -1.172  -3.092  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.238   0.348  -4.145  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.425  -0.743  -1.608  1.00  0.00           H  
HETATM   75  H30 UNL     1       0.437   0.382  -3.213  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.291   1.454   2.391  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.607   3.037   0.443  1.00  0.00           H  
HETATM   78  H33 UNL     1       3.224   1.739   1.685  1.00  0.00           H  
HETATM   79  H34 UNL     1       3.351   1.625   3.855  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.894  -0.791   2.668  1.00  0.00           H  
HETATM   81  H36 UNL     1       4.036  -1.533   2.647  1.00  0.00           H  
HETATM   82  H37 UNL     1       6.063  -2.087  -2.209  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.090   0.796  -2.175  1.00  0.00           H  
HETATM   84  H39 UNL     1       7.814  -2.097  -0.772  1.00  0.00           H  
HETATM   85  H40 UNL     1       8.302   0.065  -2.564  1.00  0.00           H  
HETATM   86  H41 UNL     1       8.755  -0.270   0.415  1.00  0.00           H  
HETATM   87  H42 UNL     1       7.444   1.834   0.256  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6   40   50
CONECT    6    7
CONECT    7    8   51   52
CONECT    8    9   38   53
CONECT    9   10
CONECT   10   11   34   54
CONECT   11   12
CONECT   12   13   15   32
CONECT   13   14   55   56
CONECT   14   57
CONECT   15   16
CONECT   16   17   30   58
CONECT   17   18   59   60
CONECT   18   19
CONECT   19   20   28   61
CONECT   20   21
CONECT   21   22   24   62
CONECT   22   23   63   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   74
CONECT   33   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0038871
     RDKit          3D
Sesamose
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1627    0.2514    2.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -0.7927    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -0.4216    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -1.5210    0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -1.1529   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    0.0651   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    0.1260   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -0.6778    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.5880    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    0.6993    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.5550    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.9470   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    2.4334   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    2.8725   -2.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.6905   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.3703   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.3181   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085   -0.3316   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -1.3955    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -1.0906    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -0.3389    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749    1.1025    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.7098    1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531   -0.9355    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763    0.1064    1.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0614   -1.3934    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4511   -0.3451   -0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751   -2.1362   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -3.4441    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -0.2079   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    0.7730   -3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    0.1767   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    0.9506   -2.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    1.5574    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817    2.9130    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.2060    2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.5617    3.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.2665    2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.5627    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -1.1187   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -0.0814   -2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -1.0772   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   -0.8392   -2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -0.1124   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872    1.2157   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559    1.0876    2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037   -1.0113    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864   -1.7041    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265    0.4342    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.9370   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    1.2207   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.1505   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.7361    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.1428   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    3.0493   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    2.6505   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    3.2813   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.3547   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    0.5721   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283   -1.1987   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -2.1760   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3397   -0.3162    3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7303    1.2565    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2871    1.6095    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099    2.6286    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0630   -1.7673    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7655    0.3968    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9181   -2.1187    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8497   -0.6644   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -2.1896   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -3.9866   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -1.1722   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    0.3479   -4.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -0.7428   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.3821   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.4544    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    3.0370    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    1.7388    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.6248    3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -0.7906    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -1.5334    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -2.0871   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    0.7962   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135   -2.0968   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017    0.0654   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -0.2700    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438    1.8337    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 12 15  1  0
 15 16  1  0
 16 17  1  0
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 10 34  1  0
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  5 40  1  0
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 38  8  1  0
 32 12  1  0
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  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
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 44 86  1  0
 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-D-Galactopyranosyl-(1->6)-b-D-fructofuranosyl-(2->1)-[a-D-galactopyranosyl-(1->6)]-a-D-glucopyranoside	HMDB
a-D-Galactopyranosyl-(1->6)-[a-D-galactopyranosyl-(1->6)-a-D-glucopyranosyl-(1->2)]-b-D-fructofuranoside	HMDB

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2

InChI Key

VGKIRQHUZIZMIP-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
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-169 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038871)
Cytoplasm (HMDB: HMDB0038871)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038871)

Source

Exogenous

Food

Food (HMDB: HMDB0038871)

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038871)

Not Available

Nutrient (HMDB: HMDB0038871)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	423 g/L	ALOGPS
logP	-3	ALOGPS
logP	-8.1	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	133.6 m³·mol⁻¹	ChemAxon
Polarizability	61.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.756	31661259
DarkChem	[M-H]-	230.748	31661259
DeepCCS	[M+H]+	236.922	30932474
DeepCCS	[M-H]-	234.527	30932474
DeepCCS	[M-2H]-	267.411	30932474
DeepCCS	[M+Na]+	242.891	30932474
AllCCS	[M+H]+	238.2	32859911
AllCCS	[M+H-H2O]+	237.7	32859911
AllCCS	[M+NH4]+	238.7	32859911
AllCCS	[M+Na]+	238.8	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	229.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sesamose	OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	3810.2	Standard polar	33892256
Sesamose	OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5276.9	Standard non polar	33892256
Sesamose	OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5540.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-0223319000-112710631a0905483c70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 10V, Positive-QTOF	splash10-004l-0109000000-b3860bdb95d181e109ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 20V, Positive-QTOF	splash10-004i-0509000000-11a67b44fd440ca44a45	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 40V, Positive-QTOF	splash10-004i-1975000000-19ee6abb0da7c5675b23	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 10V, Negative-QTOF	splash10-00dl-2259002000-0785a1393b2a3c4d438a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 20V, Negative-QTOF	splash10-022c-0419000000-2a0e38c5fc9374154f8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 40V, Negative-QTOF	splash10-0096-4898000000-c44e86c1c385cdbc6022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 10V, Positive-QTOF	splash10-0690-0107229000-b6e62dd5f77961cb4ce5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 20V, Positive-QTOF	splash10-05ot-1915013000-ba4d2ab0a715a30ca3a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 40V, Positive-QTOF	splash10-0002-8941010000-a1d0b76006e2cfb2ceb8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 10V, Negative-QTOF	splash10-016u-0009026000-adca6f1af259a4dc671b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 20V, Negative-QTOF	splash10-0mi6-6334096000-0569d67888b491748b9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamose 40V, Negative-QTOF	splash10-0006-6209001000-1de67da13918df53617a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3320869

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sesamose (HMDB0038871)

MOL for HMDB0038871 (Sesamose)

3D MOL for HMDB0038871 (Sesamose)

3D SDF for HMDB0038871 (Sesamose)

3D-SDF for HMDB0038871 (Sesamose)

PDB for HMDB0038871 (Sesamose)

3D PDB for HMDB0038871 (Sesamose)

SMILES for HMDB0038871 (Sesamose)

INCHI for HMDB0038871 (Sesamose)

Structure for HMDB0038871 (Sesamose)

3D Structure for HMDB0038871 (Sesamose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra