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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:18 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029894

Secondary Accession Numbers

HMDB29894

Metabolite Identification

Common Name

Xylobiose

Description

Xylobiose belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Xylobiose has been detected, but not quantified in, fruits. This could make xylobiose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Xylobiose.

Structure

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

HMDB0029894
     RDKit          3D
Xylobiose
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.0220   -0.7806   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.0505   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    0.4417   -1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.2014   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.2184   -0.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0855    0.6312    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.1036   -0.5958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6269    0.7214   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    0.4282   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    0.5906   -0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7652   -0.4489   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.3933    0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3544    1.5649    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.6753    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5604   -1.8704    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.1929    1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3366    0.8922    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -0.9628    0.8358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7871   -2.1556    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357   -0.2244   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    0.7931    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.8911    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.7496   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.7013   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.9706   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    1.1848   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -0.5569   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    1.5365   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -0.2494   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    0.1152    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    2.2997    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.8568    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -2.3768    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.8817    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.7295    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -1.1628    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.1612   -0.6620 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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  2  1  0
 14  7  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  6
  7 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  1
 17 35  1  0
 18 36  1  1
 19 37  1  0
M  END

  Mrv0541 02011302252D          

 19 20  0  0  0  0            999 V2000
   -4.1328    3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1328    1.6422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4183    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4183    2.8798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7038    1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    5.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    4.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    4.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4663    4.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0538    4.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4663    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    6.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    4.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    3.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    3.2923    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 13 18  1  1  0  0  0
 12 19  1  1  0  0  0
  6 19  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0029894

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1

> <INCHI_KEY>
LGQKSQQRKHFMLI-BIDIDBDVSA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.2445

> <EXACT_MASS>
282.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215077924262218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.442704979666666

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204983173397084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.266268780829053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.411699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029894
     RDKit          3D
Xylobiose
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.0220   -0.7806   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.0505   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    0.4417   -1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.2014   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.2184   -0.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0855    0.6312    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.1036   -0.5958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6269    0.7214   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    0.4282   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    0.5906   -0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7652   -0.4489   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.3933    0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3544    1.5649    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.6753    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5604   -1.8704    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.1929    1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3366    0.8922    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -0.9628    0.8358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7871   -2.1556    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357   -0.2244   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    0.7931    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.8911    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.7496   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.7013   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.9706   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    1.1848   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -0.5569   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    1.5365   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -0.2494   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    0.1152    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    2.2997    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.8568    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -2.3768    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.8817    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.7295    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -1.1628    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.1612   -0.6620 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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  2  1  0
 14  7  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  6
  7 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  1
 17 35  1  0
 18 36  1  1
 19 37  1  0
M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  O   UNK     0      -7.715   6.146   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.048   5.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.048   3.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.715   3.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.381   3.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.381   5.376   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.047   3.066   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.715   1.525   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -10.382   3.066   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.277  10.147   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.047   8.813   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.277   7.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.737   7.479   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.967   8.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.737  10.147   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.967  11.480   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.427   8.813   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.967   6.146   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.047   6.146   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   19                                                  
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   12    6                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0029894
HETATM    1  O1  UNL     1       5.022  -0.781  -0.503  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.932  -0.050  -0.041  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.245   0.442  -1.126  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.135   1.201  -0.686  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.200   0.218  -0.018  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.086   0.631   0.075  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.033  -0.104  -0.596  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.627   0.721  -1.525  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.952   0.428  -1.786  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.832   0.591  -0.561  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.765  -0.449  -0.603  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.028   0.393   0.716  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.354   1.565   1.027  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.003  -0.675   0.416  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.560  -1.870   0.023  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.856  -0.193   1.270  1.00  0.00           C  
HETATM   17  O8  UNL     1       2.337   0.892   2.005  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.116  -0.963   0.836  1.00  0.00           C  
HETATM   19  O9  UNL     1       2.787  -2.156   0.222  1.00  0.00           O  
HETATM   20  H1  UNL     1       5.836  -0.224  -0.604  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.275   0.793   0.602  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.573   1.891   0.094  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.673   1.750  -1.506  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.200  -0.701  -0.673  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.614  -0.971  -1.148  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.310   1.185  -2.520  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.092  -0.557  -2.280  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.399   1.536  -0.562  1.00  0.00           H  
HETATM   29  H10 UNL     1      -5.550  -0.249  -0.018  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.672   0.115   1.564  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.632   2.300   0.450  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.447  -0.857   1.354  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.820  -2.377   0.858  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.245  -0.882   1.879  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.361   0.730   2.964  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.709  -1.163   1.755  1.00  0.00           H  
HETATM   37  H18 UNL     1       3.275  -2.161  -0.662  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3   18   21
CONECT    3    4
CONECT    4    5   22   23
CONECT    5    6   16   24
CONECT    6    7
CONECT    7    8   14   25
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   11   12   28
CONECT   11   29
CONECT   12   13   14   30
CONECT   13   31
CONECT   14   15   32
CONECT   15   33
CONECT   16   17   18   34
CONECT   17   35
CONECT   18   19   36
CONECT   19   37
END

HMDB0029894
     RDKit          3D
Xylobiose
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.0220   -0.7806   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.0505   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    0.4417   -1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.2014   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.2184   -0.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0855    0.6312    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.1036   -0.5958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6269    0.7214   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    0.4282   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    0.5906   -0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7652   -0.4489   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.3933    0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3544    1.5649    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.6753    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5604   -1.8704    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.1929    1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3366    0.8922    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -0.9628    0.8358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7871   -2.1556    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357   -0.2244   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    0.7931    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.8911    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.7496   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.7013   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.9706   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    1.1848   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -0.5569   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    1.5365   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -0.2494   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    0.1152    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    2.2997    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.8568    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -2.3768    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.8817    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.7295    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -1.1628    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.1612   -0.6620 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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  2  1  0
 14  7  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  6
  7 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  1
 17 35  1  0
 18 36  1  1
 19 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4-beta-Xylobiose	HMDB
4-O-beta-D-Xylopyranosyl-D-xylose	HMDB
D-Xylose, 4-O-beta-D-xylopyranosyl- (9ci)	HMDB
Xylobiose (6ci,7ci,8ci)	HMDB
beta-D-Xylose OF xylobiose	HMDB
4-O-b-D-Xylopyranosyl-L-arabinose	HMDB
4-O-Β-D-xylopyranosyl-L-arabinose	HMDB
Xylobiose	MeSH

Chemical Formula

C₁₀H₁₈O₉

Average Molecular Weight

282.2445

Monoisotopic Molecular Weight

282.095082174

IUPAC Name

(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

6860-47-5

SMILES

O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1

InChI Key

LGQKSQQRKHFMLI-BIDIDBDVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0029894)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 190 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	166.93	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	627 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.4	ChemAxon
logS	0.35	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.41 m³·mol⁻¹	ChemAxon
Polarizability	25.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.207	31661259
DarkChem	[M-H]-	158.149	31661259
DeepCCS	[M+H]+	164.43	30932474
DeepCCS	[M-H]-	162.034	30932474
DeepCCS	[M-2H]-	196.738	30932474
DeepCCS	[M+Na]+	171.194	30932474
AllCCS	[M+H]+	165.6	32859911
AllCCS	[M+H-H2O]+	162.2	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	161.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xylobiose	O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2810.0	Standard polar	33892256
Xylobiose	O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2594.5	Standard non polar	33892256
Xylobiose	O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2445.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xylobiose,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2356.2	Semi standard non polar	33892256
Xylobiose,1TMS,isomer #2	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2359.8	Semi standard non polar	33892256
Xylobiose,1TMS,isomer #3	C[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	2339.9	Semi standard non polar	33892256
Xylobiose,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)COC(O)[C@@H]1O	2336.6	Semi standard non polar	33892256
Xylobiose,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O	2351.7	Semi standard non polar	33892256
Xylobiose,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@@H]1O	2355.2	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #1	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2403.3	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	2367.6	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #11	C[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	2375.2	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C	2367.4	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	2357.4	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C)OC[C@@H](O)[C@@H]1O	2365.6	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	2362.8	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	2386.0	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	2373.3	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O	2373.0	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C	2371.9	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #6	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@H]1O	2386.7	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #7	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	2396.0	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #8	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O	2356.8	Semi standard non polar	33892256
Xylobiose,2TMS,isomer #9	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C	2364.3	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #1	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@H]1O	2342.4	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	2287.6	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #11	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	2346.9	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #12	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O	2337.3	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #13	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C	2340.2	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #14	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2318.8	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #15	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2341.9	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #16	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2288.9	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #17	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C	2338.2	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #18	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	2347.9	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C	2332.1	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #2	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	2359.6	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2311.1	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #3	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O	2328.2	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #4	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C	2355.9	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O	2340.4	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O	2356.6	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C	2331.7	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2311.9	Semi standard non polar	33892256
Xylobiose,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2302.3	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #1	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	2301.0	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2256.0	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #11	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2329.8	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #12	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2334.0	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #13	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2346.3	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #14	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2288.2	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C	2327.3	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #2	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O	2342.1	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #3	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C	2339.0	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #4	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2323.7	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #5	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2354.7	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #6	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2310.7	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	2314.8	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C	2325.9	Semi standard non polar	33892256
Xylobiose,4TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C	2332.7	Semi standard non polar	33892256
Xylobiose,5TMS,isomer #1	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2328.2	Semi standard non polar	33892256
Xylobiose,5TMS,isomer #2	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2323.9	Semi standard non polar	33892256
Xylobiose,5TMS,isomer #3	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2352.6	Semi standard non polar	33892256
Xylobiose,5TMS,isomer #4	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2337.5	Semi standard non polar	33892256
Xylobiose,5TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C	2329.1	Semi standard non polar	33892256
Xylobiose,5TMS,isomer #6	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2335.1	Semi standard non polar	33892256
Xylobiose,6TMS,isomer #1	C[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2382.9	Semi standard non polar	33892256
Xylobiose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2615.1	Semi standard non polar	33892256
Xylobiose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2591.6	Semi standard non polar	33892256
Xylobiose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	2588.0	Semi standard non polar	33892256
Xylobiose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)COC(O)[C@@H]1O	2593.5	Semi standard non polar	33892256
Xylobiose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O	2606.6	Semi standard non polar	33892256
Xylobiose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@@H]1O	2604.4	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2840.4	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H]1O	2803.4	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O	2814.6	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	2798.0	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O	2800.7	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC[C@@H](O)[C@@H]1O	2814.8	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	2793.3	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O	2824.6	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2825.9	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2807.8	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2812.8	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O)[C@H]1O	2828.3	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2834.9	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2796.1	Semi standard non polar	33892256
Xylobiose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2787.0	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O)[C@H]1O	3036.9	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3009.9	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3021.4	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3016.5	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3008.3	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3031.8	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3021.5	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2995.1	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3038.8	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3025.9	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3051.2	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3041.5	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3008.9	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3034.2	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3024.8	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C(O)OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H]1O	3034.0	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3033.9	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3051.3	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3023.6	Semi standard non polar	33892256
Xylobiose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3022.6	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3221.3	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3210.1	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3212.7	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3214.4	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3207.8	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3219.8	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3239.0	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3219.0	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3217.6	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3221.9	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3224.4	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3225.6	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CO[C@@H](O[C@H]2COC(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3232.2	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3242.3	Semi standard non polar	33892256
Xylobiose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3242.6	Semi standard non polar	33892256
Xylobiose,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3378.2	Semi standard non polar	33892256
Xylobiose,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3383.2	Semi standard non polar	33892256
Xylobiose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3382.9	Semi standard non polar	33892256
Xylobiose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3390.9	Semi standard non polar	33892256
Xylobiose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)COC(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3399.3	Semi standard non polar	33892256
Xylobiose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3387.6	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 - Xylobiose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hu3-3590000000-895d8f83bcc05dde2c6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylobiose GC-MS (5 TMS) - 70eV, Positive	splash10-004i-3132159000-e430c7015eb6bdcbf95d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xylobiose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Xylobiose 10V, Positive-QTOF	splash10-00lr-0690000000-7e0b96071ea8e258a681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 20V, Positive-QTOF	splash10-001i-0930000000-0298f1c530843962ba39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 40V, Positive-QTOF	splash10-0fz9-9810000000-409cb48c90f197032442	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 10V, Negative-QTOF	splash10-001i-3980000000-602e39bed8659f8e84be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 20V, Negative-QTOF	splash10-001j-2920000000-79d32d1d437f66e9389a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 40V, Negative-QTOF	splash10-0006-9300000000-d0cdc59c210bf7646d88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 10V, Positive-QTOF	splash10-001i-0190000000-6ffc1d5355b86d74ae3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 20V, Positive-QTOF	splash10-03di-9500000000-a89615a5abcabd50d747	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 40V, Positive-QTOF	splash10-02t9-9500000000-bcb6d6e05e3891b40f03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 10V, Negative-QTOF	splash10-001m-0940000000-63789ea54e53793e1b1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 20V, Negative-QTOF	splash10-0a4m-9520000000-2cb72f7408c9f7e68407	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xylobiose 40V, Negative-QTOF	splash10-052f-9000000000-0f1e26af5e1ac75212b5	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Xylobiose

METLIN ID

Not Available

PubChem Compound

131750922

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1807071

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 Xylobiose (HMDB0029894)

MOL for HMDB0029894 (Xylobiose)

3D MOL for HMDB0029894 (Xylobiose)

3D SDF for HMDB0029894 (Xylobiose)

3D-SDF for HMDB0029894 (Xylobiose)

PDB for HMDB0029894 (Xylobiose)

3D PDB for HMDB0029894 (Xylobiose)

SMILES for HMDB0029894 (Xylobiose)

INCHI for HMDB0029894 (Xylobiose)

Structure for HMDB0029894 (Xylobiose)

3D Structure for HMDB0029894 (Xylobiose)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra