Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:31 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029917

Secondary Accession Numbers

HMDB29917

Metabolite Identification

Common Name

2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose

Description

2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose.

Structure

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

HMDB0029917
     RDKit          3D
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose
 43 44  0  0  0  0  0  0  0  0999 V2000
   -5.2188    0.8263   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.8700   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -0.3088   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.6973    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -0.4801    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.9671    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.3219    2.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.0320    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.1627    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.3310    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5723    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.6693    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.5328    2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -0.8397    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.6762    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    0.2113   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    1.4784    0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.0471   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.3439   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5884   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.8366   -2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.2426   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.5052   -1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515    0.1568   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    0.7052   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    1.8664   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -1.0987   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.7975    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.2630    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -1.2272   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.5646   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5324    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    1.2274    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -1.6658   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.2553   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -0.2185    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    1.4923    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.3544   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    1.8037   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    1.5478   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    1.6629   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    0.1893   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.8511   -2.8391 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

  Mrv0541 05061304542D          

 23 24  0  0  0  0            999 V2000
    1.3479   -1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -4.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -2.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -4.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -2.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -4.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -3.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -5.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -5.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -5.8703    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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029917

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(2-13)21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18)

> <INCHI_KEY>
YCJXYWPWBLPNQR-UHFFFAOYSA-N

> <FORMULA>
C12H20O11

> <MOLECULAR_WEIGHT>
340.2806

> <EXACT_MASS>
340.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.675042318680685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.10963888

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.282166212251182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.273786699267552

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981146469677439

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
66.9928

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029917
     RDKit          3D
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose
 43 44  0  0  0  0  0  0  0  0999 V2000
   -5.2188    0.8263   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.8700   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -0.3088   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.6973    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -0.4801    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.9671    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.3219    2.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.0320    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.1627    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.3310    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5723    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.6693    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.5328    2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -0.8397    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.6762    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    0.2113   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    1.4784    0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.0471   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.3439   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5884   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.8366   -2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.2426   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.5052   -1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515    0.1568   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    0.7052   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    1.8664   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -1.0987   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.7975    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.2630    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -1.2272   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.5646   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5324    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    1.2274    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -1.6658   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.2553   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -0.2185    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    1.4923    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.3544   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    1.8037   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    1.5478   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    1.6629   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    0.1893   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.8511   -2.8391 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
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  O   UNK     0       2.516  -2.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.850  -3.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -4.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.604  -5.755   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.080  -7.220   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.175  -8.466   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.560  -5.280   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.096  -5.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  -7.220   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.525  -8.466   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.057  -8.305   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.683  -6.898   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.372  -5.169   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.936  -4.084   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.841  -5.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.215  -6.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.120  -7.983   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.651  -7.822   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.278  -6.415   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.398 -10.636   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.493  -9.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.962  -9.551   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.335 -10.958   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   16                                                       
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15   13   14   16                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   17   20   22                                                  
CONECT   22   11   21   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0029917
HETATM    1  C1  UNL     1      -5.219   0.826  -0.713  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.887   0.870  -0.402  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.191  -0.309  -0.522  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.560  -0.697   0.762  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.478  -0.480   1.897  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.633  -0.967   1.999  1.00  0.00           O  
HETATM    7  O3  UNL     1      -3.085   0.322   2.973  1.00  0.00           O  
HETATM    8  O4  UNL     1      -1.376  -0.032   1.038  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.445  -0.163   0.012  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.769   0.331   0.432  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.802  -0.572   0.353  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.551  -0.669   1.649  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.400   0.533   2.362  1.00  0.00           O  
HETATM   14  O7  UNL     1       3.881  -0.840   1.383  1.00  0.00           O  
HETATM   15  C8  UNL     1       4.121  -0.676   0.052  1.00  0.00           C  
HETATM   16  C9  UNL     1       5.311   0.211  -0.242  1.00  0.00           C  
HETATM   17  O8  UNL     1       5.172   1.478   0.262  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.902  -0.047  -0.575  1.00  0.00           C  
HETATM   19  O9  UNL     1       2.900   1.344  -0.406  1.00  0.00           O  
HETATM   20  C11 UNL     1      -1.018   0.588  -1.173  1.00  0.00           C  
HETATM   21  O10 UNL     1      -0.082   0.837  -2.157  1.00  0.00           O  
HETATM   22  C12 UNL     1      -2.185  -0.243  -1.668  1.00  0.00           C  
HETATM   23  O11 UNL     1      -1.707  -1.505  -1.989  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.851   0.157  -0.143  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.302   0.705  -1.813  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.617   1.866  -0.519  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.905  -1.099  -0.829  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.302  -1.798   0.782  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.133   0.263   3.326  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.344  -1.227  -0.318  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.484  -1.565  -0.042  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.168  -1.532   2.251  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.998   1.227   1.793  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.293  -1.666  -0.419  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.482   0.255  -1.330  1.00  0.00           H  
HETATM   36  H13 UNL     1       6.249  -0.218   0.196  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.253   1.492   1.250  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.748  -0.354  -1.616  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.319   1.804  -1.167  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.412   1.548  -0.772  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.347   1.663  -2.646  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.657   0.189  -2.547  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.066  -1.851  -2.839  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   22   27
CONECT    4    5    8   28
CONECT    5    6    6    7
CONECT    7   29
CONECT    8    9
CONECT    9   10   20   30
CONECT   10   11
CONECT   11   12   18   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15
CONECT   15   16   18   34
CONECT   16   17   35   36
CONECT   17   37
CONECT   18   19   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   43
END

HMDB0029917
     RDKit          3D
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose
 43 44  0  0  0  0  0  0  0  0999 V2000
   -5.2188    0.8263   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.8700   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -0.3088   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.6973    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -0.4801    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.9671    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.3219    2.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.0320    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.1627    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.3310    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5723    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.6693    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.5328    2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -0.8397    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.6762    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    0.2113   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    1.4784    0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.0471   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.3439   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5884   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.8366   -2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.2426   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.5052   -1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515    0.1568   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    0.7052   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    1.8664   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -1.0987   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.7975    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.2630    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -1.2272   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.5646   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5324    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    1.2274    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -1.6658   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.2553   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -0.2185    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    1.4923    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.3544   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    1.8037   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    1.5478   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    1.6629   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    0.1893   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.8511   -2.8391 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose, 9ci, 8ci	HMDB
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₂H₂₀O₁₁

Average Molecular Weight

340.2806

Monoisotopic Molecular Weight

340.100561482

IUPAC Name

6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

Traditional Name

6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

CAS Registry Number

7382-52-7

SMILES

COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O

InChI Identifier

InChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(2-13)21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18)

InChI Key

YCJXYWPWBLPNQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyran
Oxane
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0029917)

Source

Endogenous

Endogenous (HMDB: HMDB0029917)

Plant

Poaceae (HMDB: HMDB0029917)

Exogenous

Food

Food (HMDB: HMDB0029917)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0029917)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	336 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-0.01	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.99 m³·mol⁻¹	ChemAxon
Polarizability	30.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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]+	179.408	31661259
DarkChem	[M-H]-	172.752	31661259
DeepCCS	[M+H]+	176.028	30932474
DeepCCS	[M-H]-	173.67	30932474
DeepCCS	[M-2H]-	206.557	30932474
DeepCCS	[M+Na]+	182.121	30932474
AllCCS	[M+H]+	176.9	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	179.6	32859911
AllCCS	[M+Na]+	180.4	32859911
AllCCS	[M-H]-	174.4	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose	COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O	4276.8	Standard polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose	COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O	2832.2	Standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose	COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O	2760.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #1	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C	2784.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #2	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O	2787.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #3	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O	2833.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #4	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O	2801.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O	2814.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O	2769.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C	2743.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #10	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O	2744.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #11	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O	2807.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #12	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O	2799.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O	2732.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #14	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2793.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O	2752.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #2	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C	2806.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #3	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2787.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #4	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2801.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2787.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O	2735.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #7	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O	2804.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #8	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2788.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TMS,isomer #9	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2800.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C	2662.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #10	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2752.6	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O	2654.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2662.6	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2670.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #14	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2730.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #15	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2719.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #16	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2744.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #17	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O	2654.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #18	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O	2654.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #19	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2713.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2663.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #20	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2671.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2681.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2655.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2744.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #6	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2736.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #7	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2733.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #8	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2752.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TMS,isomer #9	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2734.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2554.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #10	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2696.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2580.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2583.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2606.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #14	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2626.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2556.6	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2565.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2570.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2589.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #5	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2602.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2616.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #7	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2626.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #8	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2670.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TMS,isomer #9	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2662.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2430.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2455.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2453.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2486.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2501.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,5TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2447.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,6TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2416.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #1	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3066.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #2	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3057.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #3	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O	3086.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #4	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3048.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #5	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3081.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,1TBDMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O	3038.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3216.6	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #10	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O	3218.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #11	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3221.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #12	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3253.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3187.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #14	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3197.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3218.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #2	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3262.6	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #3	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3216.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #4	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3249.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #5	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3227.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3207.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #7	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3253.6	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #8	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3197.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,2TBDMS,isomer #9	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3240.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3365.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #10	COC1C(C(=O)O)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3361.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3372.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3352.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3357.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #14	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3372.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #15	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3358.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #16	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3347.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #17	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3356.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #18	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3344.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #19	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3340.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3353.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #20	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3341.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3357.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3357.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #5	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3382.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #6	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3373.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #7	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3379.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #8	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3362.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,3TBDMS,isomer #9	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3353.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3502.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #10	COC1C(C(=O)O)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3486.7	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3512.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3476.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3496.5	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #14	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3470.3	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3446.8	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3469.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3488.2	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3491.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #5	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3494.9	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3480.0	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #7	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3476.4	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #8	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3510.1	Semi standard non polar	33892256
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose,4TBDMS,isomer #9	COC1C(C(=O)O)OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3479.9	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 - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9533000000-ed70a86fcdb9005192c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose GC-MS (4 TMS) - 70eV, Positive	splash10-03di-4911235000-0826bcaa98004d4e363b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 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 - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Positive-QTOF	splash10-0ff3-1905000000-296252845f0364d2fb93	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Positive-QTOF	splash10-0f89-0900000000-296cc91ac1b4f8ba0b36	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Positive-QTOF	splash10-001l-7900000000-b0fc9c14a8a67cf94821	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Negative-QTOF	splash10-053j-2944000000-81f5fb80de441f38c2d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Negative-QTOF	splash10-053b-1920000000-9be3cda9baa745ce8dfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Negative-QTOF	splash10-03e9-3910000000-f7614bef0975f589d250	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Negative-QTOF	splash10-000i-0096000000-bed042b25be65c4d6fcd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Negative-QTOF	splash10-0aor-4963000000-6ec9391b772df5e8c01c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Negative-QTOF	splash10-0a4l-9420000000-3e4d2373876fd75cc49d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 10V, Positive-QTOF	splash10-006x-0109000000-db97ae3ff7c06a7f35ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 20V, Positive-QTOF	splash10-014i-0191000000-b01e899dfc56416810ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose 40V, Positive-QTOF	splash10-014j-9450000000-cb5c2a1a2cc996c91e46	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB001173

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750923

PDB ID

Not Available

ChEBI ID

175309

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose (HMDB0029917)

MOL for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D MOL for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D SDF for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D-SDF for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

PDB for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D PDB for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

SMILES for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

INCHI for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

Structure for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D Structure for HMDB0029917 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes