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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:25:43 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039888

Secondary Accession Numbers

HMDB39888

Metabolite Identification

Common Name

3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose

Description

3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 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. 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose has been detected, but not quantified in, fruits. This could make 3-O-(4-O-methyl-a-D-glucopyranuronosyl)-L-arabinose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose.

Structure

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

HMDB0039888
     RDKit          3D
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.0116    0.2897    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.0659    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.2455    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -1.1264    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.8775   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -2.3567   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.1042   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -0.9939    0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.2994   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.1238    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.4835   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.4470   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.7528   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.5030    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.1887   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.0451    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.5801    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.2798    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.8648    1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.8482   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.5659   -2.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.2823   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.4397    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.1131    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.3528    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -0.4240    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.5364    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.6916    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -2.8231   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.0529   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.1975   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.6512   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    2.1889   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    2.4911   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    2.0544    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   -1.9973    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.1638    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -2.3796    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.9579    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    1.7317   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.4518   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.6003   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    2.1524    1.2571 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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 13 34  1  0
 14 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 05061311282D          

 23 24  0  0  0  0            999 V2000
    6.4892    3.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    2.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    7.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    5.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    4.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    4.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    6.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    5.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    4.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    1.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    3.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  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
 18 19  1  0  0  0  0
 18 22  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>
HMDB0039888

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OEOHLRSMFNNTBF-UHFFFAOYSA-N

> <FORMULA>
C12H20O11

> <MOLECULAR_WEIGHT>
340.2806

> <EXACT_MASS>
340.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.343518469120056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,5-dihydroxy-2-(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>
11.268432455743746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3216395685364777

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981433695672358

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
66.9928

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039888
     RDKit          3D
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.0116    0.2897    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.0659    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.2455    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -1.1264    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.8775   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -2.3567   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.1042   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -0.9939    0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.2994   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.1238    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.4835   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.4470   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.7528   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.5030    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.1887   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.0451    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.5801    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.2798    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.8648    1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.8482   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.5659   -2.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.2823   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.4397    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.1131    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.3528    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -0.4240    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.5364    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.6916    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -2.8231   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.0529   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.1975   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.6512   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    2.1889   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    2.4911   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    2.0544    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   -1.9973    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.1638    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -2.3796    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.9579    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    1.7317   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.4518   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.6003   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    2.1524    1.2571 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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 13 34  1  0
 14 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      12.113   6.403   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.834   3.751   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.208   5.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.676   5.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.771   4.073   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.398   2.666   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.492   1.420   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.567  13.449   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.567  11.909   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.813  11.004   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.337   9.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.242   8.293   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.774   8.454   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.857  11.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.321  11.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.797   9.539   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.892   8.293   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.518   6.886   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.050   6.725   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.335   2.988   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.240   4.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.613   5.641   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.082   5.801   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    9   14   16                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19    4   18                                                       
CONECT   20   21                                                            
CONECT   21    5   20   22                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039888
HETATM    1  C1  UNL     1       5.012   0.290   1.151  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.173   0.066   0.073  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.831   0.245   0.361  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.195  -1.126   0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.640  -1.878  -0.911  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.801  -2.357  -1.711  1.00  0.00           O  
HETATM    7  O3  UNL     1       3.974  -2.104  -1.207  1.00  0.00           O  
HETATM    8  O4  UNL     1       0.854  -0.994   0.405  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.196  -0.299  -0.571  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.027   0.124   0.003  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.119  -0.483  -0.550  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.201   0.447  -0.974  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.192   1.753  -0.223  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.351   1.503   1.120  1.00  0.00           O  
HETATM   15  O7  UNL     1      -4.396  -0.189  -0.763  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.273  -1.045   0.304  1.00  0.00           C  
HETATM   17  O8  UNL     1      -4.913  -0.580   1.464  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.816  -1.280   0.546  1.00  0.00           C  
HETATM   19  O9  UNL     1      -2.415  -0.865   1.807  1.00  0.00           O  
HETATM   20  C11 UNL     1       0.909   0.848  -1.158  1.00  0.00           C  
HETATM   21  O10 UNL     1       1.161   0.566  -2.521  1.00  0.00           O  
HETATM   22  C12 UNL     1       2.156   1.282  -0.456  1.00  0.00           C  
HETATM   23  O11 UNL     1       1.948   2.440   0.300  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.047   0.113   0.787  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.999   1.353   1.493  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.853  -0.424   1.981  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.771   0.536   1.432  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.568  -1.692   1.167  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.444  -2.823  -0.672  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.106  -1.053  -1.357  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.839  -1.198  -1.349  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.116   0.651  -2.066  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.162   2.189  -0.381  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.888   2.491  -0.627  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.762   2.054   1.703  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.808  -1.997   0.009  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.769  -0.164   1.215  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.620  -2.380   0.436  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.145  -0.958   2.446  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.226   1.732  -1.191  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.403   1.452  -2.931  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.876   1.600  -1.265  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.881   2.152   1.257  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   15   32
CONECT   13   14   33   34
CONECT   14   35
CONECT   15   16
CONECT   16   17   18   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

HMDB0039888
     RDKit          3D
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.0116    0.2897    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.0659    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.2455    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -1.1264    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.8775   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -2.3567   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -2.1042   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -0.9939    0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.2994   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.1238    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.4835   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.4470   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.7528   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.5030    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.1887   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.0451    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.5801    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.2798    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.8648    1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.8482   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.5659   -2.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.2823   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.4397    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.1131    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.3528    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -0.4240    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.5364    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.6916    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -2.8231   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.0529   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.1975   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.6512   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    2.1889   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    2.4911   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    2.0544    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   -1.9973    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.1638    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -2.3796    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.9579    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    1.7317   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.4518   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.6003   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    2.1524    1.2571 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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 13 34  1  0
 14 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
6-{[4,5-dihydroxy-2-(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-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

OEOHLRSMFNNTBF-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: HMDB0039888)

Source

Exogenous

Exogenous (HMDB: HMDB0039888)

Food

Food (HMDB: HMDB0039888)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039888)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039888)

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	335 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-0.01	ALOGPS
pKa (Strongest Acidic)	3.32	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	31.34 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]+	177.152	31661259
DarkChem	[M-H]-	172.354	31661259
DeepCCS	[M+H]+	174.706	30932474
DeepCCS	[M-H]-	172.348	30932474
DeepCCS	[M-2H]-	205.234	30932474
DeepCCS	[M+Na]+	180.799	30932474
AllCCS	[M+H]+	176.7	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	173.7	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose	COC1C(O)C(O)C(OC2C(CO)OC(O)C2O)OC1C(O)=O	4249.0	Standard polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose	COC1C(O)C(O)C(OC2C(CO)OC(O)C2O)OC1C(O)=O	2838.4	Standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose	COC1C(O)C(O)C(OC2C(CO)OC(O)C2O)OC1C(O)=O	2753.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TMS,isomer #1	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O)C(O)C1O[Si](C)(C)C	2769.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TMS,isomer #2	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C)C1O	2770.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TMS,isomer #3	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O)C1O	2792.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TMS,isomer #4	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O)C1O	2815.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O)C1O	2812.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O)C1O	2766.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O)C1O[Si](C)(C)C	2738.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #10	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O)C1O	2728.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #11	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O)C1O	2804.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #12	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O)C1O	2799.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O)C1O	2749.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #14	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2812.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O)C1O	2753.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #2	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O)C1O[Si](C)(C)C	2781.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #3	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2797.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #4	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2799.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2769.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C)C1O	2729.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #7	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O[Si](C)(C)C)C1O	2779.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #8	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2797.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TMS,isomer #9	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2797.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O)C1O[Si](C)(C)C	2666.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #10	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2751.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O[Si](C)(C)C)C1O	2665.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2653.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2672.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #14	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2737.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #15	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2750.6	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #16	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2727.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #17	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O)C1O	2664.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #18	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O)C1O	2678.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #19	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2726.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2659.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #20	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2660.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2681.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2659.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2751.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #6	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2761.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #7	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2735.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #8	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2744.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TMS,isomer #9	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2735.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2553.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #10	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2669.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2579.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2608.6	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2591.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #14	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2636.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2563.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2592.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2607.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2569.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #5	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2563.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2616.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #7	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2637.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #8	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2670.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TMS,isomer #9	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2698.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,5TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2432.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,5TMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2453.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,5TMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2488.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,5TMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2457.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,5TMS,isomer #5	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2505.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,5TMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2448.6	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,6TMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C)OC(OC2C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2420.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TBDMS,isomer #1	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3041.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TBDMS,isomer #2	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3034.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TBDMS,isomer #3	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O)C1O	3028.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TBDMS,isomer #4	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3080.6	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TBDMS,isomer #5	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3077.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,1TBDMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O)C1O	3032.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3200.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #10	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O)C1O	3170.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #11	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3223.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #12	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3209.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3214.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #14	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3259.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3218.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #2	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3189.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #3	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3260.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #4	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3248.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #5	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3204.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3192.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #7	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3175.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #8	COC1C(C(=O)O)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3251.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,2TBDMS,isomer #9	COC1C(C(=O)O)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3238.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3351.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #10	COC1C(C(=O)O)OC(OC2C(CO)OC(O)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	3359.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3345.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3356.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3356.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #14	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3377.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #15	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3357.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #16	COC1C(C(=O)O)OC(OC2C(CO)OC(O[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	3363.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #17	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3360.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #18	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3348.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #19	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3352.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3351.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #20	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3350.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3358.6	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3335.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #5	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3385.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #6	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3370.2	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #7	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3344.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #8	COC1C(C(=O)O)OC(OC2C(CO)OC(O[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	3378.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,3TBDMS,isomer #9	COC1C(C(=O)O)OC(OC2C(CO)OC(O[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	3366.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #1	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3499.6	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #10	COC1C(C(=O)O)OC(OC2C(CO)OC(O[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	3484.7	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #11	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3510.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #12	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3502.0	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #13	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O[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	3480.9	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #14	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[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	3479.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #15	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3453.6	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #2	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3498.4	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #3	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3496.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #4	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O[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	3470.8	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #5	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O[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	3472.5	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #6	COC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2C(CO)OC(O)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	3480.3	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #7	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[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	3485.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #8	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O[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	3508.1	Semi standard non polar	33892256
3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose,4TBDMS,isomer #9	COC1C(C(=O)O)OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(O)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	3492.0	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 - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-8986000000-0a5364035937bc571a49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose GC-MS (4 TMS) - 70eV, Positive	splash10-03di-5930346000-95d504765bf070d0563c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 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 - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 10V, Positive-QTOF	splash10-0ff3-0916000000-c65c877103194ef7fb29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 20V, Positive-QTOF	splash10-0f89-0901000000-58542c9165e5e37ae648	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 40V, Positive-QTOF	splash10-001i-5900000000-2c15110bff75aa98d34a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 10V, Negative-QTOF	splash10-000j-1946000000-29cb6c3c84a7ebba45a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 20V, Negative-QTOF	splash10-000t-1921000000-5fca9ac8c15cc1b20027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 40V, Negative-QTOF	splash10-06sj-4900000000-62debe12bd2f049d0ff4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 10V, Positive-QTOF	splash10-006x-0915000000-6496207a57dd5d7faa4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 20V, Positive-QTOF	splash10-007o-2901000000-1c31dcb4f7788c57793e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 40V, Positive-QTOF	splash10-053u-8940000000-ac3ab89be383cdfd42e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 10V, Negative-QTOF	splash10-000i-0019000000-2dca6f77f0015f74eb38	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 20V, Negative-QTOF	splash10-0bwi-3931000000-2b0abcd83f7c42063cb0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose 40V, Negative-QTOF	splash10-060c-9520000000-23d471d037a03410027d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB019547

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

131752744

PDB ID

Not Available

ChEBI ID

175313

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose (HMDB0039888)

MOL for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

3D MOL for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

3D SDF for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

3D-SDF for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

PDB for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

3D PDB for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

SMILES for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

INCHI for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

Structure for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

3D Structure for HMDB0039888 (3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra