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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:18:50 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040737

Secondary Accession Numbers

HMDB40737

Metabolite Identification

Common Name

Aldobiouronic acid D3

Description

Aldobiouronic acid D3, also known as aldobiouronate D3, 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. Aldobiouronic acid D3 has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make aldobiouronic acid D3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Aldobiouronic acid D3.

Structure

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

HMDB0040737
     RDKit          3D
Aldobiouronic acid D3
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.6954    2.1041   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.3168   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.8292   -1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.1394   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -0.4579   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.1864    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -0.3828    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.7538    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.5576    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    1.5326    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.6811    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.6746    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.3471   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -0.2813   -1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    0.9572   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.3341   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.0895    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.2802    2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.7779    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -2.8185   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -0.7219   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.2637    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    1.9426   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.6162   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.8821    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.6537    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.6624    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.5336    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -0.0115    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -1.7133    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.1511   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -0.0494   -2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    1.7333   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    1.9237   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.8558    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.5993    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -2.2210    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -2.8300   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -1.1910   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.1023    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 15  8  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

  Mrv0541 05061312052D          

 22 23  0  0  0  0            999 V2000
   -4.5529   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -4.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -2.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -4.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  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
  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 21  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 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040737

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O11/c12-2-1-20-10(19)8(3(2)13)22-11-6(16)4(14)5(15)7(21-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)

> <INCHI_KEY>
KPPOIQPQTVLBFD-UHFFFAOYSA-N

> <FORMULA>
C11H18O11

> <MOLECULAR_WEIGHT>
326.254

> <EXACT_MASS>
326.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
28.425998268853114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(2,4,5-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.7527653836666657

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.28128700216274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2459322988558235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268686626569217

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
62.2416

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(2,4,5-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040737
     RDKit          3D
Aldobiouronic acid D3
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.6954    2.1041   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.3168   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.8292   -1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.1394   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -0.4579   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.1864    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -0.3828    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.7538    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.5576    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    1.5326    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.6811    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.6746    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.3471   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -0.2813   -1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    0.9572   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.3341   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.0895    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.2802    2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.7779    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -2.8185   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -0.7219   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.2637    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    1.9426   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.6162   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.8821    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.6537    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.6624    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.5336    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -0.0115    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -1.7133    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.1511   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -0.0494   -2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    1.7333   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    1.9237   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.8558    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.5993    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -2.2210    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -2.8300   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -1.1910   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.1023    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 15  8  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  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  C   UNK     0      -8.499  -5.445   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.499  -3.905   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -8.499  -8.525   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.832  -7.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.832  -6.215   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.166  -5.445   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.831  -8.525   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.165  -7.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.165  -6.215   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.831  -5.445   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.831  -3.905   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.165  -3.135   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -9.832  -1.595   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.499   0.715   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.499  -0.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.165  -1.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.831  -0.825   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.831   0.715   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.164  -0.825   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.498  -1.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.498  -3.135   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.164  -3.905   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1                                                            
CONECT    3    4    8                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   16                                                       
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15   13   14   16                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   17   19   21                                                  
CONECT   21   11   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0040737
HETATM    1  O1  UNL     1       1.695   2.104  -1.419  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.665   1.317  -1.462  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.924   1.829  -1.677  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.443  -0.139  -1.282  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.121  -0.458  -1.079  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.681  -0.186   0.214  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.692  -0.383   0.265  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.410   0.754   0.544  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.314   0.558   1.770  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.308   1.533   1.712  1.00  0.00           O  
HETATM   11  O6  UNL     1      -2.927  -0.681   1.616  1.00  0.00           O  
HETATM   12  C6  UNL     1      -3.788  -0.675   0.547  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.141  -0.347  -0.763  1.00  0.00           C  
HETATM   14  O7  UNL     1      -4.125  -0.281  -1.742  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.386   0.957  -0.624  1.00  0.00           C  
HETATM   16  O8  UNL     1      -1.742   1.334  -1.775  1.00  0.00           O  
HETATM   17  C9  UNL     1       1.423  -1.089   1.169  1.00  0.00           C  
HETATM   18  O9  UNL     1       1.973  -0.280   2.189  1.00  0.00           O  
HETATM   19  C10 UNL     1       2.601  -1.778   0.510  1.00  0.00           C  
HETATM   20  O10 UNL     1       2.202  -2.818  -0.317  1.00  0.00           O  
HETATM   21  C11 UNL     1       3.371  -0.722  -0.241  1.00  0.00           C  
HETATM   22  O11 UNL     1       3.775   0.264   0.634  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.337   1.943  -2.584  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.741  -0.616  -2.258  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.922   0.882   0.417  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.812   1.654   0.689  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.768   0.662   2.705  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.762   1.534   2.609  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.659  -0.011   0.715  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.221  -1.713   0.471  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.391  -1.151  -0.988  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.752  -0.049  -2.613  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.102   1.733  -0.284  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.358   1.924  -2.306  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.765  -1.856   1.611  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.512   0.599   2.215  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.218  -2.221   1.328  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.703  -2.830  -1.188  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.265  -1.191  -0.693  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.320  -0.102   1.367  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   21   24
CONECT    5    6
CONECT    6    7   17   25
CONECT    7    8
CONECT    8    9   15   26
CONECT    9   10   11   27
CONECT   10   28
CONECT   11   12
CONECT   12   13   29   30
CONECT   13   14   15   31
CONECT   14   32
CONECT   15   16   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0040737
     RDKit          3D
Aldobiouronic acid D3
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.6954    2.1041   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.3168   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.8292   -1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.1394   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -0.4579   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.1864    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -0.3828    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.7538    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.5576    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    1.5326    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.6811    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.6746    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.3471   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -0.2813   -1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    0.9572   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.3341   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.0895    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.2802    2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.7779    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -2.8185   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -0.7219   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.2637    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    1.9426   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.6162   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.8821    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.6537    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.6624    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.5336    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -0.0115    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -1.7133    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.1511   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -0.0494   -2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    1.7333   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    1.9237   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.8558    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.5993    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -2.2210    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -2.8300   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -1.1910   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.1023    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  4  1  0
 15  8  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Aldobiouronate D3	Generator
2-O-(alpha-D-Glucopyranosyluronic acid)-D-xylose	HMDB
2-O-(Glucopyranosyluronic acid)xylose	HMDB
Ga-2X	HMDB
3,4,5-Trihydroxy-6-[(2,4,5-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₁H₁₈O₁₁

Average Molecular Weight

326.254

Monoisotopic Molecular Weight

326.084911418

IUPAC Name

3,4,5-trihydroxy-6-[(2,4,5-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(2,4,5-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

17676-51-6

SMILES

OC1COC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O

InChI Identifier

InChI=1S/C11H18O11/c12-2-1-20-10(19)8(3(2)13)22-11-6(16)4(14)5(15)7(21-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)

InChI Key

KPPOIQPQTVLBFD-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

O-glucuronide
1-o-glucuronide
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Hydroxy acid
Oxane
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0040737)

Source

Exogenous

Exogenous (HMDB: HMDB0040737)

Food

Food (HMDB: HMDB0040737)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0040737)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040737)

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	316 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.8	ChemAxon
logS	-0.01	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.24 m³·mol⁻¹	ChemAxon
Polarizability	28.43 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]+	175.162	31661259
DarkChem	[M-H]-	165.974	31661259
DeepCCS	[M+H]+	166.848	30932474
DeepCCS	[M-H]-	164.49	30932474
DeepCCS	[M-2H]-	197.375	30932474
DeepCCS	[M+Na]+	172.941	30932474
AllCCS	[M+H]+	173.5	32859911
AllCCS	[M+H-H2O]+	170.4	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.3	32859911
AllCCS	[M-H]-	168.1	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aldobiouronic acid D3	OC1COC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O	3999.3	Standard polar	33892256
Aldobiouronic acid D3	OC1COC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O	3103.6	Standard non polar	33892256
Aldobiouronic acid D3	OC1COC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O	2693.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aldobiouronic acid D3,1TMS,isomer #1	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O	2902.6	Semi standard non polar	33892256
Aldobiouronic acid D3,1TMS,isomer #2	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O	2874.5	Semi standard non polar	33892256
Aldobiouronic acid D3,1TMS,isomer #3	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(O)OCC(O)C2O)C(O)C1O	2871.7	Semi standard non polar	33892256
Aldobiouronic acid D3,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C1O	2869.1	Semi standard non polar	33892256
Aldobiouronic acid D3,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O)C1O	2887.5	Semi standard non polar	33892256
Aldobiouronic acid D3,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O	2851.1	Semi standard non polar	33892256
Aldobiouronic acid D3,1TMS,isomer #7	C[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O)C(O)C1O	2887.7	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #1	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O	2848.3	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #10	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	2826.0	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #11	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2850.6	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2832.4	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #13	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O)C1O	2829.2	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2835.8	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #15	C[Si](C)(C)OC1C(C(=O)O)OC(OC2C(O)OCC(O)C2O)C(O)C1O[Si](C)(C)C	2847.9	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #16	C[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	2852.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #17	C[Si](C)(C)OC1C(O)C(OC2C(O)OCC(O)C2O[Si](C)(C)C)OC(C(=O)O)C1O	2825.7	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2817.8	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #19	C[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O[Si](C)(C)C)OC(C(=O)O)C(O)C1O	2840.9	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2826.6	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2836.3	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2809.2	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #3	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C1O	2845.4	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #4	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C1O	2839.9	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #5	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C1O	2855.3	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #6	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O[Si](C)(C)C	2865.8	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #7	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O)C(O)C1O	2822.1	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O)C(O)C1O	2832.3	Semi standard non polar	33892256
Aldobiouronic acid D3,2TMS,isomer #9	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2839.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2800.0	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #10	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	2862.5	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #11	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	2856.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #12	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C	2879.4	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #13	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2862.6	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #14	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	2870.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #15	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2881.8	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2758.4	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #17	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2847.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #18	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	2846.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #19	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2847.7	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #2	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C1O	2864.1	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2826.6	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2790.5	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2826.3	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #23	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2867.1	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #24	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2859.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #25	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2864.7	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2744.8	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2776.5	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2775.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #29	C[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O[Si](C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2824.5	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #3	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C1O	2859.1	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #30	C[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2854.8	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #31	C[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2879.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #32	C[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2838.5	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2756.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2729.0	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2741.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #4	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C1O	2864.4	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #5	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O[Si](C)(C)C	2868.3	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2812.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2799.6	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2771.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2795.0	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2661.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #10	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2726.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2686.9	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2663.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2695.6	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2640.0	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2656.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2658.2	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #17	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2754.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #18	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	2781.9	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #19	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2760.6	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2665.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #20	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2738.6	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2659.0	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2642.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2670.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #24	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2741.0	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #25	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2737.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #26	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2710.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2666.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2687.2	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2693.3	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2653.7	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #30	C[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2777.3	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2662.6	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2664.7	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2674.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #34	C[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2747.6	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2634.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2678.2	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #5	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	2752.6	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #6	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	2725.2	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #7	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C	2758.9	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #8	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2706.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TMS,isomer #9	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	2725.3	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2608.1	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #10	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2635.8	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2587.6	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2631.3	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2606.5	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2597.4	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #15	C[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2695.3	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2557.6	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2601.0	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2581.0	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #19	C[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2681.7	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2569.3	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2643.2	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2606.4	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2614.9	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2567.2	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2604.9	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2582.3	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #7	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2673.5	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #8	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	2668.6	Semi standard non polar	33892256
Aldobiouronic acid D3,5TMS,isomer #9	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2669.3	Semi standard non polar	33892256
Aldobiouronic acid D3,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2497.2	Semi standard non polar	33892256
Aldobiouronic acid D3,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2524.2	Semi standard non polar	33892256
Aldobiouronic acid D3,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2530.1	Semi standard non polar	33892256
Aldobiouronic acid D3,6TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2534.2	Semi standard non polar	33892256
Aldobiouronic acid D3,6TMS,isomer #5	C[Si](C)(C)OC1COC(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2577.7	Semi standard non polar	33892256
Aldobiouronic acid D3,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2551.9	Semi standard non polar	33892256
Aldobiouronic acid D3,6TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2527.9	Semi standard non polar	33892256
Aldobiouronic acid D3,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2530.5	Semi standard non polar	33892256
Aldobiouronic acid D3,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O	3148.2	Semi standard non polar	33892256
Aldobiouronic acid D3,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O	3128.6	Semi standard non polar	33892256
Aldobiouronic acid D3,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2C(O)OCC(O)C2O)C(O)C1O	3126.3	Semi standard non polar	33892256
Aldobiouronic acid D3,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C1O	3148.2	Semi standard non polar	33892256
Aldobiouronic acid D3,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O)C1O	3131.9	Semi standard non polar	33892256
Aldobiouronic acid D3,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O	3111.7	Semi standard non polar	33892256
Aldobiouronic acid D3,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O)C(O)C1O	3144.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O	3302.7	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3306.8	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3303.3	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3279.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3287.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3283.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2C(O)OCC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3295.2	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3298.6	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C1O	3314.4	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3291.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O)C1O	3286.6	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3290.1	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3277.9	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3275.2	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3298.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3320.5	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3301.6	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3312.7	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O)C(O)C1O	3279.2	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O)C(O)C1O	3282.3	Semi standard non polar	33892256
Aldobiouronic acid D3,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3299.0	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3405.4	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3450.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3446.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3443.3	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3452.3	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	3466.3	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3440.6	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3410.4	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3436.3	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3461.7	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3424.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3437.3	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3401.0	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3435.7	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3409.6	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3438.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3434.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3437.7	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3424.2	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3421.0	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3424.7	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3438.1	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3464.8	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3447.8	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OCC(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3423.8	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3440.4	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3421.9	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3460.0	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3413.1	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3433.7	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3431.5	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3421.5	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3407.8	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3452.4	Semi standard non polar	33892256
Aldobiouronic acid D3,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3410.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3523.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3546.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(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)C(O)C1O	3555.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3596.7	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3560.2	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3574.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3587.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3578.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3588.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	3604.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3613.9	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3537.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3597.3	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3554.3	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3594.2	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3567.7	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3617.0	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3604.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3603.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3552.0	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3565.3	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3560.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3575.7	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3575.6	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3595.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3595.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3554.0	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(O)COC(O)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3596.4	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3578.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3543.8	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3591.9	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3594.5	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3561.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3581.1	Semi standard non polar	33892256
Aldobiouronic acid D3,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	3593.9	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(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)C(O)C1O	3662.5	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3692.5	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3708.2	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3729.7	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3716.8	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3713.6	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3730.4	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3692.3	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3708.9	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3703.0	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3716.1	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3689.2	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3689.0	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3705.5	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3668.6	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3685.7	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3706.4	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3689.3	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3710.8	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	3705.7	Semi standard non polar	33892256
Aldobiouronic acid D3,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3688.7	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 - Aldobiouronic acid D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5493000000-5e072b18bcd87df49138	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS (5 TMS) - 70eV, Positive	splash10-00di-2402029000-7e314cc890ca241f1a3f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS (TMS_5_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS (TBDMS_4_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS (TBDMS_5_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS (TBDMS_5_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldobiouronic acid D3 GC-MS ("Aldobiouronic acid D3,5TMS,#7" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Aldobiouronic acid D3 10V, Positive-QTOF	splash10-0kcr-0905000000-50d519a0f9fb3468bb3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 20V, Positive-QTOF	splash10-0f89-0900000000-7168b4104a5af337b0ba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 40V, Positive-QTOF	splash10-001i-6900000000-65f20521b558aea3cd34	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 10V, Negative-QTOF	splash10-0059-2944000000-78b4407bbdd6ced9851f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 20V, Negative-QTOF	splash10-0532-2910000000-ad1a5ee3beccf9c88c1b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 40V, Negative-QTOF	splash10-0005-7900000000-31151ef34a0f23d5b231	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 10V, Negative-QTOF	splash10-002r-0096000000-80d9bdb3da52bbeb7a66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 20V, Negative-QTOF	splash10-05mx-7491000000-9c6d494055fd1533e3d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 40V, Negative-QTOF	splash10-0006-9420000000-22e2fcedcb840e26bd52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 10V, Positive-QTOF	splash10-004i-0009000000-43151e4dc34e3ab98cb8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 20V, Positive-QTOF	splash10-0037-8953000000-80ca7fbf7a4d5f44f187	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid D3 40V, Positive-QTOF	splash10-014m-9870000000-7b172ea7aab23a87d681	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB020547

KNApSAcK ID

C00054671

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

131752919

PDB ID

Not Available

ChEBI ID

168914

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 Aldobiouronic acid D3 (HMDB0040737)

MOL for HMDB0040737 (Aldobiouronic acid D3)

3D MOL for HMDB0040737 (Aldobiouronic acid D3)

3D SDF for HMDB0040737 (Aldobiouronic acid D3)

3D-SDF for HMDB0040737 (Aldobiouronic acid D3)

PDB for HMDB0040737 (Aldobiouronic acid D3)

3D PDB for HMDB0040737 (Aldobiouronic acid D3)

SMILES for HMDB0040737 (Aldobiouronic acid D3)

INCHI for HMDB0040737 (Aldobiouronic acid D3)

Structure for HMDB0040737 (Aldobiouronic acid D3)

3D Structure for HMDB0040737 (Aldobiouronic acid D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra