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Showing metabocard for D-Xylonate (HMDB0242170)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 21:22:02 UTC
Update Date2021-09-14 15:19:36 UTC
HMDB IDHMDB0242170
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Xylonate
DescriptionD-Xylonate, also known as D-xylonic acid, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review a significant number of articles have been published on D-Xylonate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242170 (D-Xylonate)


  Mrv1652308272122232D          

 14 13  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3 13  1  6  0  0  0
  4 14  1  6  0  0  0
M  CHG  1  11  -1
M  END
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3D MOL for HMDB0242170 (D-Xylonate)

HMDB0242170
     RDKit          3D
D-Xylonate
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.9784   -1.4395   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.4480   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.0286    0.7173 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4140    0.2561   -0.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4230    1.4473    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.5839   -0.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3957   -0.8238    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.2479   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8239    1.4415    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -0.4429    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.3594    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    0.4122   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    2.0760   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.5311   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.8091    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.4449   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    1.2010    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.5294    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -1.4673    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    1.2172   -0.1808 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  6
  5 13  1  0
  6 14  1  6
  7 15  1  0
  8 16  1  6
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
M  CHG  1   3  -1
M  END
Download

3D SDF for HMDB0242170 (D-Xylonate)


  Mrv1652308272122232D          

 14 13  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3 13  1  6  0  0  0
  4 14  1  6  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
HMDB0242170

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1

> <INCHI_KEY>
QXKAIJAYHKCRRA-FLRLBIABSA-M

> <FORMULA>
C5H9O6

> <MOLECULAR_WEIGHT>
165.122

> <EXACT_MASS>
165.04046159

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.888888653633074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.7794093686666668

> <ALOGPS_LOGS>
0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.768659694136133

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.393139811550542

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974562302797298

> <JCHEM_POLAR_SURFACE_AREA>
121.05000000000001

> <JCHEM_REFRACTIVITY>
43.145599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242170 (D-Xylonate)

HMDB0242170
     RDKit          3D
D-Xylonate
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.9784   -1.4395   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.4480   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.0286    0.7173 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4140    0.2561   -0.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4230    1.4473    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.5839   -0.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3957   -0.8238    1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.2479   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8239    1.4415    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -0.4429    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.3594    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    0.4122   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    2.0760   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.5311   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.8091    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.4449   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    1.2010    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.5294    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -1.4673    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    1.2172   -0.1808 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  6
  5 13  1  0
  6 14  1  6
  7 15  1  0
  8 16  1  6
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
M  CHG  1   3  -1
M  END
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PDB for HMDB0242170 (D-Xylonate)

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O-1
HETATM   12  H   UNK     0       5.954   1.897   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.287   4.207   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       8.621   1.897   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7   12                                             
CONECT    3    2    4    8   13                                             
CONECT    4    3    5    9   14                                             
CONECT    5    4   10   11                                                  
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0242170 (D-Xylonate)

COMPND    HMDB0242170
HETATM    1  O1  UNL     1       2.978  -1.440  -1.019  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.692  -0.448  -0.284  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.561  -0.029   0.717  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.414   0.256  -0.511  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.423   1.447   0.186  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.239  -0.584  -0.023  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.396  -0.824   1.338  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.009   0.248  -0.242  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.824   1.441   0.458  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.202  -0.443   0.383  1.00  0.00           C  
HETATM   11  O6  UNL     1      -3.325   0.359   0.279  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.281   0.412  -1.608  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.077   2.076  -0.206  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.213  -1.531  -0.598  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.513  -1.809   1.499  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.157   0.445  -1.321  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.807   1.201   1.419  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.969  -0.529   1.477  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.348  -1.467   0.007  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.148   1.217  -0.181  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6   12
CONECT    5   13
CONECT    6    7    8   14
CONECT    7   15
CONECT    8    9   10   16
CONECT    9   17
CONECT   10   11   18   19
CONECT   11   20
END
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SMILES for HMDB0242170 (D-Xylonate)

[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O
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INCHI for HMDB0242170 (D-Xylonate)

InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
D-Xylonic acidGenerator
Chemical FormulaC5H9O6
Average Molecular Weight165.122
Monoisotopic Molecular Weight165.04046159
IUPAC Name(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
Traditional NameD-xylonate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O
InChI Identifier
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1
InChI KeyQXKAIJAYHKCRRA-FLRLBIABSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Sugar acid
  • Monosaccharide
  • Hydroxy acid
  • Fatty acid
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Primary alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP-2.8ChemAxon
logS0.67ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.15 m³·mol⁻¹ChemAxon
Polarizability13.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.39830932474
DeepCCS[M-H]-130.13730932474
DeepCCS[M-2H]-163.45830932474
DeepCCS[M+Na]+138.31130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-Xylonate[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O2837.5Standard polar33892256
D-Xylonate[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O1517.9Standard non polar33892256
D-Xylonate[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O1473.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Xylonate,1TMS,isomer #1C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]1463.7Semi standard non polar33892256
D-Xylonate,1TMS,isomer #1C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]1397.7Standard non polar33892256
D-Xylonate,1TMS,isomer #1C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]2428.3Standard polar33892256
D-Xylonate,1TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]1485.8Semi standard non polar33892256
D-Xylonate,1TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]1416.6Standard non polar33892256
D-Xylonate,1TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]2497.0Standard polar33892256
D-Xylonate,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]1446.6Semi standard non polar33892256
D-Xylonate,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]1391.5Standard non polar33892256
D-Xylonate,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]2390.1Standard polar33892256
D-Xylonate,1TMS,isomer #4C[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO1448.3Semi standard non polar33892256
D-Xylonate,1TMS,isomer #4C[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO1382.4Standard non polar33892256
D-Xylonate,1TMS,isomer #4C[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO2464.4Standard polar33892256
D-Xylonate,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]1572.1Semi standard non polar33892256
D-Xylonate,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]1537.3Standard non polar33892256
D-Xylonate,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]2039.0Standard polar33892256
D-Xylonate,2TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1555.2Semi standard non polar33892256
D-Xylonate,2TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1522.4Standard non polar33892256
D-Xylonate,2TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1948.8Standard polar33892256
D-Xylonate,2TMS,isomer #3C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1568.5Semi standard non polar33892256
D-Xylonate,2TMS,isomer #3C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1508.0Standard non polar33892256
D-Xylonate,2TMS,isomer #3C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1929.1Standard polar33892256
D-Xylonate,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1577.5Semi standard non polar33892256
D-Xylonate,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1540.9Standard non polar33892256
D-Xylonate,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1955.4Standard polar33892256
D-Xylonate,2TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1572.7Semi standard non polar33892256
D-Xylonate,2TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1531.2Standard non polar33892256
D-Xylonate,2TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1990.9Standard polar33892256
D-Xylonate,2TMS,isomer #6C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)[O-]1539.6Semi standard non polar33892256
D-Xylonate,2TMS,isomer #6C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)[O-]1505.6Standard non polar33892256
D-Xylonate,2TMS,isomer #6C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)[O-]1951.1Standard polar33892256
D-Xylonate,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1624.8Semi standard non polar33892256
D-Xylonate,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1634.9Standard non polar33892256
D-Xylonate,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]1805.7Standard polar33892256
D-Xylonate,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1640.3Semi standard non polar33892256
D-Xylonate,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1624.1Standard non polar33892256
D-Xylonate,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]1773.4Standard polar33892256
D-Xylonate,3TMS,isomer #3C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1635.5Semi standard non polar33892256
D-Xylonate,3TMS,isomer #3C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1611.6Standard non polar33892256
D-Xylonate,3TMS,isomer #3C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1731.2Standard polar33892256
D-Xylonate,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1625.9Semi standard non polar33892256
D-Xylonate,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1626.6Standard non polar33892256
D-Xylonate,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1744.8Standard polar33892256
D-Xylonate,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1636.7Semi standard non polar33892256
D-Xylonate,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1700.5Standard non polar33892256
D-Xylonate,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]1639.7Standard polar33892256
D-Xylonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]1708.1Semi standard non polar33892256
D-Xylonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]1586.8Standard non polar33892256
D-Xylonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]2448.4Standard polar33892256
D-Xylonate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]1718.3Semi standard non polar33892256
D-Xylonate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]1616.2Standard non polar33892256
D-Xylonate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]2538.6Standard polar33892256
D-Xylonate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]1703.5Semi standard non polar33892256
D-Xylonate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]1586.4Standard non polar33892256
D-Xylonate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]2417.1Standard polar33892256
D-Xylonate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO1722.1Semi standard non polar33892256
D-Xylonate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO1579.8Standard non polar33892256
D-Xylonate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO2459.5Standard polar33892256
D-Xylonate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]2028.7Semi standard non polar33892256
D-Xylonate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]1957.8Standard non polar33892256
D-Xylonate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]2216.9Standard polar33892256
D-Xylonate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]2029.6Semi standard non polar33892256
D-Xylonate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]1948.7Standard non polar33892256
D-Xylonate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]2155.1Standard polar33892256
D-Xylonate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2019.8Semi standard non polar33892256
D-Xylonate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]1940.6Standard non polar33892256
D-Xylonate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2141.6Standard polar33892256
D-Xylonate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]2027.6Semi standard non polar33892256
D-Xylonate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]1962.6Standard non polar33892256
D-Xylonate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]2167.6Standard polar33892256
D-Xylonate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2022.1Semi standard non polar33892256
D-Xylonate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]1951.8Standard non polar33892256
D-Xylonate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2190.0Standard polar33892256
D-Xylonate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2010.7Semi standard non polar33892256
D-Xylonate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]1934.9Standard non polar33892256
D-Xylonate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2156.1Standard polar33892256
D-Xylonate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]2292.7Semi standard non polar33892256
D-Xylonate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]2252.2Standard non polar33892256
D-Xylonate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)[O-]2148.1Standard polar33892256
D-Xylonate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2305.4Semi standard non polar33892256
D-Xylonate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2242.3Standard non polar33892256
D-Xylonate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2130.3Standard polar33892256
D-Xylonate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2303.1Semi standard non polar33892256
D-Xylonate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2233.7Standard non polar33892256
D-Xylonate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2098.6Standard polar33892256
D-Xylonate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2307.1Semi standard non polar33892256
D-Xylonate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2243.0Standard non polar33892256
D-Xylonate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2117.2Standard polar33892256
D-Xylonate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2535.1Semi standard non polar33892256
D-Xylonate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2447.9Standard non polar33892256
D-Xylonate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[O-]2146.7Standard polar33892256
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4573736
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkXylonic acid
METLIN IDNot Available
PubChem Compound5460056
PDB IDNot Available
ChEBI ID17746
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]