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Showing metabocard for D-Xylonic acid (HMDB0059750)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:02:04 UTC
Update Date2022-03-07 03:17:35 UTC
HMDB IDHMDB0059750
Secondary Accession Numbers
  • HMDB59750
Metabolite Identification
Common NameD-Xylonic acid
DescriptionD-Xylonic acid, also known as D-xylonate, 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. D-Xylonic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on D-Xylonic acid.
Structure
Data?1563865970
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059750 (D-Xylonic acid)


  Mrv1652305052017402D          

 11 10  0  0  0  0            999 V2000
   -3.4819    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7674   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0530    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3385   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  1  0  0  0
  6  7  1  1  0  0  0
  4  5  1  1  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for HMDB0059750 (D-Xylonic acid)

HMDB0059750
     RDKit          3D
D-Xylonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.1416   -0.4285   -2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.2330   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.5691   -1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -0.4083    0.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7397    0.5254    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.0981    0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2512   -2.0375   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.2081    0.7194 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7568    0.7702    1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.3379   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    0.9587   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.1295   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.1893    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    0.0216    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.7071    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -2.4452   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.8500    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.6302    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.0219   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.5253   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.7000    0.4303 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
  3 12  1  0
  4 13  1  6
  5 14  1  0
  6 15  1  1
  7 16  1  0
  8 17  1  1
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0059750 (D-Xylonic acid)


  Mrv1652305052017402D          

 11 10  0  0  0  0            999 V2000
   -3.4819    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7674   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0530    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3385   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  1  0  0  0
  6  7  1  1  0  0  0
  4  5  1  1  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059750

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H](O)[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)/t2-,3+,4-/m1/s1

> <INCHI_KEY>
QXKAIJAYHKCRRA-FLRLBIABSA-N

> <FORMULA>
C5H10O6

> <MOLECULAR_WEIGHT>
166.129

> <EXACT_MASS>
166.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.327454141408568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-2.7794093686666668

> <ALOGPS_LOGS>
0.19

> <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>
118.22000000000001

> <JCHEM_REFRACTIVITY>
32.3085

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059750 (D-Xylonic acid)

HMDB0059750
     RDKit          3D
D-Xylonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.1416   -0.4285   -2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.2330   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.5691   -1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -0.4083    0.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7397    0.5254    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.0981    0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2512   -2.0375   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.2081    0.7194 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7568    0.7702    1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.3379   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    0.9587   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.1295   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.1893    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    0.0216    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.7071    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -2.4452   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.8500    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.6302    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.0219   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.5253   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.7000    0.4303 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
  3 12  1  0
  4 13  1  6
  5 14  1  0
  6 15  1  1
  7 16  1  0
  8 17  1  1
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0059750 (D-Xylonic acid)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0      -6.500   0.395   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.833  -0.375   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -6.500   1.935   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.166  -0.375   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.166  -1.915   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.832   0.395   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.832   1.935   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.499  -0.375   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.499  -1.915   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.165   0.395   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.169  -0.375   0.000  0.00  0.00           O+0
CONECT    1    4    3    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0059750 (D-Xylonic acid)

COMPND    HMDB0059750
HETATM    1  O1  UNL     1      -1.142  -0.428  -2.286  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.421   0.233  -1.262  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.742   1.569  -1.411  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.405  -0.408   0.056  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.740   0.525   1.055  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.137  -1.098   0.417  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.251  -2.037  -0.535  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.019  -0.208   0.719  1.00  0.00           C  
HETATM    9  O5  UNL     1       0.757   0.770   1.650  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.632   0.338  -0.551  1.00  0.00           C  
HETATM   11  O6  UNL     1       2.829   0.959  -0.192  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.179   2.130  -0.690  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.221  -1.189   0.143  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.607   0.022   1.919  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.363  -1.707   1.343  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.535  -2.445  -0.957  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.831  -0.850   1.177  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.639   1.630   1.167  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.916   1.022  -1.008  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.903  -0.525  -1.185  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.714   1.700   0.430  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    6   13
CONECT    5   14
CONECT    6    7    8   15
CONECT    7   16
CONECT    8    9   10   17
CONECT    9   18
CONECT   10   11   19   20
CONECT   11   21
END
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SMILES for HMDB0059750 (D-Xylonic acid)

OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
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INCHI for HMDB0059750 (D-Xylonic acid)

InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
D-XylonateChEBI
​D-​xylonateHMDB
L-Xylonic acidHMDB
Xylonic acidHMDB
2,3,4,5-Tetrahydroxypentanoic acidHMDB
XylonateHMDB
D-Xylonic acidGenerator
Chemical FormulaC5H10O6
Average Molecular Weight166.129
Monoisotopic Molecular Weight166.047738042
IUPAC Name(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid
Traditional Namexylonic acid
CAS Registry Number526-91-0
SMILES
OC[C@@H](O)[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)/t2-,3+,4-/m1/s1
InChI KeyQXKAIJAYHKCRRA-FLRLBIABSA-N
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
  • Sugar acid
  • Short-chain hydroxy acid
  • Alpha-hydroxy acid
  • Fatty acid
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility258 g/LALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS0.19ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.31 m³·mol⁻¹ChemAxon
Polarizability14.33 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]+136.80330932474
DeepCCS[M-H]-134.40730932474
DeepCCS[M-2H]-167.79530932474
DeepCCS[M+Na]+142.71530932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+134.232859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-131.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.1.21 minutes32390414
Predicted by Siyang on May 30, 202210.4695 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.03 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid667.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid361.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid25.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid214.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid92.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid315.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid228.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)760.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid630.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid859.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate686.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA369.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water410.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-Xylonic acidOC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O3002.2Standard polar33892256
D-Xylonic acidOC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O1570.5Standard non polar33892256
D-Xylonic acidOC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O1566.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Xylonic acid,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O1581.6Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)O1556.3Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)O1547.2Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #4C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)CO1552.7Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)CO1550.8Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O1647.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)CO1600.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1635.0Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1648.0Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1642.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #5C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1627.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #6C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1642.7Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C1636.5Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #8C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)O1620.7Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)CO1611.7Semi standard non polar33892256
D-Xylonic acid,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)O1704.2Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)CO1673.2Semi standard non polar33892256
D-Xylonic acid,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)O1710.8Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1710.1Semi standard non polar33892256
D-Xylonic acid,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)O1701.6Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C1707.9Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #6C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1696.1Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #7C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O1699.2Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1707.7Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C1701.3Semi standard non polar33892256
D-Xylonic acid,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)O1734.6Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C1764.9Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1758.9Semi standard non polar33892256
D-Xylonic acid,4TMS,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[Si](C)(C)C1751.4Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1747.9Semi standard non polar33892256
D-Xylonic acid,5TMS,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[Si](C)(C)C1774.2Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O1873.0Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)O1840.5Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)O1812.9Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)CO1837.2Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)CO1825.4Semi standard non polar33892256
D-Xylonic acid,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)O2100.7Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)CO2066.1Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2097.5Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2124.1Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2093.7Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2094.7Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2110.9Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2091.6Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2101.0Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2076.9Semi standard non polar33892256
D-Xylonic acid,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)O2342.3Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2347.3Semi standard non polar33892256
D-Xylonic acid,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)O2386.5Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #3CC(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[Si](C)(C)C(C)(C)C2361.8Semi standard non polar33892256
D-Xylonic acid,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)O2389.2Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #5CC(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[Si](C)(C)C(C)(C)C2373.7Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #6CC(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[Si](C)(C)C(C)(C)C2357.2Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #7CC(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)O2380.0Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2372.3Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2365.7Semi standard non polar33892256
D-Xylonic acid,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)O2621.1Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #2CC(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[Si](C)(C)C(C)(C)C2605.9Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #3CC(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[Si](C)(C)C(C)(C)C2585.8Semi standard non polar33892256
D-Xylonic acid,4TBDMS,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[Si](C)(C)C(C)(C)C2585.8Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2577.1Semi standard non polar33892256
D-Xylonic acid,5TBDMS,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[Si](C)(C)C(C)(C)C2806.6Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID5034782
KEGG Compound IDC00502
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkXylonic_acid
METLIN IDNot Available
PubChem Compound6602431
PDB IDNot Available
ChEBI ID48093
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. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]