Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 21:22:02 UTC

Update Date

2021-09-14 15:19:36 UTC

HMDB ID

HMDB0242170

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Xylonate

Description

D-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

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

  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

$$$$

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
D-Xylonic acid	Generator

Chemical Formula

C₅H₉O₆

Average Molecular Weight

165.122

Monoisotopic Molecular Weight

165.04046159

IUPAC Name

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate

Traditional Name

D-xylonate

CAS Registry Number

Not 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 Key

QXKAIJAYHKCRRA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar 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 Framework

Aliphatic acyclic compounds

External Descriptors

xylonate (CHEBI:17746 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	0.67	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.15 m³·mol⁻¹	ChemAxon
Polarizability	13.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	132.398	30932474
DeepCCS	[M-H]-	130.137	30932474
DeepCCS	[M-2H]-	163.458	30932474
DeepCCS	[M+Na]+	138.311	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Xylonate	[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O	2837.5	Standard polar	33892256
D-Xylonate	[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O	1517.9	Standard non polar	33892256
D-Xylonate	[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O	1473.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Xylonate,1TMS,isomer #1	C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]	1463.7	Semi standard non polar	33892256
D-Xylonate,1TMS,isomer #1	C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]	1397.7	Standard non polar	33892256
D-Xylonate,1TMS,isomer #1	C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]	2428.3	Standard polar	33892256
D-Xylonate,1TMS,isomer #2	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	1485.8	Semi standard non polar	33892256
D-Xylonate,1TMS,isomer #2	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	1416.6	Standard non polar	33892256
D-Xylonate,1TMS,isomer #2	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	2497.0	Standard polar	33892256
D-Xylonate,1TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]	1446.6	Semi standard non polar	33892256
D-Xylonate,1TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]	1391.5	Standard non polar	33892256
D-Xylonate,1TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]	2390.1	Standard polar	33892256
D-Xylonate,1TMS,isomer #4	C[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO	1448.3	Semi standard non polar	33892256
D-Xylonate,1TMS,isomer #4	C[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO	1382.4	Standard non polar	33892256
D-Xylonate,1TMS,isomer #4	C[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO	2464.4	Standard polar	33892256
D-Xylonate,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]	1572.1	Semi standard non polar	33892256
D-Xylonate,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]	1537.3	Standard non polar	33892256
D-Xylonate,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)[O-]	2039.0	Standard polar	33892256
D-Xylonate,2TMS,isomer #2	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1555.2	Semi standard non polar	33892256
D-Xylonate,2TMS,isomer #2	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1522.4	Standard non polar	33892256
D-Xylonate,2TMS,isomer #2	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1948.8	Standard polar	33892256
D-Xylonate,2TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1568.5	Semi standard non polar	33892256
D-Xylonate,2TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1508.0	Standard non polar	33892256
D-Xylonate,2TMS,isomer #3	C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1929.1	Standard polar	33892256
D-Xylonate,2TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1577.5	Semi standard non polar	33892256
D-Xylonate,2TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1540.9	Standard non polar	33892256
D-Xylonate,2TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1955.4	Standard polar	33892256
D-Xylonate,2TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1572.7	Semi standard non polar	33892256
D-Xylonate,2TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1531.2	Standard non polar	33892256
D-Xylonate,2TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1990.9	Standard polar	33892256
D-Xylonate,2TMS,isomer #6	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1539.6	Semi standard non polar	33892256
D-Xylonate,2TMS,isomer #6	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1505.6	Standard non polar	33892256
D-Xylonate,2TMS,isomer #6	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1951.1	Standard polar	33892256
D-Xylonate,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1624.8	Semi standard non polar	33892256
D-Xylonate,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1634.9	Standard non polar	33892256
D-Xylonate,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)[O-]	1805.7	Standard polar	33892256
D-Xylonate,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1640.3	Semi standard non polar	33892256
D-Xylonate,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1624.1	Standard non polar	33892256
D-Xylonate,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1773.4	Standard polar	33892256
D-Xylonate,3TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1635.5	Semi standard non polar	33892256
D-Xylonate,3TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1611.6	Standard non polar	33892256
D-Xylonate,3TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1731.2	Standard polar	33892256
D-Xylonate,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1625.9	Semi standard non polar	33892256
D-Xylonate,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1626.6	Standard non polar	33892256
D-Xylonate,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)[O-]	1744.8	Standard polar	33892256
D-Xylonate,4TMS,isomer #1	C[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-]	1636.7	Semi standard non polar	33892256
D-Xylonate,4TMS,isomer #1	C[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-]	1700.5	Standard non polar	33892256
D-Xylonate,4TMS,isomer #1	C[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-]	1639.7	Standard polar	33892256
D-Xylonate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]	1708.1	Semi standard non polar	33892256
D-Xylonate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]	1586.8	Standard non polar	33892256
D-Xylonate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)[O-]	2448.4	Standard polar	33892256
D-Xylonate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	1718.3	Semi standard non polar	33892256
D-Xylonate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	1616.2	Standard non polar	33892256
D-Xylonate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	2538.6	Standard polar	33892256
D-Xylonate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]	1703.5	Semi standard non polar	33892256
D-Xylonate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]	1586.4	Standard non polar	33892256
D-Xylonate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)[O-]	2417.1	Standard polar	33892256
D-Xylonate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO	1722.1	Semi standard non polar	33892256
D-Xylonate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO	1579.8	Standard non polar	33892256
D-Xylonate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)CO	2459.5	Standard polar	33892256
D-Xylonate,2TBDMS,isomer #1	CC(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-]	2028.7	Semi standard non polar	33892256
D-Xylonate,2TBDMS,isomer #1	CC(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-]	1957.8	Standard non polar	33892256
D-Xylonate,2TBDMS,isomer #1	CC(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-]	2216.9	Standard polar	33892256
D-Xylonate,2TBDMS,isomer #2	CC(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-]	2029.6	Semi standard non polar	33892256
D-Xylonate,2TBDMS,isomer #2	CC(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-]	1948.7	Standard non polar	33892256
D-Xylonate,2TBDMS,isomer #2	CC(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-]	2155.1	Standard polar	33892256
D-Xylonate,2TBDMS,isomer #3	CC(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-]	2019.8	Semi standard non polar	33892256
D-Xylonate,2TBDMS,isomer #3	CC(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-]	1940.6	Standard non polar	33892256
D-Xylonate,2TBDMS,isomer #3	CC(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-]	2141.6	Standard polar	33892256
D-Xylonate,2TBDMS,isomer #4	CC(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-]	2027.6	Semi standard non polar	33892256
D-Xylonate,2TBDMS,isomer #4	CC(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-]	1962.6	Standard non polar	33892256
D-Xylonate,2TBDMS,isomer #4	CC(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-]	2167.6	Standard polar	33892256
D-Xylonate,2TBDMS,isomer #5	CC(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-]	2022.1	Semi standard non polar	33892256
D-Xylonate,2TBDMS,isomer #5	CC(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-]	1951.8	Standard non polar	33892256
D-Xylonate,2TBDMS,isomer #5	CC(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-]	2190.0	Standard polar	33892256
D-Xylonate,2TBDMS,isomer #6	CC(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-]	2010.7	Semi standard non polar	33892256
D-Xylonate,2TBDMS,isomer #6	CC(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-]	1934.9	Standard non polar	33892256
D-Xylonate,2TBDMS,isomer #6	CC(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-]	2156.1	Standard polar	33892256
D-Xylonate,3TBDMS,isomer #1	CC(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-]	2292.7	Semi standard non polar	33892256
D-Xylonate,3TBDMS,isomer #1	CC(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-]	2252.2	Standard non polar	33892256
D-Xylonate,3TBDMS,isomer #1	CC(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-]	2148.1	Standard polar	33892256
D-Xylonate,3TBDMS,isomer #2	CC(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-]	2305.4	Semi standard non polar	33892256
D-Xylonate,3TBDMS,isomer #2	CC(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-]	2242.3	Standard non polar	33892256
D-Xylonate,3TBDMS,isomer #2	CC(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-]	2130.3	Standard polar	33892256
D-Xylonate,3TBDMS,isomer #3	CC(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-]	2303.1	Semi standard non polar	33892256
D-Xylonate,3TBDMS,isomer #3	CC(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-]	2233.7	Standard non polar	33892256
D-Xylonate,3TBDMS,isomer #3	CC(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-]	2098.6	Standard polar	33892256
D-Xylonate,3TBDMS,isomer #4	CC(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-]	2307.1	Semi standard non polar	33892256
D-Xylonate,3TBDMS,isomer #4	CC(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-]	2243.0	Standard non polar	33892256
D-Xylonate,3TBDMS,isomer #4	CC(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-]	2117.2	Standard polar	33892256
D-Xylonate,4TBDMS,isomer #1	CC(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-]	2535.1	Semi standard non polar	33892256
D-Xylonate,4TBDMS,isomer #1	CC(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-]	2447.9	Standard non polar	33892256
D-Xylonate,4TBDMS,isomer #1	CC(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-]	2146.7	Standard polar	33892256

Spectra

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4573736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Xylonic acid

METLIN ID

Not Available

PubChem Compound

5460056

PDB ID

Not Available

ChEBI ID

17746

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

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 ]

Showing metabocard for D-Xylonate (HMDB0242170)

MOL for HMDB0242170 (D-Xylonate)

3D MOL for HMDB0242170 (D-Xylonate)

3D SDF for HMDB0242170 (D-Xylonate)

3D-SDF for HMDB0242170 (D-Xylonate)

PDB for HMDB0242170 (D-Xylonate)

3D PDB for HMDB0242170 (D-Xylonate)

SMILES for HMDB0242170 (D-Xylonate)

INCHI for HMDB0242170 (D-Xylonate)

Structure for HMDB0242170 (D-Xylonate)

3D Structure for HMDB0242170 (D-Xylonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra