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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-05-09 21:13:51 UTC

Update Date

2023-02-21 17:29:45 UTC

HMDB ID

HMDB0060256

Secondary Accession Numbers

HMDB60256

Metabolite Identification

Common Name

L-Xylonic acid

Description

L-Xylonic acid, also known as L-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. L-Xylonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Xylonate	ChEBI
L-Xylonic acid	Kegg
L-xylonate	Generator
2,3,4,5-Tetrahydroxypentanoic acid	HMDB
Xylonate	HMDB
Xylonic acid	HMDB
D-Xylonic acid	MeSH

Chemical Formula

C₅H₁₀O₆

Average Molecular Weight

166.1293

Monoisotopic Molecular Weight

166.047738052

IUPAC Name

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

Traditional Name

L-xylonic acid

CAS Registry Number

4172-44-5

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-/m0/s1

InChI Key

QXKAIJAYHKCRRA-NUNKFHFFSA-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.

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
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 Framework

Aliphatic acyclic compounds

External Descriptors

xylonic acid (CHEBI:48092 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 22308371)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)
Urine (PMID: 21736852)

Source

Exogenous

Exogenous (HMDB: HMDB0060256)

Process

Not Available

Role

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
Water Solubility	258 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.8	ChemAxon
logS	0.19	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.31 m³·mol⁻¹	ChemAxon
Polarizability	14.26 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
DarkChem	[M+H]+	136.159	31661259
DarkChem	[M-H]-	133.071	31661259
DeepCCS	[M+H]+	135.312	30932474
DeepCCS	[M-H]-	132.916	30932474
DeepCCS	[M-2H]-	166.637	30932474
DeepCCS	[M+Na]+	141.307	30932474
AllCCS	[M+H]+	138.1	32859911
AllCCS	[M+H-H2O]+	134.2	32859911
AllCCS	[M+NH4]+	141.7	32859911
AllCCS	[M+Na]+	142.8	32859911
AllCCS	[M-H]-	127.5	32859911
AllCCS	[M+Na-2H]-	129.3	32859911
AllCCS	[M+HCOO]-	131.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Xylonic acid	OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O	3002.2	Standard polar	33892256
L-Xylonic acid	OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O	1570.5	Standard non polar	33892256
L-Xylonic acid	OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O	1566.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Xylonic acid,1TMS,isomer #1	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)C(=O)O	1581.6	Semi standard non polar	33892256
L-Xylonic acid,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)C(=O)O	1556.3	Semi standard non polar	33892256
L-Xylonic acid,1TMS,isomer #3	C[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)C(=O)O	1547.2	Semi standard non polar	33892256
L-Xylonic acid,1TMS,isomer #4	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@@H](O)CO	1552.7	Semi standard non polar	33892256
L-Xylonic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	1550.8	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O	1647.9	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO	1600.9	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #2	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O	1635.0	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O	1648.0	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #4	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C	1642.9	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #5	C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O	1627.9	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #6	C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O	1642.7	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C	1636.5	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #8	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1620.7	Semi standard non polar	33892256
L-Xylonic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1611.7	Semi standard non polar	33892256
L-Xylonic acid,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	1704.2	Semi standard non polar	33892256
L-Xylonic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1673.2	Semi standard non polar	33892256
L-Xylonic acid,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	1710.8	Semi standard non polar	33892256
L-Xylonic acid,3TMS,isomer #3	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C	1710.1	Semi standard non polar	33892256
L-Xylonic acid,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	1701.6	Semi standard non polar	33892256
L-Xylonic acid,3TMS,isomer #5	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C	1707.9	Semi standard non polar	33892256
L-Xylonic acid,3TMS,isomer #6	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1696.1	Semi standard non polar	33892256
L-Xylonic acid,3TMS,isomer #7	C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O	1699.2	Semi standard non polar	33892256
L-Xylonic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1707.7	Semi standard non polar	33892256
L-Xylonic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C	1701.3	Semi standard non polar	33892256
L-Xylonic acid,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	1734.6	Semi standard non polar	33892256
L-Xylonic acid,4TMS,isomer #2	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[Si](C)(C)C	1764.9	Semi standard non polar	33892256
L-Xylonic acid,4TMS,isomer #3	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[Si](C)(C)C	1758.9	Semi standard non polar	33892256
L-Xylonic acid,4TMS,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[Si](C)(C)C	1751.4	Semi standard non polar	33892256
L-Xylonic acid,4TMS,isomer #5	C[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)C	1747.9	Semi standard non polar	33892256
L-Xylonic acid,5TMS,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[Si](C)(C)C	1774.2	Semi standard non polar	33892256
L-Xylonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)C(=O)O	1873.0	Semi standard non polar	33892256
L-Xylonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)C(=O)O	1840.5	Semi standard non polar	33892256
L-Xylonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)C(=O)O	1812.9	Semi standard non polar	33892256
L-Xylonic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@@H](O)CO	1837.2	Semi standard non polar	33892256
L-Xylonic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	1825.4	Semi standard non polar	33892256
L-Xylonic acid,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	2100.7	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO	2066.1	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #2	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	2097.5	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #3	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	2124.1	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2093.7	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #5	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	2094.7	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #6	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	2110.9	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2091.6	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2101.0	Semi standard non polar	33892256
L-Xylonic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2076.9	Semi standard non polar	33892256
L-Xylonic acid,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	2342.3	Semi standard non polar	33892256
L-Xylonic acid,3TBDMS,isomer #10	CC(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)CO	2347.3	Semi standard non polar	33892256
L-Xylonic acid,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	2386.5	Semi standard non polar	33892256
L-Xylonic acid,3TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C	2361.8	Semi standard non polar	33892256
L-Xylonic acid,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	2389.2	Semi standard non polar	33892256
L-Xylonic acid,3TBDMS,isomer #5	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[Si](C)(C)C(C)(C)C	2373.7	Semi standard non polar	33892256
L-Xylonic acid,3TBDMS,isomer #6	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[Si](C)(C)C(C)(C)C	2357.2	Semi standard non polar	33892256
L-Xylonic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2380.0	Semi standard non polar	33892256
L-Xylonic acid,3TBDMS,isomer #8	CC(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)C	2372.3	Semi standard non polar	33892256
L-Xylonic acid,3TBDMS,isomer #9	CC(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)C	2365.7	Semi standard non polar	33892256
L-Xylonic acid,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	2621.1	Semi standard non polar	33892256
L-Xylonic acid,4TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C	2605.9	Semi standard non polar	33892256
L-Xylonic acid,4TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C	2585.8	Semi standard non polar	33892256
L-Xylonic acid,4TBDMS,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[Si](C)(C)C(C)(C)C	2585.8	Semi standard non polar	33892256
L-Xylonic acid,4TBDMS,isomer #5	CC(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)C	2577.1	Semi standard non polar	33892256
L-Xylonic acid,5TBDMS,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[Si](C)(C)C(C)(C)C	2806.6	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 - L-Xylonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9100000000-02fb307ca31012b94031	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Xylonic acid GC-MS (5 TMS) - 70eV, Positive	splash10-01ri-9010530000-40d9e84d0d0c46398d44	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Xylonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Positive-QTOF	splash10-00kb-1900000000-e3cef0374aff21260cd7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Positive-QTOF	splash10-03di-9300000000-384eb28c331f32dbc6ba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Positive-QTOF	splash10-06vi-9000000000-d0a2c432969138e44fce	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Negative-QTOF	splash10-0q4u-9600000000-589c7ff1104495cd4dfd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Negative-QTOF	splash10-0c0c-9100000000-6ef37b1ab677d180a9e7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Negative-QTOF	splash10-0a4i-9000000000-8c40626d2c37b899053c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Positive-QTOF	splash10-01qd-8900000000-193a9d85b5228b795379	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Positive-QTOF	splash10-01ox-9100000000-8bec414894d0d33fe015	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Positive-QTOF	splash10-03dl-9000000000-c73340de3d69564bbdc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Negative-QTOF	splash10-00os-9600000000-83177518f1e5617846aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Negative-QTOF	splash10-0a6r-9000000000-de3c726e9afb017f60dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Negative-QTOF	splash10-0006-9000000000-bf22d6377249e618e793	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21736852	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05411

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Xylonic acid

METLIN ID

Not Available

PubChem Compound

6971043

PDB ID

Not Available

ChEBI ID

48092

Food Biomarker Ontology

Not Available

VMH ID

XYLNT

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for L-Xylonic acid (HMDB0060256)

MOL for HMDB0060256 (L-Xylonic acid)

3D MOL for HMDB0060256 (L-Xylonic acid)

3D SDF for HMDB0060256 (L-Xylonic acid)

3D-SDF for HMDB0060256 (L-Xylonic acid)

PDB for HMDB0060256 (L-Xylonic acid)

3D PDB for HMDB0060256 (L-Xylonic acid)

SMILES for HMDB0060256 (L-Xylonic acid)

INCHI for HMDB0060256 (L-Xylonic acid)

Structure for HMDB0060256 (L-Xylonic acid)

3D Structure for HMDB0060256 (L-Xylonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra