Hmdb loader

Showing metabocard for L-Xylonic acid (HMDB0060256)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-05-09 21:13:51 UTC
Update Date2023-02-21 17:29:45 UTC
HMDB IDHMDB0060256
Secondary Accession Numbers
  • HMDB60256
Metabolite Identification
Common NameL-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
Data?1677000585
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060256 (L-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  1  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  2  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  1  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  6  0  0  0
  6  7  1  6  0  0  0
  4  5  1  6  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060256 (L-Xylonic acid)

HMDB0060256
     RDKit          3D
L-Xylonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.7364   -1.9271    0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -0.6929    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.1310    0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.1283    0.7781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1947    1.2442    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.6848   -0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4355   -0.2583   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -0.0681    0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9577    1.3175    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.5298   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    0.0823   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    1.0092    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.4347    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    1.5912   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.7809   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    0.6416   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.3268    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    1.7769    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.3556   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.6184   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    1.0118   -0.4531 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  1
  5 14  1  0
  6 15  1  6
  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 HMDB0060256 (L-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  1  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  2  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  1  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  6  0  0  0
  6  7  1  6  0  0  0
  4  5  1  6  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060256

> <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-/m0/s1

> <INCHI_KEY>
QXKAIJAYHKCRRA-NUNKFHFFSA-N

> <FORMULA>
C5H10O6

> <MOLECULAR_WEIGHT>
166.1293

> <EXACT_MASS>
166.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.260703661659544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-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>
L-xylonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

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

HMDB0060256
     RDKit          3D
L-Xylonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.7364   -1.9271    0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -0.6929    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.1310    0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.1283    0.7781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1947    1.2442    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.6848   -0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4355   -0.2583   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -0.0681    0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9577    1.3175    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.5298   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    0.0823   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    1.0092    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.4347    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    1.5912   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.7809   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    0.6416   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.3268    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    1.7769    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.3556   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.6184   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    1.0118   -0.4531 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  1
  5 14  1  0
  6 15  1  6
  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

PDB for HMDB0060256 (L-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
Download

3D PDB for HMDB0060256 (L-Xylonic acid)

COMPND    HMDB0060256
HETATM    1  O1  UNL     1       2.736  -1.927   0.597  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.554  -0.693   0.582  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.640   0.131   0.375  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.233  -0.128   0.778  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.195   1.244   0.735  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.184  -0.685  -0.175  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.436  -0.258  -1.488  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.125  -0.068   0.265  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.958   1.318   0.194  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.282  -0.530  -0.587  1.00  0.00           C  
HETATM   11  O6  UNL     1      -3.447   0.082  -0.141  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.791   1.009   0.871  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.880  -0.435   1.807  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.619   1.591  -0.099  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.165  -1.781  -0.189  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.013   0.642  -1.594  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.259  -0.327   1.330  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.284   1.777   0.998  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.136  -0.356  -1.649  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.408  -1.618  -0.432  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.546   1.012  -0.453  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
Download

SMILES for HMDB0060256 (L-Xylonic acid)

OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O
Download

INCHI for HMDB0060256 (L-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-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-XylonateChEBI
L-Xylonic acidKegg
​L-xylonateGenerator
2,3,4,5-Tetrahydroxypentanoic acidHMDB
XylonateHMDB
Xylonic acidHMDB
D-Xylonic acidMeSH
Chemical FormulaC5H10O6
Average Molecular Weight166.1293
Monoisotopic Molecular Weight166.047738052
IUPAC Name(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoic acid
Traditional NameL-xylonic acid
CAS Registry Number4172-44-5
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 KeyQXKAIJAYHKCRRA-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.
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 location
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
Polarizability14.26 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
DarkChem[M+H]+136.15931661259
DarkChem[M-H]-133.07131661259
DeepCCS[M+H]+135.31230932474
DeepCCS[M-H]-132.91630932474
DeepCCS[M-2H]-166.63730932474
DeepCCS[M+Na]+141.30730932474
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 Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Xylonic acidOC[C@H](O)[C@@H](O)[C@H](O)C(O)=O3002.2Standard polar33892256
L-Xylonic acidOC[C@H](O)[C@@H](O)[C@H](O)C(O)=O1570.5Standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-Xylonic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO1550.8Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-Xylonic acid,2TMS,isomer #8C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)CO1620.7Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-Xylonic acid,3TMS,isomer #7C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O1699.2Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-Xylonic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2101.0Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-Xylonic acid,3TBDMS,isomer #7CC(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)O2380.0Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Xylonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9100000000-02fb307ca31012b940312017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Xylonic acid GC-MS (5 TMS) - 70eV, Positivesplash10-01ri-9010530000-40d9e84d0d0c46398d442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Xylonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Positive-QTOFsplash10-00kb-1900000000-e3cef0374aff21260cd72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Positive-QTOFsplash10-03di-9300000000-384eb28c331f32dbc6ba2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Positive-QTOFsplash10-06vi-9000000000-d0a2c432969138e44fce2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Negative-QTOFsplash10-0q4u-9600000000-589c7ff1104495cd4dfd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Negative-QTOFsplash10-0c0c-9100000000-6ef37b1ab677d180a9e72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-8c40626d2c37b899053c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Positive-QTOFsplash10-01qd-8900000000-193a9d85b5228b7953792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Positive-QTOFsplash10-01ox-9100000000-8bec414894d0d33fe0152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Positive-QTOFsplash10-03dl-9000000000-c73340de3d69564bbdc52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 10V, Negative-QTOFsplash10-00os-9600000000-83177518f1e5617846aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 20V, Negative-QTOFsplash10-0a6r-9000000000-de3c726e9afb017f60dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Xylonic acid 40V, Negative-QTOFsplash10-0006-9000000000-bf22d6377249e618e7932021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. 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 ]
  2. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05411
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkXylonic acid
METLIN IDNot Available
PubChem Compound6971043
PDB IDNot Available
ChEBI ID48092
Food Biomarker OntologyNot Available
VMH IDXYLNT
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]