Hmdb loader

Showing metabocard for Xylitol (HMDB0242149)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-27 05:04:07 UTC
Update Date2022-09-22 18:34:34 UTC
HMDB IDHMDB0242149
Secondary Accession NumbersNone
Metabolite Identification
Common NameXylitol
DescriptionXylitol, also known as xylisorb or meso-xylitol, belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. Xylitol exists in all living species, ranging from bacteria to plants to humans. Xylitol has been detected, but not quantified in, several different foods, such as lemon verbenas (Aloysia triphylla), root vegetables, lowbush blueberries (Vaccinium angustifolium), mangos (Mangifera indica), and rosemaries (Rosmarinus officinalis). This could make xylitol a potential biomarker for the consumption of these foods. Xylitol 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 Xylitol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242149 (Xylitol)


  Mrv1652302102020382D          

 10  9  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  0  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
    6.0474   -1.8414    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
    3.9039   -0.6039    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
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  0  0  0  0
  2  9  1  6  0  0  0
  1 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242149 (Xylitol)

HMDB0242149
     RDKit          3D
Xylitol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.7150    1.6625   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.3197   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -0.0899   -0.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4394   -0.8110   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.7482    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.1422   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.4588    0.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9844   -1.4191    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.8516    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    0.8878    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    2.5045   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    1.3558    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.0718   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.2021   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.7312   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7575    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -2.0623   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7369   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.2607    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.6483   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    1.1653    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.0474    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  6
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  6
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0242149 (Xylitol)


  Mrv1652302102020382D          

 10  9  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  0  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
    6.0474   -1.8414    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
    3.9039   -0.6039    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
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  0  0  0  0
  2  9  1  6  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242149

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?

> <INCHI_KEY>
HEBKCHPVOIAQTA-NGQZWQHPSA-N

> <FORMULA>
C5H12O5

> <MOLECULAR_WEIGHT>
152.1458

> <EXACT_MASS>
152.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.478298747170115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-pentane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.099683906666666

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.742189661908146

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.760078510562963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742034412471314

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
32.4411

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-pentane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242149 (Xylitol)

HMDB0242149
     RDKit          3D
Xylitol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.7150    1.6625   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.3197   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -0.0899   -0.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4394   -0.8110   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.7482    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.1422   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.4588    0.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9844   -1.4191    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.8516    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    0.8878    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    2.5045   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    1.3558    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.0718   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.2021   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.7312   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7575    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -2.0623   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7369   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.2607    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.6483   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    1.1653    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.0474    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  6
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  6
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

PDB for HMDB0242149 (Xylitol)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         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      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.621  -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       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0242149 (Xylitol)

COMPND    HMDB0242149
HETATM    1  O1  UNL     1      -2.715   1.662  -0.884  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.594   1.320  -0.078  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.219  -0.090  -0.487  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.439  -0.811  -0.197  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.176  -0.748   0.350  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.276  -2.142  -0.054  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.260  -0.459   0.006  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.984  -1.419   0.801  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.804   0.852   0.433  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.221   0.888   0.246  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.550   2.505  -1.370  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.987   1.356   0.960  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.825   2.072  -0.166  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.015  -0.202  -1.540  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.362  -1.731  -0.528  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.404  -0.758   1.412  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.213  -2.062  -1.056  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.458  -0.737  -1.025  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.483  -2.261   0.833  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.378   1.648  -0.249  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.626   1.165   1.448  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.562  -0.047   0.205  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6    7   16
CONECT    6   17
CONECT    7    8    9   18
CONECT    8   19
CONECT    9   10   20   21
CONECT   10   22
END
Download

SMILES for HMDB0242149 (Xylitol)

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

INCHI for HMDB0242149 (Xylitol)

InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
EutritHMDB
FluoretteHMDB
KlinitHMDB
KylitHMDB
Meso-xylitolHMDB
Wood sugar alcoholHMDB
XylisorbHMDB
Xylisorb 300HMDB
Xylisorb 700HMDB
XylitHMDB
Xylitab 100HMDB
Xylitab 300HMDB
Xylitab DCHMDB
XyliteHMDB
Xylite (sugar)HMDB
Xylitol CHMDB
XylitonHMDB
Xylo-pentitolHMDB
XylitolHMDB
Chemical FormulaC5H12O5
Average Molecular Weight152.1458
Monoisotopic Molecular Weight152.068473494
IUPAC Name(2R,4S)-pentane-1,2,3,4,5-pentol
Traditional Name(2R,4S)-pentane-1,2,3,4,5-pentol
CAS Registry NumberNot Available
SMILES
OC[C@H](O)C(O)[C@H](O)CO
InChI Identifier
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
InChI KeyHEBKCHPVOIAQTA-NGQZWQHPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar alcohols
Alternative Parents
Substituents
  • Sugar alcohol
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
Role
Industrial applicationBiological role
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 Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available125.2http://allccs.zhulab.cn/database/detail?ID=AllCCS00000392
Predicted Molecular Properties
PropertyValueSource
logP-2.5ALOGPS
logP-3.1ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)12.76ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.44 m³·mol⁻¹ChemAxon
Polarizability14.48 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]+134.0131661259
DarkChem[M-H]-126.96131661259
DeepCCS[M+H]+131.54430932474
DeepCCS[M-H]-128.96630932474
DeepCCS[M-2H]-164.79530932474
DeepCCS[M+Na]+139.71430932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.532859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-126.832859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-131.432859911

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. Predicted by Afia on May 17, 2022.0.97 minutes32390414
Predicted by Siyang on May 30, 20229.9252 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.57 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid616.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid332.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid25.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid312.0 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 Acid226.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)740.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid602.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid822.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid289.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate696.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA376.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water350.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
XylitolOC[C@H](O)C(O)[C@H](O)CO3114.2Standard polar33892256
XylitolOC[C@H](O)C(O)[C@H](O)CO1680.3Standard non polar33892256
XylitolOC[C@H](O)C(O)[C@H](O)CO1493.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Xylitol GC-MS (5 TMS)splash10-0gb9-0962000000-d64d55ac02d5d037d6792014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Xylitol GC-MS (Non-derivatized)splash10-0gb9-0962000000-d64d55ac02d5d037d6792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Xylitol GC-EI-TOF (Non-derivatized)splash10-0gba-0941000000-0d418fcb2879fa30315e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Xylitol GC-EI-TOF (Non-derivatized)splash10-0gba-0941000000-1842afabd092c907a9202017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xylitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9100000000-738016d8bd07caed9ccc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xylitol GC-MS (5 TMS) - 70eV, Positivesplash10-0a4i-6033900000-a5ac27dc62580d112ccd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xylitol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-014i-9600000000-42440e0b7d380a2973602012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-02t9-9000000000-d41bf19405e393c2be012012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-02t9-9000000000-3d14b034f5655c90b8902012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 20V, Negative-QTOFsplash10-0a4i-9000000000-f1fdaf270fa4019f06f02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 40V, Negative-QTOFsplash10-0a4i-9000000000-ef4e8d5500172a225da22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 10V, Negative-QTOFsplash10-0kg9-9300000000-5f1e0026beb6d5912fdc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 30V, Negative-QTOFsplash10-0a4i-9000000000-16f8d89acf9c1e54f7562021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 40V, Negative-QTOFsplash10-0abc-9000000000-697f2395fe4e49e15a912021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 20V, Negative-QTOFsplash10-0ab9-9000000000-efbaa28b4a07b54d55062021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 10V, Negative-QTOFsplash10-0pi9-9300000000-76b6c343711a853fd1552021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 10V, Positive-QTOFsplash10-066r-9000000000-70d02dc79a15c64e55312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 20V, Positive-QTOFsplash10-066u-9000000000-25d3b7bd0b03258cc7822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 35V, Negative-QTOFsplash10-0zmr-9500000000-09f08078748af68f5df32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xylitol 40V, Positive-QTOFsplash10-0006-9000000000-56a59a12a9043a7a1ccd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 10V, Positive-QTOFsplash10-0udi-1900000000-4f856d537cc8252ecc472016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 20V, Positive-QTOFsplash10-03di-9300000000-403bacad5117a30582df2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 40V, Positive-QTOFsplash10-03dl-9000000000-eb879b27e7b182cfe7c02016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 10V, Negative-QTOFsplash10-0udu-9400000000-3db6454ab3e2315aa7442016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 20V, Negative-QTOFsplash10-0btl-9200000000-b84c400427c7e44eb4dd2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 40V, Negative-QTOFsplash10-0a4l-9000000000-c37624fb31a8cb33b1632016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 10V, Positive-QTOFsplash10-014i-4900000000-d02566d106f64f56452d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 20V, Positive-QTOFsplash10-01ox-9000000000-94760e1883352d4864b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 40V, Positive-QTOFsplash10-0007-9000000000-a22bb5556fa857db4c5c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 10V, Negative-QTOFsplash10-0zmr-9500000000-1887747b16d168b096092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylitol 20V, Negative-QTOFsplash10-0a4i-9000000000-83f8fb1c321a951b0e7e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030801
KNApSAcK IDC00052270
Chemspider ID21391692
KEGG Compound IDC00379
BioCyc IDCPD-496
BiGG ID34810
Wikipedia LinkXylitol
METLIN IDNot Available
PubChem Compound6912
PDB IDNot Available
ChEBI ID1305691
Food Biomarker OntologyNot Available
VMH IDXYLT
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Enzymes

Enzyme Details
1. L-xylulose reductase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the NADPH-dependent reduction of several pentoses, tetroses, trioses, alpha-dicarbonyl compounds and L-xylulose. Participates in the uronate cycle of glucose metabolism. May play a role in the water absorption and cellular osmoregulation in the proximal renal tubules by producing xylitol, an osmolyte, thereby preventing osmolytic stress from occurring in the renal tubules.
Gene Name:
DCXR
Uniprot ID:
Q7Z4W1
Molecular weight:
25742.665
Enzyme Details
2. Sorbitol dehydrogenase
General function:
Involved in zinc ion binding
Specific function:
Converts sorbitol to fructose. Part of the polyol pathway that plays an important role in sperm physiology. May play a role in the sperm motility by providing an energetic source for sperm (By similarity).
Gene Name:
SORD
Uniprot ID:
Q00796
Molecular weight:
38324.25