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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:02:04 UTC
Update Date2022-03-07 03:17:35 UTC
HMDB IDHMDB0059750
Secondary Accession Numbers
  • HMDB59750
Metabolite Identification
Common NameD-Xylonic acid
Description​D-​Xylonic acid, also known as D-xylonate or 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. ​D-​Xylonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). These are fatty acids in which the chain bears an hydroxyl group.
Structure
Data?1563865970
Synonyms
ValueSource
D-XylonateChEBI
D-Xylonic acidGenerator
​D-​xylonateGenerator
L-Xylonic acidHMDB
Xylonic acidHMDB
2,3,4,5-Tetrahydroxypentanoic acidHMDB
XylonateHMDB
Chemical FormulaC5H10O6
Average Molecular Weight166.129
Monoisotopic Molecular Weight166.047738042
IUPAC Name(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid
Traditional Namexylonic acid
CAS Registry Number526-91-0
SMILES
OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1
InChI KeyQXKAIJAYHKCRRA-FLRLBIABSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Beta-hydroxy acid
  • Sugar acid
  • Short-chain hydroxy acid
  • Alpha-hydroxy acid
  • Fatty acid
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility258 g/LALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS0.19ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.31 m³·mol⁻¹ChemAxon
Polarizability14.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.80330932474
DeepCCS[M-H]-134.40730932474
DeepCCS[M-2H]-167.79530932474
DeepCCS[M+Na]+142.71530932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+134.232859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-131.332859911

Predicted Kovats Retention Indices

Underivatized

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

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Xylonic acid,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O1581.6Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)O1556.3Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)O1547.2Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #4C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)CO1552.7Semi standard non polar33892256
D-Xylonic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)CO1550.8Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O1647.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)CO1600.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1635.0Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1648.0Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1642.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #5C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1627.9Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #6C[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1642.7Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C1636.5Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #8C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)O1620.7Semi standard non polar33892256
D-Xylonic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)CO1611.7Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1704.2Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)CO1673.2Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1710.8Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1710.1Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O1701.6Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C1707.9Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #6C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1696.1Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #7C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O1699.2Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1707.7Semi standard non polar33892256
D-Xylonic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C1701.3Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O1734.6Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C1764.9Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1758.9Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1751.4Semi standard non polar33892256
D-Xylonic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1747.9Semi standard non polar33892256
D-Xylonic acid,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1774.2Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O1873.0Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O)C(=O)O1840.5Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O)C(=O)O1812.9Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)CO1837.2Semi standard non polar33892256
D-Xylonic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)CO1825.4Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O2100.7Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)CO2066.1Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2097.5Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2124.1Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2093.7Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2094.7Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2110.9Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2091.6Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2101.0Semi standard non polar33892256
D-Xylonic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2076.9Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2342.3Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2347.3Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2386.5Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2361.8Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2389.2Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2373.7Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2357.2Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2380.0Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2372.3Semi standard non polar33892256
D-Xylonic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2365.7Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2621.1Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2605.9Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2585.8Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2585.8Semi standard non polar33892256
D-Xylonic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2577.1Semi standard non polar33892256
D-Xylonic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2806.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Xylonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-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 - D-Xylonic acid 10V, Positive-QTOFsplash10-01qd-8900000000-193a9d85b5228b7953792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Xylonic acid 20V, Positive-QTOFsplash10-01ox-9100000000-8bec414894d0d33fe0152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Xylonic acid 40V, Positive-QTOFsplash10-03dl-9000000000-c73340de3d69564bbdc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Xylonic acid 10V, Negative-QTOFsplash10-00os-9600000000-83177518f1e5617846aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Xylonic acid 20V, Negative-QTOFsplash10-0a6r-9000000000-de3c726e9afb017f60dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Xylonic acid 40V, Negative-QTOFsplash10-0006-9000000000-bf22d6377249e618e7932021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5034782
KEGG Compound IDC00502
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6602431
PDB IDNot Available
ChEBI ID48093
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]