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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:55 UTC
HMDB IDHMDB0000539
Secondary Accession Numbers
  • HMDB00539
Metabolite Identification
Common NameArabinonic acid
DescriptionArabinonic acid, also known as D-arabinonate or arabate, 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. Arabinonic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make arabinonic acid a potential biomarker for the consumption of these foods. Arabinonic acid 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 Arabinonic acid.
Structure
Data?1676999695
Synonyms
ValueSource
D-Arabonic acidChEBI
D-Arabinonic acidKegg
D-ArabonateGenerator
D-ArabinonateGenerator
ArabinonateGenerator
ArabateHMDB
Arabic acid, sodium saltHMDB
Sodium arabateHMDB
Arabic acidHMDB
2,3,4,5-Tetrahydroxypentanoic acidHMDB
ArabonateHMDB
Arabonic acidHMDB
Chemical FormulaC5H10O6
Average Molecular Weight166.1293
Monoisotopic Molecular Weight166.047738052
IUPAC Name(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid
Traditional Namearabinonate
CAS Registry Number488-30-2
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-JJYYJPOSSA-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
StateSolid
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
Polarizability14.38 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]+136.22631661259
DarkChem[M-H]-130.55431661259
AllCCS[M+H]+138.08832859911
AllCCS[M-H]-127.53432859911
DeepCCS[M+H]+136.77730932474
DeepCCS[M-H]-134.38130932474
DeepCCS[M-2H]-167.73730932474
DeepCCS[M+Na]+142.68930932474
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
Arabinonic acidOC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O3002.2Standard polar33892256
Arabinonic acidOC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O1570.5Standard non polar33892256
Arabinonic acidOC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O1566.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Arabinonic acid,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)O1581.6Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)O1556.3Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)CO1547.2Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #4C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)CO1552.7Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)CO1550.8Semi standard non polar33892256
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic acid,2TMS,isomer #5C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@@H](CO)O[Si](C)(C)C1627.9Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #6C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C1642.7Semi standard non polar33892256
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic acid,3TMS,isomer #7C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1699.2Semi standard non polar33892256
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)CO1812.9Semi standard non polar33892256
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2094.7Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2110.9Semi standard non polar33892256
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2380.0Semi standard non polar33892256
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Arabinonic 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
Experimental GC-MSGC-MS Spectrum - Arabinonic acid GC-MS (5 TMS)splash10-0uxu-0981000000-debb900d41dd071aa4152014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Arabinonic acid GC-MS (Non-derivatized)splash10-0uxu-0981000000-debb900d41dd071aa4152017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9100000000-02fb307ca31012b940312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (5 TMS) - 70eV, Positivesplash10-01ri-9010530000-40d9e84d0d0c46398d442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Positive-QTOFsplash10-00kb-1900000000-e3cef0374aff21260cd72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Positive-QTOFsplash10-03di-9300000000-384eb28c331f32dbc6ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 40V, Positive-QTOFsplash10-06vi-9000000000-d0a2c432969138e44fce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Negative-QTOFsplash10-0q4u-9600000000-589c7ff1104495cd4dfd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Negative-QTOFsplash10-0c0c-9100000000-6ef37b1ab677d180a9e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-8c40626d2c37b899053c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Positive-QTOFsplash10-01qd-8900000000-193a9d85b5228b7953792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Positive-QTOFsplash10-01ox-9100000000-8bec414894d0d33fe0152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 40V, Positive-QTOFsplash10-03dl-9000000000-c73340de3d69564bbdc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Negative-QTOFsplash10-00os-9600000000-83177518f1e5617846aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Negative-QTOFsplash10-0a6r-9000000000-de3c726e9afb017f60dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic 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)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
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
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022102
KNApSAcK IDC00054454
Chemspider ID108861
KEGG Compound IDC00878
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122045
PDB IDNot Available
ChEBI ID20912
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceDolnik, V.; Bocek, P.; Sistkova, L.; Korbl, J. Analytical control of arabonic acid production by isotachophoresis. Journal of Chromatography (1982), 246(2), 343-5.
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 ]