Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:58 UTC
HMDB IDHMDB0000568
Secondary Accession Numbers
  • HMDB00568
Metabolite Identification
Common NameD-Arabitol
DescriptionD-Arabitol is a polyol. Polyols are sugar alcohols linked to the pentose phosphate pathway (PPP). They are classified on the basis of the number of carbon atoms. Polyols occur in body fluids. A patient with leukoencephalopathy and peripheral neuropathy has been identified as suffering from ribose-5-phosphate isomerase (RPI) deficiency, a defect in the PPP. In this disorder, highly elevated concentrations of the C5 polyols such as D-arabitol are found in body fluids. In addition, transaldolase deficiency, another defect in the PPP, has been diagnosed in a patient with mainly liver problems among others. This patient had increased concentrations of polyols, mainly D-arabitol. So far, the pathophysiological role of polyols is relatively unknown. It is thought that D-arabitol is a metabolic end-product in humans. The strong brain-CSF-plasma gradient of polyols in the patient with RPI deficiency suggested a primary metabolic disorder. The mechanisms of brain and neuronal damage in RPI deficiency remain to be elucidated. A neurotoxic effect due to the accumulation of the polyols may play a role. D-Arabitol is a product of the enzyme D-arabinitol 4-dehydrogenase (EC 1.1.1.11) in the pentose and glucuronate interconversion pathway (PMID: 16435225 , J Inherit Metab Dis. 2005;28(6):1181-3). D-Arabitol has also been found to be a fungal metabolite, urinary D-Arabinitol is a marker for invasive candidiasis or infection by Candida fungal species (PMID: 15183861 ; PMID: 10647119 ). It can also a metabolite in Debaryomyces, Pichia and Zygosaccharomyces (PMID: 25809659 ).
Structure
Data?1676999698
Synonyms
ValueSource
D-ArabinolChEBI
D-LyxitolChEBI
D-ArabinitolKegg
Arabitol, (D)-isomerHMDB
ArabitolHMDB
D-(+)-ArabitolHMDB
(+--)-ArabitolHMDB
DL-ArabitolHMDB
Arabino-pentitolHMDB
LyxitolHMDB
D-ArabitolChEBI
Chemical FormulaC5H12O5
Average Molecular Weight152.1458
Monoisotopic Molecular Weight152.068473494
IUPAC Name(2R,4R)-pentane-1,2,3,4,5-pentol
Traditional Namearabitol
CAS Registry Number488-82-4
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-/m1/s1
InChI KeyHEBKCHPVOIAQTA-QWWZWVQMSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point101 - 104 °CNot Available
Boiling Point494.53 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility729 mg/mLNot Available
LogP-3.774 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility664 g/LALOGPS
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
Polarizability14.28 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
AllCCS[M+H]+135.82732859911
AllCCS[M-H]-126.79532859911
DeepCCS[M+H]+131.6930932474
DeepCCS[M-H]-129.1130932474
DeepCCS[M-2H]-164.84830932474
DeepCCS[M+Na]+139.76730932474
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 Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-ArabitolOC[C@@H](O)C(O)[C@H](O)CO3114.0Standard polar33892256
D-ArabitolOC[C@@H](O)C(O)[C@H](O)CO1680.3Standard non polar33892256
D-ArabitolOC[C@@H](O)C(O)[C@H](O)CO1493.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Arabitol,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)C(O)[C@H](O)CO1571.6Semi standard non polar33892256
D-Arabitol,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)C(O)[C@H](O)CO1551.1Semi standard non polar33892256
D-Arabitol,1TMS,isomer #3C[Si](C)(C)OC([C@H](O)CO)[C@H](O)CO1516.8Semi standard non polar33892256
D-Arabitol,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O)[C@H](O)CO1598.5Semi standard non polar33892256
D-Arabitol,2TMS,isomer #2C[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C)[C@H](O)CO1580.3Semi standard non polar33892256
D-Arabitol,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)C(O)[C@@H](CO)O[Si](C)(C)C1626.9Semi standard non polar33892256
D-Arabitol,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)C(O)[C@H](O)CO[Si](C)(C)C1622.6Semi standard non polar33892256
D-Arabitol,2TMS,isomer #5C[Si](C)(C)OC([C@H](O)CO)[C@@H](CO)O[Si](C)(C)C1581.5Semi standard non polar33892256
D-Arabitol,2TMS,isomer #6C[Si](C)(C)O[C@H](CO)C(O)[C@@H](CO)O[Si](C)(C)C1606.4Semi standard non polar33892256
D-Arabitol,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)CO1653.6Semi standard non polar33892256
D-Arabitol,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H](CO)O[Si](C)(C)C1665.4Semi standard non polar33892256
D-Arabitol,3TMS,isomer #3C[Si](C)(C)OC[C@@H](O)C(O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1676.7Semi standard non polar33892256
D-Arabitol,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1668.8Semi standard non polar33892256
D-Arabitol,3TMS,isomer #5C[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C1684.5Semi standard non polar33892256
D-Arabitol,3TMS,isomer #6C[Si](C)(C)OC([C@@H](CO)O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1662.6Semi standard non polar33892256
D-Arabitol,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1687.4Semi standard non polar33892256
D-Arabitol,4TMS,isomer #2C[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1704.8Semi standard non polar33892256
D-Arabitol,4TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1705.2Semi standard non polar33892256
D-Arabitol,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1735.0Semi standard non polar33892256
D-Arabitol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O)[C@H](O)CO1817.5Semi standard non polar33892256
D-Arabitol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)C(O)[C@H](O)CO1786.0Semi standard non polar33892256
D-Arabitol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC([C@H](O)CO)[C@H](O)CO1766.1Semi standard non polar33892256
D-Arabitol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)CO2048.5Semi standard non polar33892256
D-Arabitol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)CO2034.9Semi standard non polar33892256
D-Arabitol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2065.5Semi standard non polar33892256
D-Arabitol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O)[C@H](O)CO[Si](C)(C)C(C)(C)C2073.9Semi standard non polar33892256
D-Arabitol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC([C@H](O)CO)[C@@H](CO)O[Si](C)(C)C(C)(C)C2032.6Semi standard non polar33892256
D-Arabitol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H](CO)C(O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2041.7Semi standard non polar33892256
D-Arabitol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)CO2294.6Semi standard non polar33892256
D-Arabitol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2311.7Semi standard non polar33892256
D-Arabitol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2316.7Semi standard non polar33892256
D-Arabitol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2323.5Semi standard non polar33892256
D-Arabitol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C2340.2Semi standard non polar33892256
D-Arabitol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2312.5Semi standard non polar33892256
D-Arabitol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2536.7Semi standard non polar33892256
D-Arabitol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2555.7Semi standard non polar33892256
D-Arabitol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2546.1Semi standard non polar33892256
D-Arabitol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2745.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - D-Arabitol GC-MS (5 TMS)splash10-0gb9-0982000000-4e5007f03273cea8b23e2014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_4_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_4_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TMS_5_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabitol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01vo-9000000000-f065454e8412613f8ecd2018-05-25Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-01ba-9500000000-67233150807800e941f02018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-01b9-9000000000-1ff17a8b87bbab9a36222018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-044i-9000000000-e0e330c8a899be718f602018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Linear Ion Trap , negative-QTOFsplash10-00m0-2900000000-c6b1101b88fa522fabd02018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol , negative-QTOFsplash10-0zmr-9500000000-164d598431954fc1aeae2018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol , negative-QTOFsplash10-0uki-9600000000-b90e9cee04cd0631b5992018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Linear Ion Trap , positive-QTOFsplash10-00e9-2900000000-75413a29e8c6b3d9a6a12018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Linear Ion Trap , positive-QTOFsplash10-0udi-0900000000-c5cc931b9156365c4ca72018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Linear Ion Trap , positive-QTOFsplash10-0a5a-0900000000-94cf956e3f47a633d5722018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol Linear Ion Trap , positive-QTOFsplash10-03k9-0900000000-f0634d5b1d1f523b3caa2018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Arabitol 35V, Negative-QTOFsplash10-00do-9000000000-564c4ccf05ac119a3ac22021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 10V, Positive-QTOFsplash10-0udi-1900000000-4f856d537cc8252ecc472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 20V, Positive-QTOFsplash10-03di-9300000000-403bacad5117a30582df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 40V, Positive-QTOFsplash10-03dl-9000000000-eb879b27e7b182cfe7c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 10V, Negative-QTOFsplash10-0udu-9400000000-3db6454ab3e2315aa7442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 20V, Negative-QTOFsplash10-0btl-9200000000-b84c400427c7e44eb4dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 40V, Negative-QTOFsplash10-0a4l-9000000000-c37624fb31a8cb33b1632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 10V, Positive-QTOFsplash10-014i-4900000000-d02566d106f64f56452d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 20V, Positive-QTOFsplash10-01ox-9000000000-94760e1883352d4864b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 40V, Positive-QTOFsplash10-0007-9000000000-a22bb5556fa857db4c5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 10V, Negative-QTOFsplash10-0zmr-9500000000-1887747b16d168b096092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 20V, Negative-QTOFsplash10-0a4i-9000000000-83f8fb1c321a951b0e7e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabitol 40V, Negative-QTOFsplash10-0a4l-9000000000-ad178d7c96ba63131c182021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2018-05-25Wishart 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
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified3 (0-5) uMAdolescent (13-18 years old)Not Specified
Normal
details
BloodDetected and Quantified0 uMNot SpecifiedNot SpecifiedNormal
    • Geigy Scientific ...
details
Cerebrospinal Fluid (CSF)Detected and Quantified19.0 +/- 6.3 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
Cerebrospinal Fluid (CSF)Detected and Quantified9.0-39.0 uMAdolescent (13-18 years old)Both
Normal
details
Cerebrospinal Fluid (CSF)Detected and Quantified19.0 +/- 6.3 uMNot SpecifiedNot SpecifiedNormal
    • Geigy Scientific ...
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified16-89 umol/mmol creatinineAdolescent (13-18 years old)Both
Normal
details
UrineDetected and Quantified19.0 +/- 6.0 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified53.153 +/- 16.798 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
details
UrineDetected and Quantified23 (8-36) umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified115 (32 - 198) uMAdolescent (13-18 years old)MaleRibose-5-Phosphate Isomerase Deficiency details
BloodDetected and Quantified39.4 (0.7-788) uMAdult (>18 years old)Both
Invasive candidiasis
details
Cerebrospinal Fluid (CSF)Detected and Quantified3342-5535 uMAdolescent (13-18 years old)Both
Ribose-5-Phosphate Isomerase Deficiency
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
UrineDetected and Quantified1021 - 1612 umol/mmol creatinineAdult (>18 years old)Both
Ribose-5-Phosphate Isomerase Deficiency
details
UrineDetected and Quantified63.837 +/- 87.775 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
details
Associated Disorders and Diseases
Disease References
Ribose-5-phosphate isomerase deficiency
  1. Huck JH, Verhoeven NM, Struys EA, Salomons GS, Jakobs C, van der Knaap MS: Ribose-5-phosphate isomerase deficiency: new inborn error in the pentose phosphate pathway associated with a slowly progressive leukoencephalopathy. Am J Hum Genet. 2004 Apr;74(4):745-51. Epub 2004 Feb 25. [PubMed:14988808 ]
Invasive candidiasis
  1. Kiehn TE, Bernard EM, Gold JW, Armstrong D: Candidiasis: detection by gas-liquid chromatography of D-arabinitol, a fungal metabolite, in human serum. Science. 1979 Nov 2;206(4418):577-80. [PubMed:493963 ]
Colorectal cancer
  1. 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 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
  • 608611 (Ribose-5-phosphate isomerase deficiency)
  • 114500 (Colorectal cancer)
  • 610247 (Eosinophilic esophagitis)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001475
KNApSAcK IDC00052193
Chemspider ID84971
KEGG Compound IDC01904
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkD-arabinitol
METLIN ID5551
PubChem Compound94154
PDB IDNot Available
ChEBI ID18333
Food Biomarker OntologyNot Available
VMH IDABT_D
MarkerDB IDMDB00000189
Good Scents IDrw1233671
References
Synthesis ReferenceDelobeau, Didier; Moine, Didier. Process for the preparation of d-arabitol from lactose. Eur. Pat. Appl. (1997), 9 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kiehn TE, Bernard EM, Gold JW, Armstrong D: Candidiasis: detection by gas-liquid chromatography of D-arabinitol, a fungal metabolite, in human serum. Science. 1979 Nov 2;206(4418):577-80. [PubMed:493963 ]
  2. Klusmann A, Fleischer W, Waldhaus A, Siebler M, Mayatepek E: Influence of D-arabitol and ribitol on neuronal network activity. J Inherit Metab Dis. 2005;28(6):1181-3. [PubMed:16435225 ]
  3. Hui M, Cheung SW, Chin ML, Chu KC, Chan RC, Cheng AF: Development and application of a rapid diagnostic method for invasive Candidiasis by the detection of D-/L-arabinitol using gas chromatography/mass spectrometry. Diagn Microbiol Infect Dis. 2004 Jun;49(2):117-23. doi: 10.1016/j.diagmicrobio.2004.02.006. [PubMed:15183861 ]
  4. Christensson B, Sigmundsdottir G, Larsson L: D-arabinitol--a marker for invasive candidiasis. Med Mycol. 1999 Dec;37(6):391-6. [PubMed:10647119 ]
  5. Kordowska-Wiater M: Production of arabitol by yeasts: current status and future prospects. J Appl Microbiol. 2015 Aug;119(2):303-14. doi: 10.1111/jam.12807. Epub 2015 Apr 8. [PubMed:25809659 ]
  6. 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 ]