Record Information
Version1.0
Creation date2010-04-08 22:05:18 UTC
Update date2019-11-26 02:57:15 UTC
Primary IDFDB002261
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Threitol
DescriptionD-Threitol, also known as D-threo-tetritol, 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. D-Threitol exists in all living organisms, ranging from bacteria to humans. D-Threitol has been detected, but not quantified in, several different foods, such as domestic pigs (Sus scrofa domestica), caraways (Carum carvi), mushrooms, oyster mushrooms (Pleurotus ostreatus), and anatidaes (Anatidae). This could make D-threitol a potential biomarker for the consumption of these foods. D-Threitol, with regard to humans, has been found to be associated with several diseases such as colorectal cancer and uremia; D-threitol has also been linked to the inborn metabolic disorder ribose-5-phosphate isomerase deficiency. Based on a literature review a significant number of articles have been published on D-Threitol.
CAS Number2418-52-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
logP-2.5ChemAxon
pKa (Strongest Acidic)13.04ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.48 m³·mol⁻¹ChemAxon
Polarizability11.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10O4
IUPAC name(2R,3R)-butane-1,2,3,4-tetrol
InChI IdentifierInChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
InChI KeyUNXHWFMMPAWVPI-UHFFFAOYSA-N
Isomeric SMILESOCC(O)C(O)CO
Average Molecular Weight122.1198
Monoisotopic Molecular Weight122.057908808
Classification
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
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-01ox-9000000000-3ac2b797c104b943b1d72018-05-25View Spectrum
GC-MS, non-derivatized, GC-MS Spectrumsplash10-0gba-0930000000-e0204c8d02428c3e3770Spectrum
GC-MS, non-derivatized, GC-MS Spectrumsplash10-0gba-0960000000-d9fd44a0ca03aa2b2c7dSpectrum
GC-MS, non-derivatized, GC-MS Spectrumsplash10-0gba-0930000000-e0204c8d02428c3e3770Spectrum
GC-MS, non-derivatized, GC-MS Spectrumsplash10-0gba-0930000000-43c8af225d82ebe7adccSpectrum
Predicted GC-MS, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9000000000-8f6f577c436c69d84442Spectrum
Predicted GC-MS, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-7249000000-2b2a68afd8e4a9b09f96Spectrum
Predicted GC-MS, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-05tr-9500000000-c66e9c2cdca98e1a30732018-05-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-8c8289ff9dce6ace80fb2018-05-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-9a74ea83fa64739762c72018-05-25View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9000000000-34ad3cd7ef2c53acc8282021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0abi-9000000000-d8dd8f85d51c2fc749d52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-6484e77778aff48219572021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-b21b0229b3cca7a445e12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-9500000000-793c9703aa07422f10142016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pd-9000000000-c17f1bba91d64dbd9f412016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-7900000000-12421f1c391587323fb62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9400000000-45979a06d5c9cf0240d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-e4d3d8da2791448160162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9100000000-742e9e4308373a8d5b172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9000000000-7af74ca2560605f4e6d52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-9c835b7fd9ca2f9a74a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fe0-9200000000-5696f87e798d441fc0492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-98bfc31aa7d0786684e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-588ee6697087d42604222021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID147828
ChEMBL IDNot Available
KEGG Compound IDC16884
Pubchem Compound ID169019
Pubchem Substance IDNot Available
ChEBI ID48300
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04136
CRC / DFC (Dictionary of Food Compounds) IDHGW82-S:CHW60-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00037074
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.