Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:13 UTC
Primary IDFDB012117
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Deoxy-D-ribitol
Description2-Deoxy-D-ribitol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-Deoxy-D-ribitol has been detected, but not quantified in, herbs and spices. This could make 2-deoxy-D-ribitol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Deoxy-D-ribitol.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-Deoxy-D-ribitoldb_source
Predicted Properties
PropertyValueSource
Water Solubility669 g/LALOGPS
logP-2ALOGPS
logP-2.4ChemAxon
logS0.69ALOGPS
pKa (Strongest Acidic)13.32ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.34 m³·mol⁻¹ChemAxon
Polarizability13.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H12O4
IUPAC namepentane-1,2,3,5-tetrol
InChI IdentifierInChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2
InChI KeyZDAWZDFBPUUDAY-UHFFFAOYSA-N
Isomeric SMILESOCCC(O)C(O)CO
Average Molecular Weight136.1464
Monoisotopic Molecular Weight136.073558872
Classification
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.11%; H 8.88%; O 47.01%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -17 (c, 0.3 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Deoxy-D-ribitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9000000000-839920e63ae81833c843Spectrum
Predicted GC-MS2-Deoxy-D-ribitol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-8239400000-e124927e21f7d46072ccSpectrum
Predicted GC-MS2-Deoxy-D-ribitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-1900000000-1d6f0c49719625480ec0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-930d72de6d5f26e844ffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pba-9200000000-cfcf887fe98d3efc39aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-2700ddc4f5cfbb58b270Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0551-9300000000-9cbfd49729ae70e723c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abm-9000000000-2c75d0978b923b706f82Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9600000000-27094c8c9dff7a6077d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-7d8d0517d4705455e257Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-fe53649d05e8056353deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-7900000000-f1f7bfd37043335b02c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k92-9300000000-2e0d55e703bfc59cd5daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-60ddf91bc24f49a7d70cSpectrum
NMRNot Available
ChemSpider ID218353
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID249377
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33919
CRC / DFC (Dictionary of Food Compounds) IDHBO88-B:HDJ67-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference