Record Information
Version1.0
Creation date2010-04-08 22:14:08 UTC
Update date2019-11-26 03:17:06 UTC
Primary IDFDB019106
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4-Dideoxy-1,4-imino-D-ribitol
Description1,4-Dideoxy-1,4-imino-D-ribitol, also known as 2-hydroxymethyl-pyrrolidine-3,4-diol or DRIB, belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 1,4-Dideoxy-1,4-imino-D-ribitol has been detected, but not quantified in, fruits and wax apples (Eugenia javanica). This could make 1,4-dideoxy-1,4-imino-D-ribitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Dideoxy-1,4-imino-D-ribitol.
CAS Number105990-41-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility659 g/LALOGPS
logP-1.8ALOGPS
logP-2.3ChemAxon
logS0.69ALOGPS
pKa (Strongest Acidic)13.32ChemAxon
pKa (Strongest Basic)9.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area72.72 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.61 m³·mol⁻¹ChemAxon
Polarizability13.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H11NO3
IUPAC name2-(hydroxymethyl)pyrrolidine-3,4-diol
InChI IdentifierInChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2
InChI KeyOQEBIHBLFRADNM-UHFFFAOYSA-N
Isomeric SMILESOCC1NCC(O)C1O
Average Molecular Weight133.1457
Monoisotopic Molecular Weight133.073893223
Classification
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,4-Dideoxy-1,4-imino-D-ribitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9300000000-f23c9a4f171e1152f8cdSpectrum
Predicted GC-MS1,4-Dideoxy-1,4-imino-D-ribitol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0032-4291000000-b3faddd4d0656d194754Spectrum
Predicted GC-MS1,4-Dideoxy-1,4-imino-D-ribitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,4-Dideoxy-1,4-imino-D-ribitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,4-Dideoxy-1,4-imino-D-ribitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-1900000000-a3fd3276e89e0741b78b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9700000000-262f43f2a39279208ba92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-f592217fddd172b3bceb2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-79101bb450a92b55c7072015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w30-5900000000-131d7c9c8faad0c364392015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a8f9f66c63509a9cc3532015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-0900000000-d7ddef4d09137dda450c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9500000000-571e3b76b70f4e7e07fd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-cd83a3c53da085536ec72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-5900000000-e3cf2bca6b9da0221bb92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-5d29c2463648aff0184a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-f4c4773da7b9c344047c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID1295
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1335
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB03411
HMDB IDHMDB39499
CRC / DFC (Dictionary of Food Compounds) IDCFH38-C:LPD26-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00036384
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
MSDSNot Available
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.