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Showing Compound 2-Deoxy-L-ribono-1,4-lactone (FDB012177)

Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2019-11-26 03:06:20 UTC
Primary IDFDB012177
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Deoxy-L-ribono-1,4-lactone
Description2-Deoxy-L-ribono-1,4-lactone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 2-Deoxy-L-ribono-1,4-lactone has been detected, but not quantified in, herbs and spices. This could make 2-deoxy-L-ribono-1,4-lactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Deoxy-L-ribono-1,4-lactone.
CAS Number38996-14-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility972 g/LALOGPS
logP-1.4ALOGPS
logP-1.4ChemAxon
logS0.87ALOGPS
pKa (Strongest Acidic)13.76ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.48 m³·mol⁻¹ChemAxon
Polarizability11.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H8O4
IUPAC name4-hydroxy-5-(hydroxymethyl)oxolan-2-one
InChI IdentifierInChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2
InChI KeyYIXDEYPPAGPYDP-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(=O)CC1O
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
Classification
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Deoxy-L-ribono-1,4-lactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-4e32049a4673a6de72bfSpectrum
Predicted GC-MS2-Deoxy-L-ribono-1,4-lactone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fyc-9450000000-92d83ada9df91c9d60f9Spectrum
Predicted GC-MS2-Deoxy-L-ribono-1,4-lactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Deoxy-L-ribono-1,4-lactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-37cb807f4f63e57d6ce52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-3900000000-bbb62f307025d24b9a622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xv-9000000000-38a36b53a7b96d4944b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-0eb8bb3fc82b1aab62db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-9700000000-d390b15a36bc9e01b6d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c8d05329baea643884832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01qc-9800000000-fb30290c6119bf8c65dc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9300000000-b2e2864b1079ebb676892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f05d2843cb87988a637b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015m-9700000000-e10ac42a02abedf43b832021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9100000000-bb8af714819eda1b9dd02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6eeca0ca99324b4180c12021-09-22View Spectrum
NMRNot Available
ChemSpider ID3826058
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4635870
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33958
CRC / DFC (Dictionary of Food Compounds) IDNKQ16-N:HDY46-Z
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
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