ContaminantDB: Ribonolactone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:10:16 UTC

Update Date

2016-11-09 01:17:20 UTC

Accession Number

CHEM021695

Identification

Common Name

Ribonolactone

Class

Small Molecule

Description

A five-membered form of ribonolactone having D-configuration.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
D-(+)-Ribonic acid gamma-lactone	ChEBI
D-Ribonic acid-1,4-lactone	ChEBI
D-Ribono-gamma-lactone	ChEBI
D-Ribonolactone	ChEBI
D-Ribopentono-1,4-lactone	ChEBI
Ribono-gamma-lactone	ChEBI
D-(+)-Ribonate g-lactone	Generator
D-(+)-Ribonate gamma-lactone	Generator
D-(+)-Ribonate γ-lactone	Generator
D-(+)-Ribonic acid g-lactone	Generator
D-(+)-Ribonic acid γ-lactone	Generator
D-Ribonate-1,4-lactone	Generator
D-Ribono-g-lactone	Generator
D-Ribono-γ-lactone	Generator
Ribono-g-lactone	Generator
Ribono-γ-lactone	Generator
D(+)-Ribonic acid gamma-lactone	HMDB
D-(+)-Ribonone-1.4-lactone	HMDB
D-ribono-1,4-Lactone	HMDB
delta-(+)-Ribonic acid g-lactone	HMDB
delta-(+)-Ribonic acid gamma-lactone	HMDB
delta-(+)-Ribonone-1.4-lactone	HMDB
delta-ribono-1,4-Lactone	HMDB
delta-ribono-gamma-Lactone	HMDB
delta-Ribonolactone	HMDB
delta-ribopentono-1,4-Lactone	HMDB
Deoxyribonolactone	HMDB
gamma-Lactone OF ribonate	HMDB
gamma-Lactone OF ribonic acid	HMDB
gamma-Lactone-ribonate	HMDB
gamma-Lactone-ribonic acid	HMDB
Ribonolactone	ChEBI

Chemical Formula

C₅H₈O₅

Average Molecular Mass

148.114 g/mol

Monoisotopic Mass

148.037 g/mol

CAS Registry Number

5336-08-3

IUPAC Name

(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one

Traditional Name

D-ribosone

SMILES

OC[C@H]1OC(=O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1

InChI Key

CUOKHACJLGPRHD-BXXZVTAOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

butan-4-olide (CHEBI:74168 )
ribonolactone (CHEBI:74168 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	847 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.1	ChemAxon
logS	0.76	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.82 m³·mol⁻¹	ChemAxon
Polarizability	12.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0gb9-1940000000-94abb554de5192928a9d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0gb9-1940000000-94abb554de5192928a9d	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0gba-0930000000-4632c741ce0480cf1b5a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9100000000-a5e444f62624dbfcd6fa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0fmr-8495000000-9bc99dc8dea71b2b2868	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-0900000000-c1cfbb14a5897b9ed6f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0udi-2900000000-d5f9f85cfe0854052394	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9100000000-d89f133906bd80602502	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-1900000000-b64ac3389c7d8b379f19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-1900000000-c09704319f6945661841	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-446348aa4d5976158197	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-791200554bb4c8c773e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1900000000-6ba9f7411098c2510897	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-60c2f7da80588ed50ba2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-054k-8900000000-c714107d5f4ef369bf5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-bc8dd374ff0254696d9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-9a547cc1ba49997144c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2900000000-e907f82a388dab97e8a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0mc3-9400000000-a5c59004054eb153ecbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-599e9990982d7f00bd09	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum