ContaminantDB: 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:50:41 UTC

Update Date

2016-11-09 01:18:13 UTC

Accession Number

CHEM026188

Identification

Common Name

1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉NO₄

Average Molecular Mass

195.172 g/mol

Monoisotopic Mass

195.053 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-[2-hydroxy-5-(hydroxymethyl)-1H-pyrrol-1-yl]-2,3-dihydrofuran-2-one

Traditional Name

3-[2-hydroxy-5-(hydroxymethyl)pyrrol-1-yl]-3H-furan-2-one

SMILES

OCC1=CC=C(O)N1C1C=COC1=O

InChI Identifier

InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2

InChI Key

XUVJDFTVUZWJIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
2-furanone
Substituted pyrrole
Dihydrofuran
Enol ester
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Lactone
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Primary alcohol
Organic oxygen compound
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	5.96 g/L	ALOGPS
logP	0.88	ALOGPS
logP	0.18	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.12 m³·mol⁻¹	ChemAxon
Polarizability	18.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-f05a7ab71bd9346c7d48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-daeecec06188c9a05768	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-3900000000-a4077fc60d26a8c88484	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-e430dbd9811379e60265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w4l-0900000000-cb29ee6e034034d64f0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ff3-9700000000-a6672058a0f100f50acd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-3cdaf634b96b5cec1c4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-1900000000-eb76b5d52335e427beaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyr-4900000000-3d260379f85d4c8675b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-0900000000-6f78881a1ada262f20a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-9000000000-4c04fd131e5969a44fdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5d-9200000000-a73b18b29a3fbebdfdeb	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0302882

FooDB ID

FDB006666

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

59696407

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde (CHEM026188)

Structure for CHEM026188: 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde