P. aeruginosa Metabolome Database: indole-3-glycol aldehyde (PAMDB120167)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB120167

Identification

Name:

indole-3-glycol aldehyde

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

3-Indoleglycolaldehyde
3-Indoleglycolaldehyde
3-indolylglycolaldehyde

Chemical Formula:

C₁₀H₉NO₂

Average Molecular Weight:

175.187

Monoisotopic Molecular Weight:

175.06332

InChI Key:

XKZDNWMDLGQXML-UHFFFAOYSA-N

InChI:

InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H

CAS number:

Not Available

IUPAC Name:

hydroxy(1H-indol-3-yl)acetaldehyde

Traditional IUPAC Name:

Not Available

SMILES:

C2(=C(C1(C=CC=CC=1N2))C(O)C=O)

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Alpha-hydroxyaldehyde
Secondary alcohol
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycolaldehydes (CHEBI:15976)
a small molecule (3-INDOLYLGLYCOLALDEHYDE)

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	175.187 g/mol	PubChem
XLogP3	1.1	PubChem
Hydrogen Bond Donor Count	2	PubChem
Hydrogen Bond Acceptor Count	2	PubChem
Rotatable Bond Count	2	PubChem
Exact Mass	175.063 g/mol	PubChem
Monoisotopic Mass	175.063 g/mol	PubChem
Topological Polar Surface Area	53.1 A^2	PubChem
Heavy Atom Count	13	PubChem
Formal Charge	0	PubChem
Complexity	195	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	1	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

indole-3-glycol + NAD+ → indole-3-glycol aldehyde + NADH + Hydrogen ion

Pathways:

Spectra

Spectra:

Not Available

References

References:

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEMSPIDER	388979
PUBCHEM	439951
CHEBI	15976
LIGAND-CPD	C03230

indole-3-glycol aldehyde (PAMDB120167)

Structure for indole-3-glycol aldehyde (PAMDB120167)