P. aeruginosa Metabolome Database: 3-amino-4-hydroxybenzaldehyde (PAMDB120574)

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

PAMDB120574

Identification

Name:

3-amino-4-hydroxybenzaldehyde

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Not Available

Chemical Formula:

C₇H₇NO₂

Average Molecular Weight:

137.138

Monoisotopic Molecular Weight:

137.04768

InChI Key:

LMGGPKYAWHDOLR-UHFFFAOYSA-N

InChI:

InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

[CH](=O)C1(=CC=C(O)C(N)=C1)

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Aminophenol
O-aminophenol
Benzoyl
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Primary amine
Organic oxide
Organonitrogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline, hydroxybenzaldehyde (CHEBI:78237)
a small molecule (CPD-7367)

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	137.138 g/mol	PubChem
XLogP3	0.6	PubChem
Hydrogen Bond Donor Count	2	PubChem
Hydrogen Bond Acceptor Count	3	PubChem
Rotatable Bond Count	1	PubChem
Exact Mass	137.048 g/mol	PubChem
Monoisotopic Mass	137.048 g/mol	PubChem
Topological Polar Surface Area	63.3 A^2	PubChem
Heavy Atom Count	10	PubChem
Formal Charge	0	PubChem
Complexity	127	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	0	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:

3-amino-4-hydroxybenzaldehyde + acetyl-CoA → Hydrogen ion + 3-acetylamino-4-hydroxybenzaldehyde + coenzyme A

Pathways:

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
PUBCHEM	11521082

3-amino-4-hydroxybenzaldehyde (PAMDB120574)

Structure for 3-amino-4-hydroxybenzaldehyde (PAMDB120574)