P. aeruginosa Metabolome Database: (S)-Lactaldehyde (PAMDB004860)

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

PAMDB004860

Identification

Name:

(S)-Lactaldehyde

Description:

L-lactaldehyde is an intermediate metabolite in the pyruvate metabolism pathway. L-lactaldehyde is irreversibly produced from pyruvaldehyde via the enzyme aldehyde reductase (EC:1.1.1.21) which is then irreversibly converted to propylene glycol via aldehyde reductase (EC:1.1.1.21).

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(+-)-2-Hydroxypropanal
(S)-Lactaldehyde
2-Hydroxypropanal
2-Hydroxypropionaldehyde
a-Hydroxypropionaldehyde
alpha-Hydroxypropionaldehyde
Hydroxypropionaldehyde
L-2-Hydroxypropionaldehyde
L-Lactaldehyde
α-Hydroxypropionaldehyde

Chemical Formula:

C₃H₆O₂

Average Molecular Weight:

74.079

Monoisotopic Molecular Weight:

74.036779433

InChI Key:

BSABBBMNWQWLLU-UHFFFAOYSA-N

InChI:

InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3

CAS number:

3913-64-2

IUPAC Name:

(2S)-2-hydroxypropanal

Traditional IUPAC Name:

L-lactaldehyde

SMILES:

[H]C(=O)C(C)O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as alpha-hydroxyaldehydes. These are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon.

Kingdom

Organic compounds

Super Class

Organooxygen compounds

Class

Carbonyl compounds

Sub Class

Aldehydes

Direct Parent

Alpha-hydroxyaldehydes

Alternative Parents

Substituents

Alpha-hydroxyaldehyde
Secondary alcohol
Hydrocarbon derivative
Short-chain aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

lactaldehyde (CHEBI:18041 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	658.0 mg/mL	ALOGPS
logP	-1	ALOGPS
logP	-0.63	ChemAxon
logS	0.95	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.91 m³·mol^-1	ChemAxon
Polarizability	7.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

L-Fuculose 1-phosphate <> Dihydroxyacetone phosphate + Lactaldehyde + (S)-Lactaldehyde
Water + Lactaldehyde + NAD + (S)-Lactaldehyde <>2 Hydrogen ion + L-Lactic acid + NADH
L-Rhamnulose 1-phosphate <> Dihydroxyacetone phosphate + Lactaldehyde + (S)-Lactaldehyde
2-Dehydro-3-deoxy-L-rhamnonate <> Lactaldehyde + Pyruvic acid + (S)-Lactaldehyde
(R)-Propane-1,2-diol + (S)-Propane-1,2-diol + NAD <> D-Lactaldehyde + (S)-Lactaldehyde + NADH + Hydrogen ion

Pathways:

Fructose and mannose metabolism pae00051
Glyoxylate and dicarboxylate metabolism pae00630
Microbial metabolism in diverse environments pae01120
Pentose and glucuronate interconversions pae00040
Propanoate metabolism pae00640
Pyruvate metabolism pae00620

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-1aa2338222aff31e5e0f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9000000000-c450e557b2fe7c5dc5a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-dceca37df952939d1084	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-cd6930d73efb436bc0ff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-97d1b594dd3b1d9b08b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-90fa8913085480b29a8a	View in MoNA

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	18041
HMDB ID	HMDB03052
Pubchem Compound ID	439231
Kegg ID	C00424
ChemSpider ID	388368
Wikipedia ID	Not Available
BioCyc ID	Not Available

(S)-Lactaldehyde (PAMDB004860)

Structure for (S)-Lactaldehyde (PAMDB004860)