P. aeruginosa Metabolome Database: Octadecanoate (N-C18:0) (PAMDB001745)

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

PAMDB001745

Identification

Name:

Octadecanoate (N-C18:0)

Description:

Octadecanoate (n-c18:0) belongs to the class of Straight Chain Fatty Acids. These are fatty acids with a straight aliphatic chain. (inferred from compound structure)Stearic acid (STAIR-ik or STEER-ik) is the saturated fatty acid with an 18 carbon chain and has the IUPAC name octadecanoic acid. It is a waxy solid, and its chemical formula is CH3(CH2)16CO2H. Its name comes from the Greek word ???α? st?ar, which means tallow. The salts and esters of stearic acid are called stearates. Stearic acid is one of the most common saturated fatty acids found in nature following palmitic acid. (WikiPedia)

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Octadecanoate (N-C18:0)
Octadecanoic acid (N-C18:0)
Stearate
Stearic acid

Chemical Formula:

C₁₈H₃₅O₂

Average Molecular Weight:

283.4693

Monoisotopic Molecular Weight:

283.263705364

InChI Key:

QIQXTHQIDYTFRH-UHFFFAOYSA-M

InChI:

InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1

CAS number:

Not Available

IUPAC Name:

octadecanoate

Traditional IUPAC Name:

n-octadecanoate

SMILES:

CCCCCCCCCCCCCCCCCC([O-])=O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Straight chain fatty acid
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

straight-chain saturated fatty acid anion (CHEBI:25629 )
long-chain fatty acid anion (CHEBI:25629 )
fatty acid anion 18:0 (CHEBI:25629 )
a saturated fatty acid (STEARIC_ACID )
a long-chain fatty acid (STEARIC_ACID )

Physical Properties

State:

Not Available

Charge:

-1

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	5.59e-05 mg/mL	ALOGPS
logP	8.21	ALOGPS
logP	7.15	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	97.12 m³·mol^-1	ChemAxon
Polarizability	38.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Membrane

Reactions:

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0090000000-867ced01348107216866	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00m0-3390000000-bdd5325683dba05cefcf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-8f0a4c3d07b1c10ef2c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-48b9b6a6fb5660ac2107	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-0090000000-47b9b3271b7323f04871	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-4790000000-8aa77bbde9c547498884	View in MoNA

References

References:

Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	25629
HMDB ID	Not Available
Pubchem Compound ID	3033836
Kegg ID	C01530
ChemSpider ID	2298422
Wikipedia ID	Not Available
BioCyc ID	STEARIC_ACID
EcoCyc ID	STEARIC_ACID

Enzymes

Protein Details

• Lysophospholipase L2

General function:: Lipid transport and metabolism
Specific function:: 2-lysophosphatidylcholine + H(2)O = glycerophosphocholine + a carboxylate
Gene Name:: pldB
Locus Tag:: PA5089
Molecular weight:: 83.4 kDa

Reactions

2-lysophosphatidylcholine + H(2)O = glycerophosphocholine + a carboxylate.

Protein Details

• Acyl-CoA thioesterase I

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes only long chain acyl thioesters (C12-C18). Specificity similar to chymotrypsin
Gene Name:: tesA
Locus Tag:: PA2856
Molecular weight:: 21 kDa

Reactions

2-lysophosphatidylcholine + H(2)O = glycerophosphocholine + a carboxylate.

Protein Details

• Long-chain-fatty-acid--CoA ligase

General function:: Involved in catalytic activity
Specific function:: Catalyzes the esterification, concomitant with transport, of exogenous long-chain fatty acids into metabolically active CoA thioesters for subsequent degradation or incorporation into phospholipids
Gene Name:: fadD
Locus Tag:: PA3299
Molecular weight:: 61.7 kDa

Reactions

ATP + a long-chain fatty acid + CoA = AMP + diphosphate + an acyl-CoA.

Protein Details

• Acyl-CoA thioesterase 2

General function:: Involved in acyl-CoA hydrolase activity
Specific function:: Can hydrolyze a broad range of acyl-CoA thioesters. Its physiological function is not known
Gene Name:: tesB
Locus Tag:: PA3942
Molecular weight:: 32.9 kDa

Protein Details

• Acyl carrier protein

General function:: Involved in fatty acid biosynthetic process
Specific function:: Carrier of the growing fatty acid chain in fatty acid biosynthesis
Gene Name:: acpP
Locus Tag:: PA2966
Molecular weight:: 8.7 kDa

Octadecanoate (N-C18:0) (PAMDB001745)

Structure for Octadecanoate (N-C18:0) (PAMDB001745)

Enzymes

Reactions

Reactions

Reactions

Transporters