Livestock Metabolome Database: Showing metabocard for PC(24:0/14:0) (LMDB01203)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-18 19:06:25 UTC

Update Date

2021-04-30 20:57:46 UTC

Lmdb

LMDB01203

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(24:0/14:0)

Description

PC(24:0/14:0) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(24:0/14:0), in particular, consists of one tetracosanoyl chain to the C-1 atom, and one tetradecanoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Lignoceroyl-2-myristoyl-sn-glycero-3-phosphocholine	ChEBI
GPCho(24:0/14:0)	ChEBI
GPCho(38:0)	ChEBI
Phosphatidylcholine(24:0/14:0)	ChEBI
PC(38:0)	HMDB
Lecithin	HMDB
1-Tetracosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine	HMDB
Phosphatidylcholine(38:0)	HMDB
PC(24:0/14:0)	Lipid Annotator, ChEBI

Chemical Formula

Not Available

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

trimethyl(2-{[(2R)-3-(tetracosanoyloxy)-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[(2R)-3-(tetracosanoyloxy)-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium

CAS Registry Number

Not Available

SMILES

InChI Identifier

Not Available

InChI Key

Not Available

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylcholine 38:0 (CHEBI:86163 )

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.15	ALOGPS
logP	10.78	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	243.47 m³·mol⁻¹	ChemAxon
Polarizability	104.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-9154222140-c4f5941184fa67c66f65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w39-7689313120-28ec69a320531b52956e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-9114304300-c7d5f152550307001bb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0039000030-3c7dd73069592f0823fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0019000100-8f095b1e955ed93a08da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r0-6269010000-a44fd3494c6ca57e79df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-365911e721a76ffee000	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-0600000090-022d21ba75bc81c0ceed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900212120-838a88ddae96c27d34e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-e6f7d8db426f55091d73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000190-96494445c96bdd74b3a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-0101339110-ad35fa71d0d727d98235	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000090-ab8d71844e7212b94b6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1076002390-703b057b8e04609cb82f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r0-3396020000-ff42eec96b71f4c53a51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-58f1a7da20ee8f926b70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000190-44eaa526f0e6d96d492b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4k-0600319110-2e20d50dc11379a62510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000090-19973eb720afe4f7d087	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0011000090-907db046d6942c2c28c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0vmi-0099000090-a8f592a9e4e5ff39f4f8	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Serum

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Serum	Detected and Quantified	0.53 +/- 0.23 uM	Not Available	Ovine	Candidate serum m...	details
Serum	Detected and Quantified	1.3015 +/- 0.4106 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.0292 +/- 0.2058 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.1189 +/- 0.2512 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.3025 +/- 0.5561 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.0878 +/- 0.2744 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.2023 +/- 0.3916 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.1788 +/- 0.3978 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.0563 +/- 0.2479 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.3514 +/- 0.6565 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.2709 +/- 0.4489 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.2027 +/- 0.5534 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1.1126 +/- 0.4134 uM	Normal	Ovine	Goldansaz et al.,...	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0008755

FooDB ID

FDB025945

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

Not Available

ChEBI ID

86163

PubChem Compound ID

53479431

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PC(24:0/14:0) (LMDB01203)

Structure for LMDB01203 (PC(24:0/14:0))