Livestock Metabolome Database: Showing metabocard for PC(22:1(13Z)/18:0) (LMDB01189)

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

Record Information

Version

1.0

Creation Date

2020-03-18 19:05:59 UTC

Update Date

2021-04-30 20:57:48 UTC

Lmdb

LMDB01189

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(22:1(13Z)/18:0)

Description

PC(22:1(13Z)/18:0) 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(22:1(13Z)/18:0), in particular, consists of one 13Z-docosenoyl chain to the C-1 atom, and one octadecanoyl 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
PC(40:1)	Lipid Annotator, HMDB
Lecithin	Lipid Annotator, HMDB
GPCho(22:1/18:0)	Lipid Annotator, HMDB
PC(22:1/18:0)	Lipid Annotator, HMDB
1-erucoyl-2-stearoyl-sn-glycero-3-phosphocholine	Lipid Annotator, HMDB
PC(22:1(13Z)/18:0)	Lipid Annotator
Phosphatidylcholine(22:1/18:0)	Lipid Annotator, HMDB
Phosphatidylcholine(40:1)	Lipid Annotator, HMDB
1-(13Z-docosenoyl)-2-octadecanoyl-sn-glycero-3-phosphocholine	Lipid Annotator, HMDB
GPCho(40:1)	Lipid Annotator, HMDB

Chemical Formula

Not Available

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

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

Not Available

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	6.4	ALOGPS
logP	11.31	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	47	ChemAxon
Refractivity	253.79 m³·mol⁻¹	ChemAxon
Polarizability	106.68 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	splash10-0006-0000000090-2363406abd0319530134	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-0600000090-0df7a1803ce4fa08f0c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900041120-9d7480c9b20ef8064ae5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-4732bb0b2c7ef1475c18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000190-0c0186f15ea0660eb6b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-0100197110-76850beb6d1c1aed3f5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000090-dbe776188aa89b0b0b94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-0045004390-265ff0fc8cb66fafb228	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-6169700000-b809029ec1eaecbc1b62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-6296d2906ca2ee9256ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-0600000090-3b1930716761ccad587a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900041120-2c9aceb205a2107ff1b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000090-ae9945bf4e21dd58c5c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0011000090-3a0a0e71425e7bf77c9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006i-0099000090-313661847d8f4bdcc9b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-109192709555b508a7a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d0f9d60bf177b41ef9e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001k-0700159020-ffc5896347a8c3a8efb6	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	0.1823 +/- 0.048 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1888 +/- 0.0399 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1771 +/- 0.0378 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1713 +/- 0.0337 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1814 +/- 0.0731 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.185 +/- 0.0421 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1786 +/- 0.0397 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1775 +/- 0.0401 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1854 +/- 0.0361 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.2155 +/- 0.1114 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1957 +/- 0.0666 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.18 +/- 0.07 uM	Not Available	Ovine	Candidate serum m...	details
Serum	Detected and Quantified	0.1855 +/- 0.0646 uM	Normal	Ovine	Goldansaz et al.,...	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0008563

FooDB ID

Not Available

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

Not Available

PubChem Compound ID

53479175

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(22:1(13Z)/18:0) (LMDB01189)

Structure for LMDB01189 (PC(22:1(13Z)/18:0))