Livestock Metabolome Database: Showing metabocard for PC(18:0/18:0) (LMDB01126)

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

Record Information

Version

1.0

Creation Date

2020-03-18 19:04:06 UTC

Update Date

2020-03-19 21:20:04 UTC

Lmdb

LMDB01126

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(18:0/18:0)

Description

PC(18:0/18:0) 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(18:0/18:0), in particular, consists of two octadecanoyl chains at positions C-1 and C-2. 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
1,2-Dioctadecanoyl-sn-glycero-3-phosphocholine	ChEBI
1,2-Distearoyl-sn-3-phosphacholine	ChEBI
Distearoyl phosphatidylcholine	ChEBI
GPC(18:0/18:0)	ChEBI
GPCho(18:0/18:0)	ChEBI
GPCho(36:0)	ChEBI
PC (18:0)2	ChEBI
PC 18:0/18:0	ChEBI
PC(36:0)	ChEBI
Phosphatidylcholine(18:0/18:0)	ChEBI
Phosphatidylcholine(36:0)	ChEBI
1,2-Distearoyl-sn-glycero-3-phosphocholine	HMDB
1,2-Distearoyllecithin, (S)-isomer	HMDB
1,2-Distearoyllecithin, (+-)-isomer	HMDB
Distearoylglycerophosphocholine	HMDB
1,2-Distearoyllecithin	HMDB
Distearoylphosphatidylcholine	HMDB
1,2-Distearoyllecithin, (R)-isomer	HMDB
1,2-Distearoylphosphatidylcholine	HMDB
1,2-Distearoyl-rac-glycero-3-phosphocholine	HMDB
Lecithin	HMDB
1,2-Dioctadecanoyl-rac-glycero-3-phosphocholine	HMDB
PC(18:0/18:0)	Lipid Annotator
4-Hydroxy-N,N,N-trimethyl-10-oxo-7-((1-oxooctadecyl)oxy)-3,5,9-trioxa-4-phosphahepta cosan-1-aminium hydroxide, inner salt, 4-oxide	MeSH

Chemical Formula

Not Available

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

(2-{[(2R)-2,3-bis(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2,3-bis(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

phosphatidylcholine 36:0 (CHEBI:83718 )
Diacylglycerophosphocholines (LMGP01010006 )

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	5.92	ALOGPS
logP	9.89	ChemAxon
logS	-7.6	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	44	ChemAxon
Refractivity	234.27 m³·mol⁻¹	ChemAxon
Polarizability	99.02 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
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 31V, negative	splash10-0089-0000000590-0aad18afe34a7c3e4d4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 39V, negative	splash10-00e9-0000000950-0e01653ba450f4cf2474	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 45V, negative	splash10-00e9-0030000910-5f5f6ea7c69c11446a37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 52V, negative	splash10-0089-0090000600-450dc346ec045426f41a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 58V, negative	splash10-001i-0090000200-ac0ebb03ecad4a755352	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 64V, negative	splash10-001i-0090000000-0cda3c7a3fd1efdab660	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 78V, negative	splash10-001i-0090000000-8039839adbbb06bce8cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 97V, negative	splash10-001i-0090000000-32180842465e1f0ca062	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 118V, negative	splash10-001i-0090000000-add4cfd543c3c7500150	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 143V, negative	splash10-001i-1090000000-731977fa0efe340b2c9b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 170V, negative	splash10-003r-6090000000-10e012ff7fe106b8a5f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 210V, negative	splash10-004i-9000000000-003f91760dbf6d21ebe7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 55V, negative	splash10-00di-0000000900-ed2638f28be0dc446783	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 22V, positive	splash10-0006-0000000900-08c46febfbe4ee762593	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 34V, positive	splash10-000x-0600000900-f13e1162895079b39581	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 48V, positive	splash10-001i-0900000000-095cbcd6f3947470459d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 74V, positive	splash10-001i-0900000000-b0b68022ed94da51246c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 99V, positive	splash10-001i-2900000000-552209425d26c02a0476	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 124V, positive	splash10-008i-6900000000-b39bf3dd8da792e30123	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 161V, positive	splash10-0079-9600000000-6622c8393c18efd1dd28	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 198V, positive	splash10-007a-9400000000-a1be01e41d76c34ddef8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 236V, positive	splash10-0072-9200000000-df8e8bf2dc44c5e36e28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-ddeff1f077816b130f0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-0600000900-cbf5b5700da15bd27faf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900021300-9f90c5ee485e939b0d38	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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	4.23 +/- 1.91 uM	Not Available	Ovine	Candidate serum m...	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0008036

FooDB ID

FDB025227

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

83718

PubChem Compound ID

94190

Kegg Compound ID

Not Available

YMDB ID

YMDB01188

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PC(18:0/18:0) (LMDB01126)

Structure for LMDB01126 (PC(18:0/18:0))