ChemFOnt: Showing chemical card for PC(DiMe(11,3)/DiMe(13,5)) (CFc000041808)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:00 UTC

Chemfont ID

CFc000041808

Molecule Identification

Common Name

PC(DiMe(11,3)/DiMe(13,5))

Definition

PC(DiMe(11,3)/DiMe(13,5)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(DiMe(11,3)/DiMe(13,5)), in particular, consists of one chain of 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic at the C-1 position and one chain of 14,17-epoxy-15-methyldocosa-14,16-dienoic at the C-2 position. The 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic moiety is derived from fish oil, while the 14,17-epoxy-15-methyldocosa-14,16-dienoic moiety is derived from fish oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PC(DiMe(11,3)/DiMe(13,5))	SMPDB
Phosphatidylcholine(11D3/13D5)	SMPDB
Phosphatidylcholine(DiMe(11,3)/DiMe(13,5))	SMPDB
PC(11D3/13D5)	SMPDB

Chemical Formula

C₅₂H₉₃NO₁₀P

Average Molecular Weight

923.2693

Monoisotopic Molecular Weight

922.653709713

IUPAC Name

(2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid

Traditional Name

2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

CAS Registry Number

None

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)COP(O)(=O)OCC[N+](C)(C)C)O1

InChI Identifier

InChI=1S/C52H92NO10P/c1-10-12-27-33-48-44(5)45(6)50(63-48)35-29-23-19-15-13-14-16-22-26-31-37-52(55)61-46(41-60-64(56,57)59-39-38-53(7,8)9)40-58-51(54)36-30-25-21-18-17-20-24-28-34-49-43(4)42(3)47(62-49)32-11-2/h46H,10-41H2,1-9H3/p+1

InChI Key

RQWGDOMZLJGMQH-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Miscellaneous mixed metal/non-metals

Sub Class

Not Available

Direct Parent

Miscellaneous mixed metal/non-metals

Alternative Parents

Not Available

Substituents

Miscellaneous mixed metal/non-metal

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

All cells and tissues (HMDB: HMDB0061392)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0061392)

Golgi apparatus membrane (HMDB: HMDB0061392)
Cell membrane (HMDB: HMDB0061392)
Cell membrane (HMDB: HMDB0061392)
Intracellular membrane (HMDB: HMDB0061392)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061392)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0061392)

Source

Endogenous

Endogenous (HMDB: HMDB0061392)

Animal

Animal (HMDB: HMDB0061392)

Exogenous

Food

Food (HMDB: HMDB0061392)

Animal origin

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Poultry

Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Role

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	5.55	ALOGPS
logP	10.8	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.64 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	272.58 m³·mol⁻¹	ChemAxon
Polarizability	114.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB01373

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Calcium

METLIN ID

Not Available

PubChem Compound

272

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for PC(DiMe(11,3)/DiMe(13,5)) (CFc000041808)

MOL for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

3D MOL for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

3D SDF for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

3D-SDF for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

PDB for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

3D PDB for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

SMILES for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

INCHI for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

Structure for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))

3D Structure for CFc000041808 (PC(DiMe(11,3)/DiMe(13,5)))