ChemFOnt: Showing chemical card for PIP(18:1(15Z)/20:1(11Z)) (CFc000006012)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:51:52 UTC

Chemfont ID

CFc000006012

Molecule Identification

Common Name

PIP(18:1(15Z)/20:1(11Z))

Definition

PIP(18:1(15Z)/20:1(11Z)) belongs to the family of glycerophosphoinositol phosphates, which are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Their general formula is O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](CO(R1))O(R2))[C@H](OP(O)(O)=O)[C@@H]1O, where R1-R2 are fatty acid chains PIP(18:1(15Z)/20:1(11Z)) is made up of one 15Z-octadecenoyl(R1).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₇H₈₈O₁₆P₂

Average Molecular Weight

971.1395

Monoisotopic Molecular Weight

970.554759792

IUPAC Name

{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-(icos-11-enoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-(icos-11-enoyloxy)-3-(octadec-11-enoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid

CAS Registry Number

None

SMILES

[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h14,16-17,19,39,42-47,50-53H,3-13,15,18,20-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1

InChI Key

JWGWABWZMACJHR-CSDMGBHBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

Glycerophosphoinositol phosphates

Alternative Parents

Substituents

Glycerophosphoinositol phosphate
Diacylglycerophosphoinositol
Glycerophosphoinositol
Inositol phosphate
Dialkyl phosphate
Monoalkyl phosphate
Fatty acid ester
Cyclohexanol
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

All cells and tissues (HMDB: HMDB0009969)

Tissue

All Tissues (HMDB: HMDB0009969)

Organ

Brain (HMDB: HMDB0009969)

Cellular substructure

Membrane (HMDB: HMDB0009969)
Extracellular (HMDB: HMDB0009969)
Golgi apparatus membrane (PMID: 20519312)
Cell membrane (PMID: 20519312)

Organelle

Endoplasmic reticulum (PMID: 20519312)

Source

Exogenous

Exogenous (HMDB: HMDB0009969)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
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)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0009969)

Process

Naturally occurring process

Biological process

Cellular process

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	6.92	ALOGPS
logP	10.81	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	256.04 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	251.28 m³·mol⁻¹	ChemAxon
Polarizability	109.73 Å³	ChemAxon
Number of Rings	1	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027156

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for PIP(18:1(15Z)/20:1(11Z)) (CFc000006012)

MOL for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

3D MOL for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

3D SDF for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

3D-SDF for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

PDB for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

3D PDB for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

SMILES for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

INCHI for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

Structure for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))

3D Structure for CFc000006012 (PIP(18:1(15Z)/20:1(11Z)))