Showing Compound 1-Phosphatidyl-D-myo-inositol (FDB024159)

Record Information

Version

1.0

Creation date

2011-09-21 00:40:45 UTC

Update date

2019-11-26 03:21:13 UTC

Primary ID

FDB024159

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Phosphatidyl-D-myo-inositol

Description

1-Phosphatidyl-D-myo-inositol, also known as phosphoinositides or inositol phospholipids, belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. 1-Phosphatidyl-D-myo-inositol is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(3-Atidyl)-1-D-inositol	HMDB
(3-Phosphatidyl)-1-D-inositol	HMDB
1,2-Diacyl-sn-glycero-3-oinositol	HMDB
1,2-Diacyl-sn-glycero-3-phosphoinositol	HMDB
1-Atidyl-1D-myo-inositol	HMDB
1-Atidyl-myo-inositol	HMDB
1-Phosphatidyl-1D-myo-inositol	HMDB
1-Phosphatidyl-myo-inositol	HMDB
Atidyl-1D-myo-inositol	HMDB
Atidylinositol	HMDB

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	27 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-4.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.71 m³·mol⁻¹	ChemAxon
Polarizability	32.85 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

Chemical Formula

C11H19O13P

IUPAC name

[2,3-bis(formyloxy)propoxy]({[(2R,3S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

InChI Identifier

InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1

InChI Key

GUBXYMKIJFOYOA-WSRCIYAPSA-N

Isomeric SMILES

OC1C(O)[C@H](O)C(OP(O)(=O)OCC(COC=O)OC=O)[C@H](O)[C@H]1O

Average Molecular Weight

390.2345

Monoisotopic Molecular Weight

390.056327206

Classification

Description

Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

Phosphatidylinositols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect:

Touch:

Smooth

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Blood

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Industrial application:

Food and nutrition:

Biological role:

Molecular messenger:

Signaling molecule

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Phosphatidyl-D-myo-inositol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03y1-1352149000-d88efb76f7886b51159a	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0005-2429000000-eb25eae6f367048dab43	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001d-9786000000-ef9de9b6628c1ae3f1d0	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-8900000000-b353f13d30710ab1440f	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-3039000000-ebc2bd0d92a4b2183e67	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9263000000-6deaf9eca5534628df3c	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9110000000-46ead7f49d30ae57b126	2016-09-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C01194

Pubchem Compound ID

53477912

Pubchem Substance ID

Not Available

ChEBI ID

16749

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB06953

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
72 kDa inositol polyphosphate 5-phosphatase	INPP5E	Q9NRR6
Phosphatidylglycerophosphatase and protein-tyrosine phosphatase 1	PTPMT1	Q8WUK0
Phosphatidylinositol 4-kinase alpha	PI4KA	P42356
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	PIK3CA	P42336
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta isoform	PIK3CB	P42338
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta isoform	PIK3CD	O00329
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	PIK3CG	P48736
Phosphatidylinositol-4-phosphate 5-kinase type-1 gamma	PIP5K1C	O60331
Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha	PIP4K2A	P48426
Phosphatidylinositol-5-phosphate 4-kinase type-2 beta	PIP4K2B	P78356