ChemFOnt: Showing chemical card for 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol (CFc000283740)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:18 UTC

Chemfont ID

CFc000283740

Molecule Identification

Common Name

6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol

Definition

6-(alpha-d-glucosaminyl)-1-phosphatidyl-1d-myo-inositol is soluble (in water) and a moderately acidic compound (based on its pKa). 6-(alpha-d-glucosaminyl)-1-phosphatidyl-1d-myo-inositol can be found in a number of food items such as japanese chestnut, european plum, yellow pond-lily, and turnip, which makes 6-(alpha-d-glucosaminyl)-1-phosphatidyl-1d-myo-inositol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(formyloxy)propoxy]phosphinate	Generator

Chemical Formula

C₁₇H₃₀NO₁₇P

Average Molecular Weight

551.391

Monoisotopic Molecular Weight

551.125135508

IUPAC Name

{[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(formyloxy)propoxy]phosphinic acid

Traditional Name

[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy(2R)-2,3-bis(formyloxy)propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC=O)(COP(O)(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N)OC=O

InChI Identifier

InChI=1S/C17H30NO17P/c18-8-10(23)9(22)7(1-19)33-17(8)34-15-13(26)11(24)12(25)14(27)16(15)35-36(28,29)32-3-6(31-5-21)2-30-4-20/h4-17,19,22-27H,1-3,18H2,(H,28,29)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-/m1/s1

InChI Key

KMXDCNYDSLACTP-SQVFPUTGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

1-phosphatidyl-1D-myo-inositols

Alternative Parents

Substituents

1-phosphatidyl-1d-myo-inositol
Aminoglycoside core
Amino cyclitol glycoside
Inositol phosphate
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Cyclohexanol
Amino saccharide
Dialkyl phosphate
Alkyl phosphate
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Cyclic alcohol
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organic nitrogen compound
Amine
Primary alcohol
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	29 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-7	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	294.45 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	106.78 m³·mol⁻¹	ChemAxon
Polarizability	47.25 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

HMDB0304224

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030591

KNApSAcK ID

Not Available

Chemspider ID

59054026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25271591

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol (CFc000283740)

MOL for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

3D MOL for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

3D SDF for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

3D-SDF for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

PDB for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

3D PDB for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

SMILES for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

INCHI for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

Structure for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

3D Structure for CFc000283740 (6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)