ChemFOnt: Showing chemical card for alpha-D-xylose 1-phosphate (CFc000284052)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:52 UTC

Chemfont ID

CFc000284052

Molecule Identification

Common Name

alpha-D-xylose 1-phosphate

Definition

beta-l-arabinose 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). beta-l-arabinose 1-phosphate can be found in a number of food items such as climbing bean, rubus (blackberry, raspberry), loganberry, and garland chrysanthemum, which makes beta-l-arabinose 1-phosphate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxyoxan-2-yl phosphoric acid	Generator
Β-L-arabinose 1-phosphoric acid	Generator
Α-D-xylose 1-phosphoric acid	Generator

Chemical Formula

C₅H₉O₈P

Average Molecular Weight

228.094

Monoisotopic Molecular Weight

228.004601408

IUPAC Name

3,4,5-trihydroxyoxan-2-yl phosphate

Traditional Name

3,4,5-trihydroxyoxan-2-yl phosphate

CAS Registry Number

Not Available

SMILES

OC1COC(OP([O-])([O-])=O)C(O)C1O

InChI Identifier

InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2

InChI Key

ILXHFXFPPZGENN-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a pentose-1-phosphate (CPD-490 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	95.3 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.4	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.34 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.59 m³·mol⁻¹	ChemAxon
Polarizability	17.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304536

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031272

KNApSAcK ID

Not Available

Chemspider ID

11625640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23431615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for alpha-D-xylose 1-phosphate (CFc000284052)

MOL for CFc000284052 (alpha-D-xylose 1-phosphate)

3D MOL for CFc000284052 (alpha-D-xylose 1-phosphate)

3D SDF for CFc000284052 (alpha-D-xylose 1-phosphate)

3D-SDF for CFc000284052 (alpha-D-xylose 1-phosphate)

PDB for CFc000284052 (alpha-D-xylose 1-phosphate)

3D PDB for CFc000284052 (alpha-D-xylose 1-phosphate)

SMILES for CFc000284052 (alpha-D-xylose 1-phosphate)

INCHI for CFc000284052 (alpha-D-xylose 1-phosphate)

Structure for CFc000284052 (alpha-D-xylose 1-phosphate)

3D Structure for CFc000284052 (alpha-D-xylose 1-phosphate)