ChemFOnt: Showing chemical card for 2-Carboxyarabinitol 1-phosphate (CFc000281346)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:38 UTC

Chemfont ID

CFc000281346

Molecule Identification

Common Name

2-Carboxyarabinitol 1-phosphate

Definition

2-carboxyarabinitol 1-phosphate, also known as 1-pac, is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 2-carboxyarabinitol 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-carboxyarabinitol 1-phosphate can be found in a number of food items such as soy bean, potato, yellow wax bean, and common bean, which makes 2-carboxyarabinitol 1-phosphate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Carboxyarabinitol 1-phosphate	Kegg
2-Carboxyarabinitol 1-phosphoric acid	Generator
2-Carboxy-D-arabinitol 1-phosphoric acid	Generator

Chemical Formula

C₆H₁₃O₁₀P

Average Molecular Weight

276.1352

Monoisotopic Molecular Weight

276.024633148

IUPAC Name

(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-[(phosphonooxy)methyl]pentanoic acid

Traditional Name

1-pac

CAS Registry Number

106777-19-9

SMILES

OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1

InChI Key

UJTMIRNFEXKGMS-ZMIZWQJLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Monosaccharide phosphate
Beta-hydroxy acid
Monoalkyl phosphate
Short-chain hydroxy acid
Alpha-hydroxy acid
Fatty acid
Alkyl phosphate
Hydroxy acid
Organic phosphoric acid derivative
Phosphoric acid ester
Tertiary alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ribonic acid phosphate (CHEBI:17541 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301830)

Soy bean (FooDB: FOOD00085)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	23.1 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.44 m³·mol⁻¹	ChemAxon
Polarizability	21.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301830

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

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

17541

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Carboxyarabinitol 1-phosphate (CFc000281346)

MOL for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

3D MOL for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

3D SDF for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

3D-SDF for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

PDB for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

3D PDB for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

SMILES for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

INCHI for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

Structure for CFc000281346 (2-Carboxyarabinitol 1-phosphate)

3D Structure for CFc000281346 (2-Carboxyarabinitol 1-phosphate)