ChemFOnt: Showing chemical card for 2,3,4,5,6,7-Hexahydroxyheptanoic acid (CFc000220555)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:44 UTC

Chemfont ID

CFc000220555

Molecule Identification

Common Name

2,3,4,5,6,7-Hexahydroxyheptanoic acid

Definition

2,3,4,5,6,7-Hexahydroxyheptanoic acid, also known as (2XI)-D-glycero-D-gulo-heptonic acid or (2XI)-D-gluco-heptonate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2,3,4,5,6,7-Hexahydroxyheptanoic acid is soluble (in water) and a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2XI)-D-glycero-D-gulo-heptonic acid	ChEBI
(2XI)-D-glycero-D-ido-heptonic acid	ChEBI
(2XI)-D-glycero-D-gulo-heptonate	Generator
(2XI)-D-glycero-D-ido-heptonate	Generator
2,3,4,5,6,7-Hexahydroxyheptanoate	Generator
(2XI)-D-gluco-heptonate	HMDB

Chemical Formula

C₇H₁₄O₈

Average Molecular Weight

226.181

Monoisotopic Molecular Weight

226.068867411

IUPAC Name

(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

Traditional Name

(2xi)-D-gluco-heptonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1

InChI Key

KWMLJOLKUYYJFJ-GASJEMHNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Heptose monosaccharide
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Sugar acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty acyl
Fatty acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:59201 )
carbohydrate acid (CHEBI:59201 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240292)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	133 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-4	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	158.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.23 m³·mol⁻¹	ChemAxon
Polarizability	19.74 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

HMDB0240292

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00053259

Chemspider ID

55750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61888

PDB ID

Not Available

ChEBI ID

59201

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4,5,6,7-Hexahydroxyheptanoic acid (CFc000220555)

MOL for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D MOL for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D SDF for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D-SDF for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

PDB for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D PDB for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

SMILES for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

INCHI for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

Structure for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D Structure for CFc000220555 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)