ChemFOnt: Showing chemical card for 2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid (CFc000167685)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:01:48 UTC

Chemfont ID

CFc000167685

Molecule Identification

Common Name

2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid

Definition

2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid 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. Based on a literature review very few articles have been published on 2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoate	Generator
2-({3-amino-2,5-dihydroxy-6-[(sulphooxy)methyl]oxan-4-yl}oxy)propanoate	Generator
2-({3-amino-2,5-dihydroxy-6-[(sulphooxy)methyl]oxan-4-yl}oxy)propanoic acid	Generator

Chemical Formula

C₉H₁₇NO₁₀S

Average Molecular Weight

331.29

Monoisotopic Molecular Weight

331.057316925

IUPAC Name

2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid

Traditional Name

2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC1C(N)C(O)OC(COS(O)(=O)=O)C1O)C(O)=O

InChI Identifier

InChI=1S/C9H17NO10S/c1-3(8(12)13)19-7-5(10)9(14)20-4(6(7)11)2-18-21(15,16)17/h3-7,9,11,14H,2,10H2,1H3,(H,12,13)(H,15,16,17)

InChI Key

AUTUOZZGHWBDBN-UHFFFAOYSA-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

Muramic_acid
Hexose monosaccharide
Monosaccharide sulfate
Amino saccharide
Sugar acid
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Amino acid or derivatives
Hemiacetal
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Primary aliphatic amine
Carbonyl group
Hydrocarbon derivative
Alcohol
Organonitrogen compound
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	69 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.3	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.9 m³·mol⁻¹	ChemAxon
Polarizability	28.93 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

HMDB0187420

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid (CFc000167685)

MOL for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

3D MOL for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

3D SDF for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

3D-SDF for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

PDB for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

3D PDB for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

SMILES for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

INCHI for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

Structure for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)

3D Structure for CFc000167685 (2-({3-amino-2,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl}oxy)propanoic acid)