ChemFOnt: Showing chemical card for N-Acetylglucosamine-1P (CFc000042910)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:40 UTC

Chemfont ID

CFc000042910

Molecule Identification

Common Name

N-Acetylglucosamine-1P

Definition

N-Acetylglucosamine-1P, also known as 2 Deoxyglucose, is classified as a member of the Fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. N-Acetylglucosamine-1P is considered to be soluble (in water) and acidic. N-Acetylglucosamine-1P may be a unique E.coli metabolite

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Deoxy-D-arabino-hexose	HMDB
2-Deoxy-D-mannose	HMDB
D-2DGLC	HMDB
D-Arabino-2-deoxyhexose	HMDB
2 Deoxy D glucose	MeSH
2 Deoxyglucose	MeSH
2-Deoxy-D-glucose	MeSH
Deoxyglucose	MeSH
2 Desoxy D glucose	MeSH
2-Desoxy-D-glucose	MeSH

Chemical Formula

C₆H₁₂O₅

Average Molecular Weight

164.157

Monoisotopic Molecular Weight

164.068473486

IUPAC Name

(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

Traditional Name

deoxyglucose

CAS Registry Number

154-17-6

SMILES

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

InChI Identifier

InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1

InChI Key

VRYALKFFQXWPIH-PBXRRBTRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Medium-chain aldehyde
Beta-hydroxy aldehyde
Alpha-hydrogen aldehyde
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062498)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	379 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	0.36	ALOGPS
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	36.01 m³·mol⁻¹	ChemAxon
Polarizability	15.47 Å³	ChemAxon
Number of Rings	0	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

HMDB0062477

DrugBank ID

DB08831

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Deoxyglucose

METLIN ID

Not Available

PubChem Compound

108223

PDB ID

Not Available

ChEBI ID

15866

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetylglucosamine-1P (CFc000042910)

MOL for CFc000042910 (N-Acetylglucosamine-1P)

3D MOL for CFc000042910 (N-Acetylglucosamine-1P)

3D SDF for CFc000042910 (N-Acetylglucosamine-1P)

3D-SDF for CFc000042910 (N-Acetylglucosamine-1P)

PDB for CFc000042910 (N-Acetylglucosamine-1P)

3D PDB for CFc000042910 (N-Acetylglucosamine-1P)

SMILES for CFc000042910 (N-Acetylglucosamine-1P)

INCHI for CFc000042910 (N-Acetylglucosamine-1P)

Structure for CFc000042910 (N-Acetylglucosamine-1P)

3D Structure for CFc000042910 (N-Acetylglucosamine-1P)