ChemFOnt: Showing chemical card for N-Acetylmannosamine-6P (CFc000042912)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:41 UTC

Chemfont ID

CFc000042912

Molecule Identification

Common Name

N-Acetylmannosamine-6P

Definition

N-Acetylmannosamine-6P, also known as N-acetylmannosamine 6-phosphate or ManNAc-6-P, is a member of the class of compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through an N-acyl group. N-Acetylmannosamine-6P is soluble (in water) and a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetylmannosamine 6-phosphate	HMDB
ManNAc-6-p	HMDB

Chemical Formula

C₈H₁₆NO₉P

Average Molecular Weight

301.188

Monoisotopic Molecular Weight

301.056268097

IUPAC Name

{[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxyphosphonic acid

CAS Registry Number

7433-20-7

SMILES

CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8-/m1/s1

InChI Key

BRGMHAYQAZFZDJ-OZRXBMAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
Hexose phosphate
N-acyl-alpha-hexosamine
Monosaccharide phosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
1,2-diol
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062500)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17.6 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.9 m³·mol⁻¹	ChemAxon
Polarizability	25.48 Å³	ChemAxon
Number of Rings	1	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

HMDB0062500

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00019582

Chemspider ID

74857896

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101265229

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetylmannosamine-6P (CFc000042912)

MOL for CFc000042912 (N-Acetylmannosamine-6P)

3D MOL for CFc000042912 (N-Acetylmannosamine-6P)

3D SDF for CFc000042912 (N-Acetylmannosamine-6P)

3D-SDF for CFc000042912 (N-Acetylmannosamine-6P)

PDB for CFc000042912 (N-Acetylmannosamine-6P)

3D PDB for CFc000042912 (N-Acetylmannosamine-6P)

SMILES for CFc000042912 (N-Acetylmannosamine-6P)

INCHI for CFc000042912 (N-Acetylmannosamine-6P)

Structure for CFc000042912 (N-Acetylmannosamine-6P)

3D Structure for CFc000042912 (N-Acetylmannosamine-6P)