ChemFOnt: Showing chemical card for 2-(Hydroxymethyl)-3,4-piperidinediol (CFc000336885)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:17 UTC

Chemfont ID

CFc000336885

Molecule Identification

Common Name

2-(Hydroxymethyl)-3,4-piperidinediol

Definition

4-epifagomine is a member of the class of compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 4-epifagomine is soluble (in water) and a very weakly acidic compound (based on its pKa). 4-epifagomine can be found in fruits, which makes 4-epifagomine a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol	HMDB
2-(Hydroxymethyl)-(2R,3R,4R)-3,4-piperidinediol	HMDB
FAG	HMDB

Chemical Formula

C₆H₁₃NO₃

Average Molecular Weight

147.1723

Monoisotopic Molecular Weight

147.089543287

IUPAC Name

2-(hydroxymethyl)piperidine-3,4-diol

Traditional Name

2-(hydroxymethyl)piperidine-3,4-diol

CAS Registry Number

95-01-2

SMILES

OCC1NCCC(O)C1O

InChI Identifier

InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2

InChI Key

YZNNBIPIQWYLDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Azacycle
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0033453)

Food

Cereal and cereal product

Cereal

Common buckwheat (FooDB: FOOD00079)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	573 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.2	ChemAxon
logS	0.59	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.48 m³·mol⁻¹	ChemAxon
Polarizability	14.99 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020821

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

3553645

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(Hydroxymethyl)-3,4-piperidinediol (CFc000336885)

MOL for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

3D MOL for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

3D SDF for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

3D-SDF for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

PDB for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

3D PDB for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

SMILES for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

INCHI for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

Structure for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)

3D Structure for CFc000336885 (2-(Hydroxymethyl)-3,4-piperidinediol)