ChemFOnt: Showing chemical card for 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid (CFc000108026)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:10 UTC

Chemfont ID

CFc000108026

Molecule Identification

Common Name

3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid

Definition

3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid. It is generated by cyp2b6 enzyme via a hydroxylation-of-terminal-methyl reaction. This hydroxylation-of-terminal-methyl occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2,2-bis(hydroxymethyl)propanoate	Generator

Chemical Formula

C₅H₁₀O₅

Average Molecular Weight

150.13

Monoisotopic Molecular Weight

150.052823422

IUPAC Name

3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid

Traditional Name

3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid

CAS Registry Number

None

SMILES

OCC(CO)(CO)C(O)=O

InChI Identifier

InChI=1S/C5H10O5/c6-1-5(2-7,3-8)4(9)10/h6-8H,1-3H2,(H,9,10)

InChI Key

WACQLQIAUWURGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127617)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	595 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.3	ChemAxon
logS	0.6	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.67 m³·mol⁻¹	ChemAxon
Polarizability	13.59 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

HMDB0127617

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086478

KNApSAcK ID

Not Available

Chemspider ID

8488687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10313222

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid (CFc000108026)

MOL for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

3D MOL for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

3D SDF for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

3D-SDF for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

PDB for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

3D PDB for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

SMILES for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

INCHI for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

Structure for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)

3D Structure for CFc000108026 (3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid)