ChemFOnt: Showing chemical card for 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid (CFc000108024)

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

CFc000108024

Molecule Identification

Common Name

3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

Definition

3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-{2-[(1r,12s,32s)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate. It is generated by Liver carboxylesterase 1 (P23141) enzyme via a hydrolysis-of-carboxylic-acid-ester-pattern1 reaction. This hydrolysis-of-carboxylic-acid-ester-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate	Generator
2,2-Bis(me-OH)-propionic acid	MeSH
Dimethylolpropionic acid	MeSH
Dihydroxymethyl propionic acid	MeSH
2,2-Bis(hydroxymethyl)-propionic acid	MeSH

Chemical Formula

C₅H₁₀O₄

Average Molecular Weight

134.131

Monoisotopic Molecular Weight

134.057908802

IUPAC Name

3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

Traditional Name

3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

CAS Registry Number

None

SMILES

CC(CO)(CO)C(O)=O

InChI Identifier

InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)

InChI Key

PTBDIHRZYDMNKB-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: HMDB0127615)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	556 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.99	ChemAxon
logS	0.62	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	29.9 m³·mol⁻¹	ChemAxon
Polarizability	12.69 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

HMDB0127615

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086476

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

78501

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-(hydroxymethyl)-2-methylpropanoic acid (CFc000108024)

MOL for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

3D MOL for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

3D SDF for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

3D-SDF for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

PDB for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

3D PDB for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

SMILES for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

INCHI for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

Structure for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)

3D Structure for CFc000108024 (3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid)