ChemFOnt: Showing chemical card for 2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid (CFc000117551)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:13 UTC

Chemfont ID

CFc000117551

Molecule Identification

Common Name

2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid

Definition

2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxoacetic acid. It is generated by cyp2c9 enzyme via a reduction-of-ketone-to-alcohol reaction. This reduction-of-ketone-to-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetate	Generator

Chemical Formula

C₁₃H₁₆O₅

Average Molecular Weight

252.266

Monoisotopic Molecular Weight

252.099773615

IUPAC Name

2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid

Traditional Name

[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl](hydroxy)acetic acid

CAS Registry Number

None

SMILES

CC(C)=CCC1=C(O)C=CC(C(O)C(O)=O)=C1O

InChI Identifier

InChI=1S/C13H16O5/c1-7(2)3-4-8-10(14)6-5-9(11(8)15)12(16)13(17)18/h3,5-6,12,14-16H,4H2,1-2H3,(H,17,18)

InChI Key

DXWQLQYAZXDPDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137142)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.02	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-4.2	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	66.91 m³·mol⁻¹	ChemAxon
Polarizability	25.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137142

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092953

KNApSAcK ID

Not Available

Chemspider ID

74854058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839409

PDB ID

Not Available

ChEBI ID

168332

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid (CFc000117551)

MOL for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D MOL for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D SDF for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D-SDF for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

PDB for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D PDB for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

SMILES for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

INCHI for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

Structure for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)

3D Structure for CFc000117551 (2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid)