ChemFOnt: Showing chemical card for 2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid (CFc000115391)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:58 UTC

Chemfont ID

CFc000115391

Molecule Identification

Common Name

2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid

Definition

2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxyphenyl]propanoic acid. It is generated by unspecified-gutmicro enzyme via a beta-oxidation-of-carbxoylic-acid reaction. This beta-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,7-Dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoate	Generator

Chemical Formula

C₁₇H₂₂O₅

Average Molecular Weight

306.358

Monoisotopic Molecular Weight

306.146723808

IUPAC Name

2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid

Traditional Name

2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C17H22O5/c1-10(2)5-4-6-11(3)7-8-12-15(17(21)22)13(18)9-14(19)16(12)20/h5,7,9,18-20H,4,6,8H2,1-3H3,(H,21,22)

InChI Key

ANDMAXODDOSMJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylated hydroquinones

Alternative Parents

Substituents

Prenylbenzoquinol
Trihydroxybenzoic acid
Aromatic monoterpenoid
Hydroxybenzoic acid
Monocyclic monoterpenoid
Monoterpenoid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Hydroxyquinol derivative
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0134982)

Source

Endogenous

Endogenous (HMDB: HMDB0134982)

Animal

Animal (HMDB: HMDB0134982)

Exogenous

Food

Food (HMDB: HMDB0134982)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0134982)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0134982)

Lipid metabolism pathway (HMDB: HMDB0134982)

Cellular process

Cell signaling (HMDB: HMDB0134982)

Biochemical process

Lipid transport (HMDB: HMDB0134982)

Role

Biological role

Energy source (HMDB: HMDB0134982)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	3.4	ALOGPS
logP	4.76	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-5.9	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	6	ChemAxon
Refractivity	87.3 m³·mol⁻¹	ChemAxon
Polarizability	33.12 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

HMDB0134982

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091970

KNApSAcK ID

Not Available

Chemspider ID

74853740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid (CFc000115391)

MOL for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

3D MOL for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

3D SDF for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

3D-SDF for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

PDB for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

3D PDB for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

SMILES for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

INCHI for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

Structure for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)

3D Structure for CFc000115391 (2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid)