ChemFOnt: Showing chemical card for 2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid (CFc000115387)

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

CFc000115387

Molecule Identification

Common Name

2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid

Definition

2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic 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-dihydroxyphenyl]-3-hydroxypropanoic acid. It is generated by unspecified-gutmicro enzyme via an alpha-oxidation-of-carbxoylic-acid reaction. This alpha-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-(3,7-Dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetate	Generator

Chemical Formula

C₁₈H₂₄O₅

Average Molecular Weight

320.385

Monoisotopic Molecular Weight

320.162373873

IUPAC Name

2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid

Traditional Name

[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl](hydroxy)acetic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C18H24O5/c1-11(2)5-4-6-12(3)7-8-13-14(17(21)18(22)23)9-10-15(19)16(13)20/h5,7,9-10,17,19-21H,4,6,8H2,1-3H3,(H,22,23)

InChI Key

SKVZUTVAIACTBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic alcohol
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: HMDB0134978)

Source

Endogenous

Endogenous (HMDB: HMDB0134978)

Animal

Animal (HMDB: HMDB0134978)

Exogenous

Food

Food (HMDB: HMDB0134978)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0134978)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0134978)

Lipid metabolism pathway (HMDB: HMDB0134978)

Cellular process

Cell signaling (HMDB: HMDB0134978)

Biochemical process

Lipid transport (HMDB: HMDB0134978)

Role

Biological role

Energy source (HMDB: HMDB0134978)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	3.11	ALOGPS
logP	3.68	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-4.1	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	7	ChemAxon
Refractivity	90.71 m³·mol⁻¹	ChemAxon
Polarizability	34.56 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

HMDB0134978

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091967

KNApSAcK ID

Not Available

Chemspider ID

74853737

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-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid (CFc000115387)

MOL for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

3D MOL for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

3D SDF for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

3D-SDF for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

PDB for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

3D PDB for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

SMILES for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

INCHI for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

Structure for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)

3D Structure for CFc000115387 (2-[2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl]-2-hydroxyacetic acid)