ChemFOnt: Showing chemical card for OPC-4:0 (CFc000333000)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:41 UTC

Chemfont ID

CFc000333000

Molecule Identification

Common Name

OPC-4:0

Definition

(9r,13r)-1a,1b-dihomo-jasmonic acid is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety. Thus, (9r,13r)-1a,1b-dihomo-jasmonic acid is considered to be an octadecanoid lipid molecule (9r,13r)-1a,1b-dihomo-jasmonic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9r,13r)-1a,1b-dihomo-jasmonic acid can be found in common wheat, corn, eggplant, and flaxseed, which makes (9r,13r)-1a,1b-dihomo-jasmonic acid a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂O₃

Average Molecular Weight

238.3227

Monoisotopic Molecular Weight

238.15689457

IUPAC Name

4-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoic acid

Traditional Name

4-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoic acid

CAS Registry Number

136845-17-5

SMILES

CC\C=C/C[C@@H]1[C@H](CCCC(O)=O)CCC1=O

InChI Identifier

InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1

InChI Key

LVQJNKFFJNUFNY-OPVGQWETSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

12-oxophytodienoic acid metabolites (LMFA02010010 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)
Common wheat (FooDB: FOOD00187)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.76 m³·mol⁻¹	ChemAxon
Polarizability	27.38 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001428

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

5716900

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for OPC-4:0 (CFc000333000)

MOL for CFc000333000 (OPC-4:0)

3D MOL for CFc000333000 (OPC-4:0)

3D SDF for CFc000333000 (OPC-4:0)

3D-SDF for CFc000333000 (OPC-4:0)

PDB for CFc000333000 (OPC-4:0)

3D PDB for CFc000333000 (OPC-4:0)

SMILES for CFc000333000 (OPC-4:0)

INCHI for CFc000333000 (OPC-4:0)

Structure for CFc000333000 (OPC-4:0)

3D Structure for CFc000333000 (OPC-4:0)