ChemFOnt: Showing chemical card for Oxyglutinosone (CFc000282494)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:54 UTC

Chemfont ID

CFc000282494

Molecule Identification

Common Name

Oxyglutinosone

Definition

Oxyglutinosone is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Oxyglutinosone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oxyglutinosone can be found in potato, which makes oxyglutinosone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₃

Average Molecular Weight

236.3068

Monoisotopic Molecular Weight

236.141244506

IUPAC Name

3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

Traditional Name

3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

CAS Registry Number

None

SMILES

CC1C(O)C(=O)C=C2CCC(CC12O)C(C)=C

InChI Identifier

InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3

InChI Key

WTKMNNYAWXFDHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302978)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.64 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.49	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.44 m³·mol⁻¹	ChemAxon
Polarizability	26.09 Å³	ChemAxon
Number of Rings	2	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

HMDB0302978

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007133

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Oxyglutinosone (CFc000282494)

MOL for CFc000282494 (Oxyglutinosone)

3D MOL for CFc000282494 (Oxyglutinosone)

3D SDF for CFc000282494 (Oxyglutinosone)

3D-SDF for CFc000282494 (Oxyglutinosone)

PDB for CFc000282494 (Oxyglutinosone)

3D PDB for CFc000282494 (Oxyglutinosone)

SMILES for CFc000282494 (Oxyglutinosone)

INCHI for CFc000282494 (Oxyglutinosone)

Structure for CFc000282494 (Oxyglutinosone)

3D Structure for CFc000282494 (Oxyglutinosone)