ChemFOnt: Showing chemical card for 11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one (CFc000334579)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:26:34 UTC

Chemfont ID

CFc000334579

Molecule Identification

Common Name

11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one

Definition

(4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one can be found in potato, which makes (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₃

Average Molecular Weight

252.3493

Monoisotopic Molecular Weight

252.172544634

IUPAC Name

2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

Traditional Name

2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO

InChI Identifier

InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3

InChI Key

FWLWCLDHPUPCHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Spirovetivane-type sesquiterpenoid
Sesquiterpenoid
Cyclohexenone
Tertiary alcohol
Cyclic ketone
Ketone
1,2-diol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033149)

Source

Endogenous

Endogenous (HMDB: HMDB0033149)

Plant

Plant (HMDB: HMDB0033149)

Animal

Animal (HMDB: HMDB0033149)

Exogenous

Food

Food (HMDB: HMDB0033149)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033149)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033149)

Lipid metabolism pathway (HMDB: HMDB0033149)

Cellular process

Cell signaling (HMDB: HMDB0033149)

Biochemical process

Lipid transport (HMDB: HMDB0033149)

Role

Biological role

Energy source (HMDB: HMDB0033149)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033149)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.61	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.1	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	2	ChemAxon
Refractivity	71.6 m³·mol⁻¹	ChemAxon
Polarizability	28.38 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

HMDB0033149

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011262

KNApSAcK ID

Not Available

Chemspider ID

35013552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73810597

PDB ID

Not Available

ChEBI ID

174335

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one (CFc000334579)

MOL for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D MOL for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D SDF for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D-SDF for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

PDB for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D PDB for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

SMILES for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

INCHI for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

Structure for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D Structure for CFc000334579 (11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one)