ChemFOnt: Showing chemical card for Ketosantalic acid (CFc000016369)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:54 UTC

Chemfont ID

CFc000016369

Molecule Identification

Common Name

Ketosantalic acid

Definition

Ketosantalic acid is a flavouring ingredient. Ketosantalic acid is a constituent of Indian sandalwood oi

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ketosantalate	Generator
5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoate	Generator

Chemical Formula

C₁₅H₂₂O₃

Average Molecular Weight

250.3334

Monoisotopic Molecular Weight

250.15689457

IUPAC Name

5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoic acid

Traditional Name

5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoic acid

CAS Registry Number

None

SMILES

CC(CC(=O)CC1(C)C2CC3C(C2)C13C)C(O)=O

InChI Identifier

InChI=1S/C15H22O3/c1-8(13(17)18)4-10(16)7-14(2)9-5-11-12(6-9)15(11,14)3/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)

InChI Key

PJKNORSNWWYCMC-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

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Santalane sesquiterpenoid
Carbocyclic fatty acid
Medium-chain keto acid
Gamma-keto acid
Methyl-branched fatty acid
Branched fatty acid
Keto acid
Fatty acyl
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Biological location

Cellular substructure

Route of exposure

Ingestion (HMDB: HMDB0035358)

Endogenous (HMDB: HMDB0035358)

Animal (HMDB: HMDB0035358)

Food (HMDB: HMDB0035358)

Exogenous (HMDB: HMDB0035358)

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035358)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035358)

Lipid metabolism pathway (HMDB: HMDB0035358)

Cellular process

Cell signaling (HMDB: HMDB0035358)

Biochemical process

Lipid transport (HMDB: HMDB0035358)

Biological role

Energy source (HMDB: HMDB0035358)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant (HMDB: HMDB0035358)

Food and nutrition

Flavoring agent

Flavoring Agent (HMDB: HMDB0035358)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.26	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.59	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	5	ChemAxon
Refractivity	67.18 m³·mol⁻¹	ChemAxon
Polarizability	27.49 Å³	ChemAxon
Number of Rings	3	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

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available