ChemFOnt: Showing chemical card for 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid (CFc000020536)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:58 UTC

Chemfont ID

CFc000020536

Molecule Identification

Common Name

11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid

Definition

11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid is a flavouring ingredient. 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid is a constituent of East Indian sandalwood oil.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11,12,13-Trinor-1,3,5-bisabolatrien-10-Oate	Generator
4-P-Tolylpentanoic acid	HMDB
dihydro-a-Norcurcumenic acid	HMDB
g,4-Dimethylbenzenebutanoic acid	HMDB
4-(4-Methylphenyl)pentanoate	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

4-(4-methylphenyl)pentanoic acid

Traditional Name

4-(4-methylphenyl)pentanoic acid

CAS Registry Number

None

SMILES

CC(CCC(O)=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)

InChI Key

WSXBHPNNXXHZAP-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

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Toluene
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0039643)

Source

Endogenous

Endogenous (HMDB: HMDB0039643)

Animal

Animal (HMDB: HMDB0039643)

Exogenous

Food

Food (HMDB: HMDB0039643)

Exogenous (HMDB: HMDB0039643)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039643)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039643)

Lipid metabolism pathway (HMDB: HMDB0039643)

Cellular process

Cell signaling (HMDB: HMDB0039643)

Biochemical process

Lipid transport (HMDB: HMDB0039643)

Role

Biological role

Energy source (HMDB: HMDB0039643)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039643)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039643)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.06	ALOGPS
logP	3.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.16 m³·mol⁻¹	ChemAxon
Polarizability	21.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039643

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019271

KNApSAcK ID

Not Available

Chemspider ID

39146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42949

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid (CFc000020536)

MOL for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D MOL for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D SDF for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D-SDF for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

PDB for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D PDB for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

SMILES for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

INCHI for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

Structure for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D Structure for CFc000020536 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)