ChemFOnt: Showing chemical card for ent-1(10)-Halimene-15,19-dioic acid (CFc000020335)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:40 UTC

Chemfont ID

CFc000020335

Molecule Identification

Common Name

ent-1(10)-Halimene-15,19-dioic acid

Definition

ent-1(10)-Halimene-15,19-dioic acid is found in fruits. ent-1(10)-Halimene-15,19-dioic acid is isolated (as di-Me ester) from seed-pod resin of Hymenaea courbaril.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
ent-1(10)-Halimene-15,19-dioate	Generator
5-(4-Carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

None

SMILES

CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)

InChI Key

RGUIVLSKJWVPDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Carbocyclic fatty acids

Alternative Parents

Substituents

Carbocyclic fatty acid
Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0039441)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039441)

Source

Endogenous

Endogenous (HMDB: HMDB0039441)

Plant

Plant (HMDB: HMDB0039441)

Animal

Animal (HMDB: HMDB0039441)

Exogenous

Food

Food (HMDB: HMDB0039441)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039441)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039441)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039441)

Lipid metabolism pathway (HMDB: HMDB0039441)

Cellular process

Cell signaling (HMDB: HMDB0039441)

Biochemical process

Lipid transport (HMDB: HMDB0039441)

Role

Biological role

Energy source (HMDB: HMDB0039441)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039441)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.99	ALOGPS
logP	4.66	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.88 m³·mol⁻¹	ChemAxon
Polarizability	37.92 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

HMDB0039441

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019037

KNApSAcK ID

Not Available

Chemspider ID

35014799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752648

PDB ID

Not Available

ChEBI ID

175296

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ent-1(10)-Halimene-15,19-dioic acid (CFc000020335)

MOL for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

3D MOL for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

3D SDF for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

3D-SDF for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

PDB for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

3D PDB for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

SMILES for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

INCHI for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

Structure for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)

3D Structure for CFc000020335 (ent-1(10)-Halimene-15,19-dioic acid)