ChemFOnt: Showing chemical card for N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine (CFc000022114)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:12 UTC

Chemfont ID

CFc000022114

Molecule Identification

Common Name

N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine

Definition

N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine is a constituent of the pollen of Pinus mugo (dwarf mountain pine).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(7-Isocucurbinoyl)isoleucine	HMDB
2-[(1-Hydroxy-2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}ethylidene)amino]-3-methylpentanoate	Generator

Chemical Formula

C₁₈H₃₁NO₄

Average Molecular Weight

325.443

Monoisotopic Molecular Weight

325.225308485

IUPAC Name

2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

Traditional Name

2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

CAS Registry Number

162854-97-9

SMILES

CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O

InChI Identifier

InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+

InChI Key

SJUZAQZEDDCWNC-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Cyclopentanol
Fatty acyl
Cyclic alcohol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041248)
Cell membrane (HMDB: HMDB0041248)

Source

Exogenous

Exogenous (HMDB: HMDB0041248)

Food

Food (HMDB: HMDB0041248)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041248)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.82	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.38 m³·mol⁻¹	ChemAxon
Polarizability	36.69 Å³	ChemAxon
Number of Rings	1	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

HMDB0041248

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021156

KNApSAcK ID

Not Available

Chemspider ID

35015140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753085

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine (CFc000022114)

MOL for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D MOL for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D SDF for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D-SDF for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

PDB for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D PDB for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

SMILES for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

INCHI for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

Structure for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D Structure for CFc000022114 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)