N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine (CHEM034380)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:52:32 UTC
Update Date2016-11-09 01:21:07 UTC
Accession NumberCHEM034380
Identification
Common NameN-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine
ClassSmall Molecule
DescriptionN-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine is a constituent of the pollen of Pinus mugo (dwarf mountain pine).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(7-Isocucurbinoyl)isoleucineHMDB
2-[(1-Hydroxy-2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}ethylidene)amino]-3-methylpentanoateGenerator
Chemical FormulaC18H31NO4
Average Molecular Mass325.443 g/mol
Monoisotopic Mass325.225 g/mol
CAS Registry Number162854-97-9
IUPAC Name2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid
Traditional Name2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid
SMILESCC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O
InChI IdentifierInChI=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 KeySJUZAQZEDDCWNC-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentIsoleucine 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.15ALOGPS
logP2.82ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)0.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity90.38 m³·mol⁻¹ChemAxon
Polarizability36.69 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-07wa-7893000000-b33bc2fa50818a0f58a0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0v6r-9143600000-2eb7ce570203f2085df2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a7i-1449000000-d69d93f323bb3dcc51ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00m0-9842000000-a03e1b76b625032f752eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05oc-9500000000-767a14c32f1b14e974b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-0139000000-4697e6acd0ce8690bb76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06z9-1966000000-1ad911be0bae8df2bf96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06sl-9800000000-39151011835298ea1ea3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-0b15e4291fc3ad30cffbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-020r-1923000000-64409bfc0e8d92a3e8c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-3900000000-25d3ff2b9ee98be1e12dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0449000000-3f3600d56a395f62a531Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056v-2943000000-4f19270a74c16906739aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01si-8910000000-11063823ade84ff032dfSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041248
FooDB IDFDB021156
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015140
ChEBI IDNot Available
PubChem Compound ID131753085
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.