Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:01 UTC
Update Date2022-03-07 02:52:46 UTC
HMDB IDHMDB0030951
Secondary Accession Numbers
  • HMDB30951
Metabolite Identification
Common Name(E,E)-2,4-Decadienoic isobutylamide
Description(E,E)-2,4-Decadienoic isobutylamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, (e,e)-2,4-decadienoic isobutylamide is considered to be a fatty amide. Based on a literature review very few articles have been published on (E,E)-2,4-Decadienoic isobutylamide.
Structure
Data?1563862062
Synonyms
ValueSource
(2E,4E)-N-Isobutyl-2,4-decadienamideHMDB
(e,e)-N-(2-Methylpropyl)-2,4-decadienamideHMDB
(e,e)-N-Isobutyl-2,4-decadienamideHMDB
N-(2-Methylpropyl)-(2E,4E)-2,4-decadienamideHMDB
N-(2-Methylpropyl)-(e,e)-2,4-decadienamideHMDB
N-(2-Methylpropyl)-2,4-decadienamideHMDB
N-Isobutyl-(e,e)-2,4-decadienamideHMDB
N-Isobutyldeca-trans-2,trans-4-dienamideHMDB
N-Isobutyldeca-trans-2-trans-4-dienamideHMDB
PellitorinHMDB
PellitorineHMDB
Pellitorine (6ci)HMDB
trans-PellitorinHMDB
Chemical FormulaC14H25NO
Average Molecular Weight223.3544
Monoisotopic Molecular Weight223.193614427
IUPAC Name(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid
Traditional Name(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid
CAS Registry Number18836-52-7
SMILES
CCCCC\C=C/C=C/C(/O)=N/CC(C)C
InChI Identifier
InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+
InChI KeyMAGQQZHFHJDIRE-QNRZBPGKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point90 - 95 °CNot Available
Boiling Point368.00 to 369.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8.51 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.943 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.003 g/LALOGPS
logP4.98ALOGPS
logP4.71ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)8.54ChemAxon
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity72.67 m³·mol⁻¹ChemAxon
Polarizability28.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+167.7930932474
DeepCCS[M-H]-165.43230932474
DeepCCS[M-2H]-198.39430932474
DeepCCS[M+Na]+173.88330932474
AllCCS[M+H]+159.132859911
AllCCS[M+H-H2O]+155.732859911
AllCCS[M+NH4]+162.432859911
AllCCS[M+Na]+163.332859911
AllCCS[M-H]-160.732859911
AllCCS[M+Na-2H]-162.032859911
AllCCS[M+HCOO]-163.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E,E)-2,4-Decadienoic isobutylamideCCCCC\C=C/C=C/C(/O)=N/CC(C)C2615.9Standard polar33892256
(E,E)-2,4-Decadienoic isobutylamideCCCCC\C=C/C=C/C(/O)=N/CC(C)C1711.6Standard non polar33892256
(E,E)-2,4-Decadienoic isobutylamideCCCCC\C=C/C=C/C(/O)=N/CC(C)C1786.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E,E)-2,4-Decadienoic isobutylamide,1TMS,isomer #1CCCCC/C=C\C=C\C(=N\CC(C)C)O[Si](C)(C)C1863.6Semi standard non polar33892256
(E,E)-2,4-Decadienoic isobutylamide,1TBDMS,isomer #1CCCCC/C=C\C=C\C(=N\CC(C)C)O[Si](C)(C)C(C)(C)C2078.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-8900000000-5a3ffabd7640b8a205892017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-6190000000-f5116065ce93702750dd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 10V, Positive-QTOFsplash10-00di-9130000000-7fae23a78251bf7bd4f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Positive-QTOFsplash10-00di-9100000000-c9953cd30fb48a5697292016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Positive-QTOFsplash10-0a4i-9000000000-3cc24bd9ddb8e27f4a4d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 10V, Negative-QTOFsplash10-00di-1390000000-98c5657fd3011747d0ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Negative-QTOFsplash10-00di-4940000000-5a8b547d26e6bacc92262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Negative-QTOFsplash10-00dl-9800000000-223c45153be25f9bb8612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 10V, Negative-QTOFsplash10-00di-0190000000-99a9162b378cec1750bf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Negative-QTOFsplash10-00di-7980000000-53fc5f0ac0f6e901fbfa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Negative-QTOFsplash10-00xr-9300000000-dca7a7c316587d2950ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 10V, Positive-QTOFsplash10-00di-5590000000-9be25e5a3ad24d5ae5602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 20V, Positive-QTOFsplash10-00di-9000000000-479d2bb1e9e64618908d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E)-2,4-Decadienoic isobutylamide 40V, Positive-QTOFsplash10-0a4i-9000000000-a6873ff8e03899bc15e02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002929
KNApSAcK IDC00028813
Chemspider ID9542995
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11368078
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .