Common Name |
N-Jasmonoylisoleucine
Description |
N-Jasmonoylisoleucine is found in plises. N-Jasmonoylisoleucine is isolated from Pinus mugo (dwarf mountain pine) and Vicia fabaN-jasmonoylisoleucine belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29391 (N-Jasmonoylisoleucine)
Synonyms |
Value |
Source |
N-[[3-oxo-2-(2-Pentenyl)cyclopentyl]acetyl]isoleucine, 9ciHMDB
Chemical Formlia |
C18H29NO4
Average Molecliar Weight |
323.4272
Monoisotopic Molecliar Weight |
323.209658421
IUPAC Name |
3-methyl-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoic acid
Traditional Name |
3-methyl-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoic acid
CAS Registry Number |
28838-58-6
SMILES |
CCC=CCC1C(CC(=O)NC(C(C)CC)C(O)=O)CCC1=O
InChI Identifier |
InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+
InChI Key |
IBZYPBGPOGJMBF-VOTSOKGWSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resliting 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 |
Chemical entities
Super Class |
Organic compounds
Class |
Organic acids and derivatives
Sub Class |
Carboxylic acids and derivatives
Direct Parent |
Isoleucine and derivatives
Alternative Parents |
N-acyl-alpha amino acids
Methyl-branched fatty acids
Secondary carboxylic acid amides
Cyclic ketones
Monocarboxylic acids and derivatives
Carboxylic acids
Organopnictogen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives
Substituents |
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Carboxamide group
Ketone
Cyclic ketone
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound
Molecliar Framework |
Aliphatic homomonocyclic compounds
External Descriptors |
Not Available
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Not Available
Application |
Nutrient
Cellliar locations |
Membrane
Physical Properties |
State |
Not Available
Experimental Properties |
Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility0.076 mg/mLALOGPS
logP3.17ALOGPS
logP3.21ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)0.26ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity89.45 m3·mol-1ChemAxon
Polarizability36.22 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties |
Cellliar Locations |
Membrane
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB000472
KNApSAcK ID |
Not Available
Chemspider ID |
24785127
KEGG Compound ID |
Not Available
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB29391
Metagene Link |
HMDB29391
METLIN ID |
Not Available
PubChem Compound |
Not Available
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: Hexaconazole
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 1535317