| 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