Np mrd loader

Showing NP-Card for (-)-jasmonoyl-L-isoleucine (NP0339768)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 23:27:18 UTC
Updated at2024-09-11 23:27:18 UTC
NP-MRD IDNP0339768
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-jasmonoyl-L-isoleucine
Description Based on a literature review very few articles have been published on (-)-jasmonoyl-L-isoleucine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339768 ((-)-jasmonoyl-L-isoleucine)


  Mrv2104 05272301592D          

 23 23  0  0  0  0            999 V2000
   -5.6876    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.3869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
M  CHG  1  17  -1
M  END
Download

3D MOL for NP0339768 ((-)-jasmonoyl-L-isoleucine)

Download
3D SDF for NP0339768 ((-)-jasmonoyl-L-isoleucine)

  Mrv2104 05272301592D          

 23 23  0  0  0  0            999 V2000
   -5.6876    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.3869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
NP0339768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC1C(CC(=O)NC(C(C)CC)C([O-])=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1/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)/p-1

> <INCHI_KEY>
IBZYPBGPOGJMBF-UHFFFAOYNA-M

> <FORMULA>
C18H28NO4

> <MOLECULAR_WEIGHT>
322.426

> <EXACT_MASS>
322.202381966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86226801300976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

> <JCHEM_LOGP>
3.2098557666666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.430966156789731

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.057683122423994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7623190411184789

> <JCHEM_POLAR_SURFACE_AREA>
86.29999999999998

> <JCHEM_REFRACTIVITY>
100.2876

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339768 ((-)-jasmonoyl-L-isoleucine)
Download
PDB for NP0339768 ((-)-jasmonoyl-L-isoleucine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.617   5.818   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.297   4.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.832   3.836   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.512   2.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.047   1.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.727   0.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.320  -0.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.481  -1.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.987  -2.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.757  -0.797   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.289  -0.636   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.986   0.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.653  -0.279   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.319   0.491   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.015  -0.279   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.015  -1.819   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.348  -2.589   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -1.319  -2.589   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.348   0.491   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.348   2.031   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.682  -0.279   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.016   0.491   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.653  -1.819   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

Download
3D PDB for NP0339768 ((-)-jasmonoyl-L-isoleucine)
Download
SMILES for NP0339768 ((-)-jasmonoyl-L-isoleucine)
CCC=CCC1C(CC(=O)NC(C(C)CC)C([O-])=O)CCC1=O
Download
INCHI for NP0339768 ((-)-jasmonoyl-L-isoleucine)
InChI=1/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)/p-1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC18H28NO4
Average Mass322.4260 Da
Monoisotopic Mass322.20238 Da
IUPAC Name3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate
Traditional Name3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate
CAS Registry NumberNot Available
SMILES
CCC=CCC1C(CC(=O)NC(C(C)CC)C([O-])=O)CCC1=O
InChI Identifier
InChI=1/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)/p-1
InChI KeyIBZYPBGPOGJMBF-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.21ChemAxon
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity100.29 m³·mol⁻¹ChemAxon
Polarizability35.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References