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Showing NP-Card for Methyl 3-epi-4,5-didehydrojasmonate (NP0338482)

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Record Information
Version2.0
Created at2024-09-11 15:41:06 UTC
Updated at2024-09-11 15:41:06 UTC
NP-MRD IDNP0338482
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 3-epi-4,5-didehydrojasmonate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)


  Mrv0541 10111201482D          

 16 16  0  0  1  0            999 V2000
    9.3551   -7.5384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0886   -8.3265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6853   -7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896   -7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719   -8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -7.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -6.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920   -9.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688   -8.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998   -9.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742   -6.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -6.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9670   -6.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7556   -6.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)

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3D SDF for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)

  Mrv0541 10111201482D          

 16 16  0  0  1  0            999 V2000
    9.3551   -7.5384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0886   -8.3265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6853   -7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896   -7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719   -8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -7.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -6.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920   -9.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688   -8.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998   -9.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742   -6.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -6.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9670   -6.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7556   -6.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C[C@@H]1[C@H](CC(=O)OC)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1

> <INCHI_KEY>
RRZQRPDFHNQSJD-NRFYAWERSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.2802

> <EXACT_MASS>
222.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.521947968735066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.5580284233333326

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.471696479437334

> <JCHEM_PKA_STRONGEST_BASIC>
-5.002332444674418

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
64.41890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)
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PDB for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)
HEADER    PROTEIN                                 11-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-12         0                                  
HETATM    1  C   UNK     0      17.463 -14.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.965 -15.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.213 -13.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.394 -13.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.441 -15.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.993 -16.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.960 -14.070   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.213 -11.571   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.497 -16.387   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.518 -17.532   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.915 -15.108   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      22.026 -17.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.739 -11.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.211 -11.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.338 -12.346   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.810 -11.894   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1   13                                                       
CONECT    5    2    7                                                       
CONECT    6    2    9                                                       
CONECT    7    3    5                                                       
CONECT    8    3                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)
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SMILES for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)
CC\C=C/C[C@@H]1[C@H](CC(=O)OC)C=CC1=O
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INCHI for NP0338482 (Methyl 3-epi-4,5-didehydrojasmonate)
InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1
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Synonyms
ValueSource
Methyl 3-epi-4,5-didehydrojasmonic acidGenerator
Chemical FormulaC13H18O3
Average Mass222.2802 Da
Monoisotopic Mass222.12559 Da
IUPAC Namemethyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate
Traditional Namemethyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate
CAS Registry NumberNot Available
SMILES
CC\C=C/C[C@@H]1[C@H](CC(=O)OC)C=CC1=O
InChI Identifier
InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1
InChI KeyRRZQRPDFHNQSJD-NRFYAWERSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentMethyl esters  
Alternative Parents
Substituents
  • Methyl ester
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP2.27ALOGPS
logP2.56ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.47ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.42 m³·mol⁻¹ChemAxon
Polarizability24.52 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 IDFDB010769  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101417752  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available