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Showing NP-Card for (9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate (NP0339777)

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Record Information
Version2.0
Created at2024-09-11 23:30:22 UTC
Updated at2024-09-11 23:30:22 UTC
NP-MRD IDNP0339777
Secondary Accession NumbersNone
Natural Product Identification
Common Name(9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)


  Mrv2104 05272302022D          

 21 21  0  0  0  0            999 V2000
   -5.8263    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  1  20  -1
M  END
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3D MOL for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)

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3D SDF for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)

  Mrv2104 05272302022D          

 21 21  0  0  0  0            999 V2000
   -5.8263    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
NP0339777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1OC1=CC=CCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1

> <INCHI_KEY>
ZFVKKBAQVWQQHP-UHFFFAOYNA-M

> <FORMULA>
C18H29O3

> <MOLECULAR_WEIGHT>
293.428

> <EXACT_MASS>
293.212218374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76272066466016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-(3-pentyloxiran-2-ylidene)undec-9-enoate

> <JCHEM_LOGP>
5.151623286333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.98816728396367

> <JCHEM_PKA_STRONGEST_BASIC>
-4.872455108900421

> <JCHEM_POLAR_SURFACE_AREA>
52.66

> <JCHEM_REFRACTIVITY>
99.2536

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-(3-pentyloxiran-2-ylidene)undec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)
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PDB for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)
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     -10.876   1.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.876   0.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.542  -0.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.542  -2.255   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.208  -3.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.208  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.438  -5.898   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.978  -5.898   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.105  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.771  -5.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.437  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.897  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231  -5.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.565  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.898  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.232  -6.668   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.566  -5.898   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       7.232  -8.208   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    8                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    6                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)
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SMILES for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)
CCCCCC1OC1=CC=CCCCCCCCC([O-])=O
Download
INCHI for NP0339777 ((9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate)
InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1
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SynonymsNot Available
Chemical FormulaC18H29O3
Average Mass293.4280 Da
Monoisotopic Mass293.21222 Da
IUPAC Name11-(3-pentyloxiran-2-ylidene)undec-9-enoate
Traditional Name11-(3-pentyloxiran-2-ylidene)undec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCC1OC1=CC=CCCCCCCCC([O-])=O
InChI Identifier
InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1
InChI KeyZFVKKBAQVWQQHP-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
logP5.15ChemAxon
pKa (Strongest Acidic)4.99ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.66 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity99.25 m³·mol⁻¹ChemAxon
Polarizability36.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available