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Showing NP-Card for 12(13)Ep-9-KODE (NP0339367)

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Record Information
Version2.0
Created at2024-09-11 21:29:01 UTC
Updated at2024-09-11 21:29:01 UTC
NP-MRD IDNP0339367
Secondary Accession NumbersNone
Natural Product Identification
Common Name12(13)Ep-9-KODE
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339367 (12(13)Ep-9-KODE)


  Mrv2104 05272300012D          

 22 22  0  0  0  0            999 V2000
    7.9591  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005  -11.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2460  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2460   -9.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894  -10.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183  -10.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5328  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2472  -10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9618  -10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762  -10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9618   -9.3859    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  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
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3D MOL for NP0339367 (12(13)Ep-9-KODE)

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3D SDF for NP0339367 (12(13)Ep-9-KODE)

  Mrv2104 05272300012D          

 22 22  0  0  0  0            999 V2000
    7.9591  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005  -11.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2460  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2460   -9.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894  -10.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183  -10.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5328  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2472  -10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9618  -10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762  -10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9618   -9.3859    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  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+

> <INCHI_KEY>
RCMABBHQYMBYKV-BUHFOSPRNA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.434

> <EXACT_MASS>
310.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14537554605069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <JCHEM_LOGP>
4.820314770333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.611781582319799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223383002511656

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
87.38719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339367 (12(13)Ep-9-KODE)
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PDB for NP0339367 (12(13)Ep-9-KODE)
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      14.857 -19.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.191 -19.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.524 -19.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.064 -19.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.192 -19.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.525 -19.830   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.294 -21.164   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.523 -19.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.190 -19.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.856 -19.060   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.859 -19.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.193 -19.830   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      22.859 -17.520   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.526 -19.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.860 -19.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.194 -19.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.527 -19.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.861 -19.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.195 -19.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.529 -19.060   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.862 -19.830   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      33.529 -17.520   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   11                                                       
CONECT    7    3    4                                                       
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0339367 (12(13)Ep-9-KODE)
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SMILES for NP0339367 (12(13)Ep-9-KODE)
CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O
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INCHI for NP0339367 (12(13)Ep-9-KODE)
InChI=1/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+
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SynonymsNot Available
Chemical FormulaC18H30O4
Average Mass310.4340 Da
Monoisotopic Mass310.21441 Da
IUPAC Name(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
Traditional Name(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1OC1\C=C\C(=O)CCCCCCCC(O)=O
InChI Identifier
InChI=1/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+
InChI KeyRCMABBHQYMBYKV-BUHFOSPRNA-N
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
logP4.82ChemAxon
pKa (Strongest Acidic)4.61ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.9 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity87.39 m³·mol⁻¹ChemAxon
Polarizability37.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available