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Showing NP-Card for 15H-11,12-EETA (NP0338926)

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Record Information
Version2.0
Created at2024-09-11 18:46:09 UTC
Updated at2024-09-11 18:46:09 UTC
NP-MRD IDNP0338926
Secondary Accession NumbersNone
Natural Product Identification
Common Name15H-11,12-EETA
DescriptionSCHEMBL2506042 belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. SCHEMBL2506042 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338926 (15H-11,12-EETA)


  Mrv1572004261606192D          

 33 33  0  0  1  0            999 V2000
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7940    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2230    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8647    2.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  1  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 17 31  1  1  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
M  END
Download

3D MOL for NP0338926 (15H-11,12-EETA)

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3D SDF for NP0338926 (15H-11,12-EETA)

  Mrv1572004261606192D          

 33 33  0  0  1  0            999 V2000
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7940    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2230    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8647    2.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  1  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 17 31  1  1  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])C\C([H])=C(/[H])CC1([H])OC1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4+,10-7+,16-15+/t17-,18?,19?/m0/s1

> <INCHI_KEY>
GELFSVXLSDZDHE-WAMLHREESA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27037914932792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.574270298999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.889240084824817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840868329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8472463869138123

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.71979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338926 (15H-11,12-EETA)
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PDB for NP0338926 (15H-11,12-EETA)
HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.137   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.014   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.680   1.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.348   1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.347   2.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.682   2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.471   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.347   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.015   1.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.805   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.013   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.349   2.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.472   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.806   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.138   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.679   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.139   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.683   1.691   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.138   6.311   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      34.016   2.461   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      32.683   0.151   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      19.909   2.667   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      26.014   4.001   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      27.348   0.151   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      22.013   1.691   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      24.680   4.771   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      16.472   2.461   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      17.806   6.311   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      15.138   3.231   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      20.281   5.489   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      18.050   2.912   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    9                                                       
CONECT    4    5    6   25                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8   26                                                  
CONECT    7    5   10   27                                                  
CONECT    8    6   11                                                       
CONECT    9    3   12                                                       
CONECT   10    7   13   28                                                  
CONECT   11    8   14                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14   11   20                                                       
CONECT   15   16   17   29                                                  
CONECT   16   15   19   30                                                  
CONECT   17   12   15   21   31                                             
CONECT   18   13   19   24   32                                             
CONECT   19   16   18   24   33                                             
CONECT   20   14   22   23                                                  
CONECT   21   17                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   18   19                                                       
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28   10                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

Download
3D PDB for NP0338926 (15H-11,12-EETA)
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SMILES for NP0338926 (15H-11,12-EETA)
[H]\C(CCCC(O)=O)=C(\[H])C\C([H])=C(/[H])CC1([H])OC1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC
Download
INCHI for NP0338926 (15H-11,12-EETA)
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4+,10-7+,16-15+/t17-,18?,19?/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H32O4
Average Mass336.4720 Da
Monoisotopic Mass336.23006 Da
IUPAC Name(5E,8E)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
Traditional Name(5E,8E)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC(O)=O)=C(\[H])C\C([H])=C(/[H])CC1([H])OC1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC
InChI Identifier
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4+,10-7+,16-15+/t17-,18?,19?/m0/s1
InChI KeyGELFSVXLSDZDHE-WAMLHREESA-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 medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassMedium-chain hydroxy acids and derivatives  
Direct ParentMedium-chain hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
    • 

  • Medium-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Heterocyclic fatty acid
    • 

  • Epoxy fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP5.35ALOGPS
logP4.57ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.06 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity99.72 m³·mol⁻¹ChemAxon
Polarizability39.27 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 Compound87398174  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available