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Showing NP-Card for 9(S)-HPODE (NP0338949)

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Record Information
Version2.0
Created at2024-09-11 18:53:45 UTC
Updated at2024-09-11 18:53:45 UTC
NP-MRD IDNP0338949
Secondary Accession NumbersNone
Natural Product Identification
Common Name9(S)-HPODE
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338949 (9(S)-HPODE)


  Mrv2104 05262321252D          

 22 21  0  0  0  0            999 V2000
    8.3712  -11.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767  -11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749  -10.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -9.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -9.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -8.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -4.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -3.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0338949 (9(S)-HPODE)

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3D SDF for NP0338949 (9(S)-HPODE)

  Mrv2104 05262321252D          

 22 21  0  0  0  0            999 V2000
    8.3712  -11.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767  -11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749  -10.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -9.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -9.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -8.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -4.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -3.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=C\C=C\C(CCCCCCCC(O)=O)OO

> <INCHI_IDENTIFIER>
InChI=1/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+

> <INCHI_KEY>
JGUNZIWGNMQSBM-KPWHUNMNNA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.45

> <EXACT_MASS>
312.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11210625568633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E)-9-hydroperoxyoctadeca-10,12-dienoic acid

> <JCHEM_LOGP>
5.640401104666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712374047588172

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745143435034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807609084803

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.38449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-9-hydroperoxyoctadeca-10,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338949 (9(S)-HPODE)
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PDB for NP0338949 (9(S)-HPODE)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      15.626 -22.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.517 -21.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.886 -19.587   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.777 -18.519   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.147 -17.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.037 -15.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.407 -14.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.297 -13.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.667 -11.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.078 -11.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.489 -10.617   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.379  -9.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.200  -8.268   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.279  -8.695   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.570  -6.773   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.927  -9.336   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.407  -8.909   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

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3D PDB for NP0338949 (9(S)-HPODE)
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SMILES for NP0338949 (9(S)-HPODE)
CCCCCC=C\C=C\C(CCCCCCCC(O)=O)OO
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INCHI for NP0338949 (9(S)-HPODE)
InChI=1/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+
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SynonymsNot Available
Chemical FormulaC18H32O4
Average Mass312.4500 Da
Monoisotopic Mass312.23006 Da
IUPAC Name(10E)-9-hydroperoxyoctadeca-10,12-dienoic acid
Traditional Name(10E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC=C\C=C\C(CCCCCCCC(O)=O)OO
InChI Identifier
InChI=1/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+
InChI KeyJGUNZIWGNMQSBM-KPWHUNMNNA-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
logP5.64ChemAxon
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity91.38 m³·mol⁻¹ChemAxon
Polarizability38.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available