Np mrd loader

Showing NP-Card for 17-HETE (NP0339059)

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Record Information
Version2.0
Created at2024-09-11 19:29:35 UTC
Updated at2024-09-11 19:29:35 UTC
NP-MRD IDNP0339059
Secondary Accession NumbersNone
Natural Product Identification
Common Name17-HETE
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339059 (17-HETE)


  Mrv2104 05262322012D          

 23 22  0  0  0  0            999 V2000
    9.6812  -15.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -14.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -14.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313  -14.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -14.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812  -12.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -11.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   -9.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563   -9.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5688  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -11.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -12.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -14.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -14.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313  -14.0800    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
Download

3D MOL for NP0339059 (17-HETE)

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3D SDF for NP0339059 (17-HETE)

  Mrv2104 05262322012D          

 23 22  0  0  0  0            999 V2000
    9.6812  -15.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -14.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -14.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313  -14.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -14.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812  -12.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -11.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   -9.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563   -9.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5688  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -11.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -12.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -14.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -14.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313  -14.0800    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-

> <INCHI_KEY>
OPPIPPRXLIDJKN-JPURVOHMNA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00484816971378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_LOGP>
5.200452284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.444729922540997

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197721762113055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2920754675696142

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.62349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
17-hete

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339059 (17-HETE)
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PDB for NP0339059 (17-HETE)
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      18.072 -28.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.842 -27.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.382 -27.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.152 -26.283   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.692 -26.283   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      20.382 -24.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.842 -24.949   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.072 -23.615   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.842 -22.282   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.072 -20.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.842 -19.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.382 -19.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.152 -18.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.692 -18.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.462 -19.614   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.002 -19.614   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.772 -20.948   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.002 -22.282   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.772 -23.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.002 -24.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.772 -26.283   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.002 -27.616   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      27.312 -26.283   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0339059 (17-HETE)
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SMILES for NP0339059 (17-HETE)
CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
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INCHI for NP0339059 (17-HETE)
InChI=1/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-
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SynonymsNot Available
Chemical FormulaC20H32O3
Average Mass320.4730 Da
Monoisotopic Mass320.23514 Da
IUPAC Name(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid
Traditional Name17-hete
CAS Registry NumberNot Available
SMILES
CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
InChI Identifier
InChI=1/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-
InChI KeyOPPIPPRXLIDJKN-JPURVOHMNA-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
logP5.2ChemAxon
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity101.62 m³·mol⁻¹ChemAxon
Polarizability38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available