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Showing NP-Card for 5-Hydroxy-7-eicosanone (NP0335440)

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Record Information
Version2.0
Created at2024-09-11 01:37:17 UTC
Updated at2024-09-11 01:37:18 UTC
NP-MRD IDNP0335440
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxy-7-eicosanone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335440 (5-Hydroxy-7-eicosanone)


  Mrv2104 05262304092D          

 22 21  0  0  0  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
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3D MOL for NP0335440 (5-Hydroxy-7-eicosanone)

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3D SDF for NP0335440 (5-Hydroxy-7-eicosanone)

  Mrv2104 05262304092D          

 22 21  0  0  0  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(O)CCCC

> <INCHI_IDENTIFIER>
InChI=1/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3

> <INCHI_KEY>
KPKHDMCPQMHIGR-UHFFFAOYNA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.538

> <EXACT_MASS>
312.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33822131343109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxyicosan-7-one

> <JCHEM_LOGP>
6.945070410333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.085362480204656

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614586436145405

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.97909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyicosan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335440 (5-Hydroxy-7-eicosanone)
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PDB for NP0335440 (5-Hydroxy-7-eicosanone)
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     -14.987  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.353  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.019  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.685  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.352  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.018  -7.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.351  -7.232   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.018  -5.692   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.351  -5.692   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5    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   17                                                       
CONECT   16    6   19                                                       
CONECT   17   15   20                                                       
CONECT   18   19   20                                                       
CONECT   19   16   18   21                                                  
CONECT   20   17   18   22                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

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3D PDB for NP0335440 (5-Hydroxy-7-eicosanone)
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SMILES for NP0335440 (5-Hydroxy-7-eicosanone)
CCCCCCCCCCCCCC(=O)CC(O)CCCC
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INCHI for NP0335440 (5-Hydroxy-7-eicosanone)
InChI=1/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H40O2
Average Mass312.5380 Da
Monoisotopic Mass312.30283 Da
IUPAC Name5-hydroxyicosan-7-one
Traditional Name5-hydroxyicosan-7-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)CC(O)CCCC
InChI Identifier
InChI=1/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3
InChI KeyKPKHDMCPQMHIGR-UHFFFAOYNA-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
logP6.95ChemAxon
pKa (Strongest Acidic)15.09ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity95.98 m³·mol⁻¹ChemAxon
Polarizability42.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available