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Showing NP-Card for 6-Hydroxy-4-heneicosanone (NP0336218)

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Record Information
Version2.0
Created at2024-09-11 05:15:28 UTC
Updated at2024-09-11 05:15:29 UTC
NP-MRD IDNP0336218
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Hydroxy-4-heneicosanone
Description6-Hydroxy-4-heneicosanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on 6-Hydroxy-4-heneicosanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336218 (6-Hydroxy-4-heneicosanone)


  Mrv2104 05262307472D          

 23 22  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    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  5  1  0  0  0  0
  7  6  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 15  1  0  0  0  0
 17  4  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
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3D MOL for NP0336218 (6-Hydroxy-4-heneicosanone)

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3D SDF for NP0336218 (6-Hydroxy-4-heneicosanone)

  Mrv2104 05262307472D          

 23 22  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    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  5  1  0  0  0  0
  7  6  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 15  1  0  0  0  0
 17  4  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h21,23H,3-19H2,1-2H3

> <INCHI_KEY>
GHEJHXYNCGIREQ-UHFFFAOYNA-N

> <FORMULA>
C21H42O2

> <MOLECULAR_WEIGHT>
326.565

> <EXACT_MASS>
326.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42881428201211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxyhenicosan-4-one

> <JCHEM_LOGP>
7.389639075333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.085348889841292

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761464601932156

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
100.58009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxyhenicosan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336218 (6-Hydroxy-4-heneicosanone)
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PDB for NP0336218 (6-Hydroxy-4-heneicosanone)
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     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.169   7.796   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.502   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3    6                                                       
CONECT    6    5    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   18                                                       
CONECT   17    4   20                                                       
CONECT   18   16   21                                                       
CONECT   19   20   21                                                       
CONECT   20   17   19   22                                                  
CONECT   21   18   19   23                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0336218 (6-Hydroxy-4-heneicosanone)
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SMILES for NP0336218 (6-Hydroxy-4-heneicosanone)
CCCCCCCCCCCCCCCC(O)CC(=O)CCC
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INCHI for NP0336218 (6-Hydroxy-4-heneicosanone)
InChI=1/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h21,23H,3-19H2,1-2H3
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SynonymsNot Available
Chemical FormulaC21H42O2
Average Mass326.5650 Da
Monoisotopic Mass326.31848 Da
IUPAC Name6-hydroxyhenicosan-4-one
Traditional Name6-hydroxyhenicosan-4-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(O)CC(=O)CCC
InChI Identifier
InChI=1/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h21,23H,3-19H2,1-2H3
InChI KeyGHEJHXYNCGIREQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Beta-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP7.39ChemAxon
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 Count18ChemAxon
Refractivity100.58 m³·mol⁻¹ChemAxon
Polarizability44.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available