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Showing NP-Card for C21:0, oxo (NP0050017)

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Record Information
Version2.0
Created at2022-03-17 21:21:52 UTC
Updated at2022-03-17 21:21:52 UTC
NP-MRD IDNP0050017
Secondary Accession NumbersNone
Natural Product Identification
Common NameC21:0, oxo
Description2-Oxo-heneicosanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 2-Oxo-heneicosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050017 (C21:0, oxo)


  Mrv1652308141918252D          

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898   -0.8250    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
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3D MOL for NP0050017 (C21:0, oxo)

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3D SDF for NP0050017 (C21:0, oxo)

  Mrv1652308141918252D          

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898   -0.8250    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0050017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h2-19H2,1H3,(H,23,24)

> <INCHI_KEY>
RNIWLIHFOSDVEB-UHFFFAOYSA-N

> <FORMULA>
C21H40O3

> <MOLECULAR_WEIGHT>
340.548

> <EXACT_MASS>
340.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9647673346803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxohenicosanoic acid

> <ALOGPS_LOGP>
8.25

> <JCHEM_LOGP>
8.324077105333334

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6035541200408097

> <JCHEM_PKA_STRONGEST_BASIC>
-9.6567086681571

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
100.83359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxohenicosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050017 (C21:0, oxo)
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PDB for NP0050017 (C21:0, oxo)
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.006   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.007   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.008   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      26.674  -1.540   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                                                       
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   22                                                  
CONECT   21   20   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

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3D PDB for NP0050017 (C21:0, oxo)
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SMILES for NP0050017 (C21:0, oxo)
CCCCCCCCCCCCCCCCCCCC(=O)C(O)=O
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INCHI for NP0050017 (C21:0, oxo)
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h2-19H2,1H3,(H,23,24)
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Synonyms
ValueSource
2-oxo-HeneicosanoateGenerator
Chemical FormulaC21H40O3
Average Mass340.5480 Da
Monoisotopic Mass340.29775 Da
IUPAC Name2-oxohenicosanoic acid
Traditional Name2-oxohenicosanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h2-19H2,1H3,(H,23,24)
InChI KeyRNIWLIHFOSDVEB-UHFFFAOYSA-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Keto fatty acid
    • 

  • Alpha-keto acid
    • 

  • Keto acid
    • 

  • Alpha-hydroxy ketone
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP8.25ALOGPS
logP8.32ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity100.83 m³·mol⁻¹ChemAxon
Polarizability44.96 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 ID4472348  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312923  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available