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Showing NP-Card for 22-oxo-docosanoate (NP0339809)

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Record Information
Version2.0
Created at2024-09-11 23:39:20 UTC
Updated at2024-09-11 23:39:21 UTC
NP-MRD IDNP0339809
Secondary Accession NumbersNone
Natural Product Identification
Common Name22-oxo-docosanoate
Description22-Oxo-docosanoate, also known as 22-ketobehenate or 22-oxo-C22:0(1-), Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 22-Oxo-docosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339809 (22-oxo-docosanoate)


  Mrv1533005141521392D          

 25 24  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  1 25  2  0  0  0  0
M  CHG  1  23  -1
M  END
Download

3D MOL for NP0339809 (22-oxo-docosanoate)

Download
3D SDF for NP0339809 (22-oxo-docosanoate)

  Mrv1533005141521392D          

 25 24  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  1 25  2  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
NP0339809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1

> <INCHI_KEY>
PYBWSGBQPKXKOQ-UHFFFAOYSA-M

> <FORMULA>
C22H41O3

> <MOLECULAR_WEIGHT>
353.568

> <EXACT_MASS>
353.30611876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.786267304131094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-oxodocosanoate

> <ALOGPS_LOGP>
8.44

> <JCHEM_LOGP>
7.445136750333335

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.785514020373054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.95201965522905

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999532006

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
116.26669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-oxodocosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339809 (22-oxo-docosanoate)
Download
PDB for NP0339809 (22-oxo-docosanoate)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      49.774  11.797   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

Download
3D PDB for NP0339809 (22-oxo-docosanoate)
Download
SMILES for NP0339809 (22-oxo-docosanoate)
[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O
Download
INCHI for NP0339809 (22-oxo-docosanoate)
InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1
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View in JSmol
Synonyms
ValueSource
22-KetobehenateChEBI
22-KetodocosanoateChEBI
22-oxo-C22:0(1-)ChEBI
22-OxobehenateChEBI
Omega-ketobehenateChEBI
Omega-ketodocosanoate(1-)ChEBI
Omega-oxobehenate(1-)ChEBI
22-Ketobehenic acidGenerator
22-Ketodocosanoic acidGenerator
22-Oxobehenic acidGenerator
Omega-ketobehenic acidGenerator
Omega-ketodocosanoic acid(1-)Generator
Omega-oxobehenic acid(1-)Generator
22-oxo-Docosanoic acidGenerator
Omega-oxo-docosanoateChEBI
Omega-oxo-docosanoic acidGenerator
Chemical FormulaC22H41O3
Average Mass353.5680 Da
Monoisotopic Mass353.30612 Da
IUPAC Name22-oxodocosanoate
Traditional Name22-oxodocosanoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1
InChI KeyPYBWSGBQPKXKOQ-UHFFFAOYSA-M
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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentVery long-chain fatty acids  
Alternative Parents
Substituents
  • Very long-chain fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Organic anion
    • 

  • 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
logP8.44ALOGPS
logP7.45ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity116.27 m³·mol⁻¹ChemAxon
Polarizability46.79 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 IDFDB030368  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-13098  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52940144  
PDB IDNot Available
ChEBI ID76298  
Good Scents IDNot Available
References
General ReferencesNot Available