Showing NP-Card for Cycloheptanenonanoic acid (NP0050295)

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Record Information
Version2.0
Created at2022-04-27 20:51:42 UTC
Updated at2022-04-27 20:51:42 UTC
NP-MRD IDNP0050295
Secondary Accession NumbersNone
Natural Product Identification
Common NameCycloheptanenonanoic acid
Description9-Cycloheptylnonanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Cycloheptanenonanoic acid is found in Alicyclobacillus acidocaldarius and Alicyclobacillus cycloheptanicus. 9-Cycloheptylnonanoic acid is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050295 (Cycloheptanenonanoic acid)

  Mrv1533004191520382D          

 18 18  0  0  0  0            999 V2000
    1.4317   -7.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478   -7.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195   -8.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -8.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 12 18  1  0  0  0  0
M  END
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3D MOL for NP0050295 (Cycloheptanenonanoic acid)

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3D SDF for NP0050295 (Cycloheptanenonanoic acid)
  Mrv1533004191520382D          

 18 18  0  0  0  0            999 V2000
    1.4317   -7.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478   -7.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195   -8.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -8.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCCCC1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18)

> <INCHI_KEY>
UQBKDOGXRBMFLK-UHFFFAOYSA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.414

> <EXACT_MASS>
254.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.451631746253874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-cycloheptylnonanoic acid

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
5.635307306333334

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
75.229

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-cycloheptylnonanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050295 (Cycloheptanenonanoic acid)
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PDB for NP0050295 (Cycloheptanenonanoic acid)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       2.673 -13.427   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.006 -12.657   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.006 -11.117   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.340 -13.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.674 -12.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.007 -13.427   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.341 -12.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.675 -13.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.008 -12.657   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.342 -13.427   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.676 -12.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.009 -13.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.282 -12.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.753 -13.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.316 -14.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.546 -15.781   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.023 -16.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.894 -14.963   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0050295 (Cycloheptanenonanoic acid)
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SMILES for NP0050295 (Cycloheptanenonanoic acid)
OC(=O)CCCCCCCCC1CCCCCC1
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INCHI for NP0050295 (Cycloheptanenonanoic acid)
InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18)
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Synonyms
ValueSource
9-CycloheptylnonanoateGenerator
Chemical FormulaC16H30O2
Average Mass254.4140 Da
Monoisotopic Mass254.22458 Da
IUPAC Name9-cycloheptylnonanoic acid
Traditional Name9-cycloheptylnonanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCC1CCCCCC1
InChI Identifier
InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18)
InChI KeyUQBKDOGXRBMFLK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Alicyclobacillus acidocaldariusBacteria
Alicyclobacillus cycloheptanicusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP6.75ALOGPS
logP5.64ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity75.23 m³·mol⁻¹ChemAxon
Polarizability32.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound86181572  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available