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Showing NP-Card for Cycloheptanedecanoic acid (NP0050293)

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Record Information
Version2.0
Created at2022-04-27 20:51:38 UTC
Updated at2022-04-27 20:51:38 UTC
NP-MRD IDNP0050293
Secondary Accession NumbersNone
Natural Product Identification
Common NameCycloheptanedecanoic acid
Description10-Cycloheptyldecanoic 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. Cycloheptanedecanoic acid is found in Alicyclobacillus acidocaldarius and Alicyclobacillus cycloheptanicus. 10-Cycloheptyldecanoic acid is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050293 (Cycloheptanedecanoic acid)


  Mrv1533004161522572D          

 19 19  0  0  0  0            999 V2000
    0.7172   -6.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -8.0180    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
    2.8607   -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
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
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3D MOL for NP0050293 (Cycloheptanedecanoic acid)

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3D SDF for NP0050293 (Cycloheptanedecanoic acid)

  Mrv1533004161522572D          

 19 19  0  0  0  0            999 V2000
    0.7172   -6.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -8.0180    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
    2.8607   -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
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCCCCC1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c18-17(19)15-11-5-3-1-2-4-8-12-16-13-9-6-7-10-14-16/h16H,1-15H2,(H,18,19)

> <INCHI_KEY>
OXWPLBIDMFXUJL-UHFFFAOYSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.441

> <EXACT_MASS>
268.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62857428613323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-cycloheptyldecanoic acid

> <ALOGPS_LOGP>
7.31

> <JCHEM_LOGP>
6.079875971333335

> <ALOGPS_LOGS>
-6.20

> <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>
79.83

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-cycloheptyldecanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050293 (Cycloheptanedecanoic acid)
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PDB for NP0050293 (Cycloheptanedecanoic acid)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       1.339 -12.657   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.673 -13.427   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.673 -14.967   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.006 -12.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.340 -13.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.674 -12.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.007 -13.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.341 -12.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.675 -13.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.008 -12.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.342 -13.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.676 -12.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.009 -13.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.282 -12.559   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.753 -13.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.316 -14.447   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.546 -15.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.023 -16.010   0.000  0.00  0.00           C+0
HETATM   19  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                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0050293 (Cycloheptanedecanoic acid)
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SMILES for NP0050293 (Cycloheptanedecanoic acid)
OC(=O)CCCCCCCCCC1CCCCCC1
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INCHI for NP0050293 (Cycloheptanedecanoic acid)
InChI=1S/C17H32O2/c18-17(19)15-11-5-3-1-2-4-8-12-16-13-9-6-7-10-14-16/h16H,1-15H2,(H,18,19)
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View in JSmol
Synonyms
ValueSource
10-CycloheptyldecanoateGenerator
CycloheptanedecanoateGenerator
Chemical FormulaC17H32O2
Average Mass268.4410 Da
Monoisotopic Mass268.24023 Da
IUPAC Name10-cycloheptyldecanoic acid
Traditional Name10-cycloheptyldecanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCCC1CCCCCC1
InChI Identifier
InChI=1S/C17H32O2/c18-17(19)15-11-5-3-1-2-4-8-12-16-13-9-6-7-10-14-16/h16H,1-15H2,(H,18,19)
InChI KeyOXWPLBIDMFXUJL-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
logP7.31ALOGPS
logP6.08ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity79.83 m³·mol⁻¹ChemAxon
Polarizability34.63 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 Compound54175293  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available