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Showing NP-Card for 11-Cyclohexylundecanoic acid (NP0050294)

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Record Information
Version2.0
Created at2022-04-27 20:51:40 UTC
Updated at2022-04-27 20:51:40 UTC
NP-MRD IDNP0050294
Secondary Accession NumbersNone
Natural Product Identification
Common Name11-Cyclohexylundecanoic acid
DescriptionCyclohexaneundecanoic 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. Cyclohexaneundecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Cyclohexaneundecanoic acid has been detected, but not quantified in, fats and oils and milk and milk products. 11-Cyclohexylundecanoic acid is found in Alicyclobacillus acidocaldarius. This could make cyclohexaneundecanoic acid a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050294 (11-Cyclohexylundecanoic acid)


  Mrv0541 05061305392D          

 19 19  0  0  0  0            999 V2000
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
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3D MOL for NP0050294 (11-Cyclohexylundecanoic acid)

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3D SDF for NP0050294 (11-Cyclohexylundecanoic acid)

  Mrv0541 05061305392D          

 19 19  0  0  0  0            999 V2000
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCCCCCC1CCCCC1

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

> <INCHI_KEY>
WFTPSUGFEZHCGU-UHFFFAOYSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.4348

> <EXACT_MASS>
268.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02346521737057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-cyclohexylundecanoic acid

> <ALOGPS_LOGP>
7.30

> <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>
79.82999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ω-cyclohexylundecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050294 (11-Cyclohexylundecanoic acid)
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PDB for NP0050294 (11-Cyclohexylundecanoic acid)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4   11                                                       
CONECT    7    9   10                                                       
CONECT    8    5   12                                                       
CONECT    9    7   13                                                       
CONECT   10    7   14                                                       
CONECT   11    6   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   16                                                       
CONECT   14   10   16                                                       
CONECT   15   11   17                                                       
CONECT   16   12   13   14                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0050294 (11-Cyclohexylundecanoic acid)
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SMILES for NP0050294 (11-Cyclohexylundecanoic acid)
OC(=O)CCCCCCCCCCC1CCCCC1
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INCHI for NP0050294 (11-Cyclohexylundecanoic acid)
InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)
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View in JSmol
Synonyms
ValueSource
CyclohexaneundecanoateGenerator
11-Cyclohexylundecanoic acidHMDB
Cyclohexylundecanoic acidHMDB
Omega-cyclohexylundecanoic acidHMDB, MeSH
Cyclohexaneundecanoic acidKEGG
11-CyclohexylundecanoateGenerator
Chemical FormulaC17H32O2
Average Mass268.4348 Da
Monoisotopic Mass268.24023 Da
IUPAC Name11-cyclohexylundecanoic acid
Traditional Nameω-cyclohexylundecanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCCCC1CCCCC1
InChI Identifier
InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)
InChI KeyWFTPSUGFEZHCGU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Alicyclobacillus acidocaldariusBacteria
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
    • 

  • Carbocyclic 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 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
logP7.3ALOGPS
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 Count11ChemAxon
Refractivity79.83 m³·mol⁻¹ChemAxon
Polarizability35.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030997  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002985  
KNApSAcK IDC00000349  
Chemspider IDNot Available
KEGG Compound IDC12100  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound192796  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available