Showing NP-Card for omega-Cycloheptylundecanoic acid (NP0050291)

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Record Information
Version2.0
Created at2022-04-27 20:51:34 UTC
Updated at2022-04-27 20:51:34 UTC
NP-MRD IDNP0050291
Secondary Accession NumbersNone
Natural Product Identification
Common Nameomega-Cycloheptylundecanoic acid
Description11-Cycloheptylundecanoic 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. omega-Cycloheptylundecanoic acid is found in Alicyclobacillus acidocaldarius, Alicyclobacillus cycloheptanicus and Apis cerana. 11-Cycloheptylundecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050291 (omega-Cycloheptylundecanoic acid)

  Mrv1533004201501302D          

 20 20  0  0  0  0            999 V2000
    1.8529   -8.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -7.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8965   -8.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855   -9.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9697   -9.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -9.3812    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
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
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3D MOL for NP0050291 (omega-Cycloheptylundecanoic acid)

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3D SDF for NP0050291 (omega-Cycloheptylundecanoic acid)
  Mrv1533004201501302D          

 20 20  0  0  0  0            999 V2000
    1.8529   -8.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -7.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8965   -8.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855   -9.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9697   -9.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -9.3812    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
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCCCCCC1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)

> <INCHI_KEY>
OMZUUGOYASJZKP-UHFFFAOYSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70632932275895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-cycloheptylundecanoic acid

> <ALOGPS_LOGP>
7.78

> <JCHEM_LOGP>
6.5244446363333335

> <ALOGPS_LOGS>
-6.44

> <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>
84.431

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ω-cycloheptylundecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050291 (omega-Cycloheptylundecanoic acid)
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PDB for NP0050291 (omega-Cycloheptylundecanoic acid)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       3.459 -15.976   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.792 -15.206   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.792 -13.666   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.126 -15.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.460 -15.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.793 -15.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.127 -15.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.461 -15.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.795 -15.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.128 -15.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.462 -15.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.796 -15.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.129 -15.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.463 -15.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.735 -15.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.207 -15.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.770 -16.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.000 -18.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.477 -18.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.348 -17.512   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                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0050291 (omega-Cycloheptylundecanoic acid)
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SMILES for NP0050291 (omega-Cycloheptylundecanoic acid)
OC(=O)CCCCCCCCCCC1CCCCCC1
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INCHI for NP0050291 (omega-Cycloheptylundecanoic acid)
InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)
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Synonyms
ValueSource
11-CycloheptylundecanoateGenerator
Chemical FormulaC18H34O2
Average Mass282.4680 Da
Monoisotopic Mass282.25588 Da
IUPAC Name11-cycloheptylundecanoic acid
Traditional Nameω-cycloheptylundecanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCCCC1CCCCCC1
InChI Identifier
InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)
InChI KeyOMZUUGOYASJZKP-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
Apis ceranaLOTUS Database
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
    • 

  • 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
logP7.78ALOGPS
logP6.52ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity84.43 m³·mol⁻¹ChemAxon
Polarizability36.71 ųChemAxon
Number of Rings1ChemAxon
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 IDC00000345  
Chemspider IDNot Available
KEGG Compound IDC12103  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443625  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available