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Showing NP-Card for 8-Aminocaprylic acid (NP0083842)

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Record Information
Version2.0
Created at2022-04-29 04:45:34 UTC
Updated at2022-04-29 04:45:34 UTC
NP-MRD IDNP0083842
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Aminocaprylic acid
Description8-Aminooctanoic acid, also known as omega-ac or 8-aminocaprylate, 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. 8-Aminocaprylic acid is found in Triticum aestivum . 8-Aminocaprylic acid was first documented in 1985 (PMID: 2993971). 8-Aminooctanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 28439964) (PMID: 9739544).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083842 (8-Aminocaprylic acid)


  Mrv0541 09041212542D          

 11 10  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0083842 (8-Aminocaprylic acid)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.4804    0.1782    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    0.5883    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -0.0800    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    0.2692   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.3653   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.0742   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -0.5176   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.0031    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -0.5257    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -1.3066   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.1289    1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -0.7478    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    0.9060    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.6846    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.2815    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -1.1536    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.3411    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.0080   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.3893   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.4676   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -0.0241   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.2427    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    1.1792   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -0.3295   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -1.6196   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -0.1792    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.1120    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    0.6959    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
M  END
Download

3D SDF for NP0083842 (8-Aminocaprylic acid)


  Mrv0541 09041212542D          

 11 10  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)

> <INCHI_KEY>
UQXNEWQGGVUVQA-UHFFFAOYSA-N

> <FORMULA>
C8H17NO2

> <MOLECULAR_WEIGHT>
159.2261

> <EXACT_MASS>
159.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.883572312249083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-aminooctanoic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-1.1085717206185934

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.83091740271921

> <JCHEM_PKA_STRONGEST_BASIC>
10.205499207976278

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
43.8618

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-aminooctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0083842 (8-Aminocaprylic acid)

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PDB for NP0083842 (8-Aminocaprylic acid)
HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   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    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0083842 (8-Aminocaprylic acid)
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SMILES for NP0083842 (8-Aminocaprylic acid)
NCCCCCCCC(O)=O
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INCHI for NP0083842 (8-Aminocaprylic acid)
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
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View in JSmol
Synonyms
ValueSource
8-Aminocaprylic acidChEBI
Omega-aminocaprylic acidChEBI
Omega-acChEBI
8-AminocaprylateGenerator
Omega-aminocaprylateGenerator
8-AminooctanoateGenerator
8-amino-Octanoic acidChEMBL
8-amino-OctanoateGenerator
Chemical FormulaC8H17NO2
Average Mass159.2261 Da
Monoisotopic Mass159.12593 Da
IUPAC Name8-aminooctanoic acid
Traditional Name8-aminooctanoic acid
CAS Registry NumberNot Available
SMILES
NCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
InChI KeyUQXNEWQGGVUVQA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Triticum aestivumPlant
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
    • 

  • Amino fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-1.7ALOGPS
logP-1.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity43.86 m³·mol⁻¹ChemAxon
Polarizability18.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound66085  
PDB IDNot Available
ChEBI ID143265  
Good Scents IDNot Available
References
General References
  1. Zheng K, Shen N, Chen H, Ni S, Zhang T, Hu M, Wang J, Sun L, Yang X: Global and targeted metabolomics of synovial fluid discovers special osteoarthritis metabolites. J Orthop Res. 2017 Sep;35(9):1973-1981. doi: 10.1002/jor.23482. Epub 2017 May 12. [PubMed:28439964  ] 
  2. Hicks TP, Jang EK: The gamma-aminobutyric acid-mimetic action of omega-aminocaprylic acid in rat cortex. Neurosci Lett. 1985 Jun 24;57(3):295-9. doi: 10.1016/0304-3940(85)90508-7. [PubMed:2993971  ] 
  3. Dobson AJ, Gerkin RE: 8-Aminocaprylic acid. Acta Crystallogr C. 1998 Jul 15;54 ( Pt 7):969-72. doi: 10.1107/s0108270198001309. [PubMed:9739544  ]