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Showing NP-Card for (6-aminocyclohex-1-en-1-yl)acetic acid (NP0190609)

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Record Information
Version2.0
Created at2022-09-04 07:18:50 UTC
Updated at2022-09-04 07:18:50 UTC
NP-MRD IDNP0190609
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6-aminocyclohex-1-en-1-yl)acetic acid
Description2-(6-Aminocyclohex-1-en-1-yl)acetic acid belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group. (6-aminocyclohex-1-en-1-yl)acetic acid is found in Thomandersia laurifolia. 2-(6-Aminocyclohex-1-en-1-yl)acetic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)


  Mrv1533004171520382D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.1639    2.2063    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    0.9756   -0.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6226    0.3858    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -0.8388    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -1.3326   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -1.2364   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.0527   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.3167   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.6719   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -1.8656   -0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -0.2095    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    2.6749   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    2.8363    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    1.0967   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    1.1222    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    0.0704    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -1.6349    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.5226    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -2.3934   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -0.7545   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -2.1026   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.2006   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.7147    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0151    1.0753 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  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  7  2  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)


  Mrv1533004171520382D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1CCCC=C1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h3,7H,1-2,4-5,9H2,(H,10,11)

> <INCHI_KEY>
VQAMJDZPHVOGBL-UHFFFAOYSA-N

> <FORMULA>
C8H13NO2

> <MOLECULAR_WEIGHT>
155.197

> <EXACT_MASS>
155.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.449622913876713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-aminocyclohex-1-en-1-yl)acetic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.928309229381143

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.444151381389262

> <JCHEM_PKA_STRONGEST_BASIC>
9.925326334168147

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
42.444

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-aminocyclohex-1-en-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)

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PDB for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)
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SMILES for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)
NC1CCCC=C1CC(O)=O
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INCHI for NP0190609 ((6-aminocyclohex-1-en-1-yl)acetic acid)
InChI=1S/C8H13NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h3,7H,1-2,4-5,9H2,(H,10,11)
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View in JSmol
Synonyms
ValueSource
2-(6-Aminocyclohex-1-en-1-yl)acetateGenerator
Chemical FormulaC8H13NO2
Average Mass155.1970 Da
Monoisotopic Mass155.09463 Da
IUPAC Name2-(6-aminocyclohex-1-en-1-yl)acetic acid
Traditional Name(6-aminocyclohex-1-en-1-yl)acetic acid
CAS Registry NumberNot Available
SMILES
NC1CCCC=C1CC(O)=O
InChI Identifier
InChI=1S/C8H13NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h3,7H,1-2,4-5,9H2,(H,10,11)
InChI KeyVQAMJDZPHVOGBL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Thomandersia laurifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAmino acids  
Alternative Parents
Substituents
  • Amino acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • 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
logP-2.1ALOGPS
logP-1.9ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)9.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.44 m³·mol⁻¹ChemAxon
Polarizability16.45 ųChemAxon
Number of Rings1ChemAxon
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 Compound129927431  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]