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Showing NP-Card for 1,4-dihydroxycyclopent-2-ene-1-carboximidic acid (NP0241771)

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Record Information
Version2.0
Created at2022-09-07 01:55:56 UTC
Updated at2022-09-07 01:55:56 UTC
NP-MRD IDNP0241771
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,4-dihydroxycyclopent-2-ene-1-carboximidic acid
Description1,4-Dihydroxycyclopent-2-ene-1-carboximidic acid belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 1,4-dihydroxycyclopent-2-ene-1-carboximidic acid is found in Lindackeria dentata. 1,4-Dihydroxycyclopent-2-ene-1-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic acid)


  Mrv1533004161514472D          

 10 10  0  0  0  0            999 V2000
    1.9268    1.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
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3D MOL for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic acid)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9353   -0.0245    0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.5309   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    1.5587   -0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -0.0966    0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5799   -1.2237    0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -0.3417   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.0990   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    0.3418    0.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0929   -0.7888    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.8845    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    0.2404    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.7574   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -2.0699    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -0.6729   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.2027   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    1.1427    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -1.1880    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.8774    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.8888    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4 10  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  4  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
 10 18  1  0
 10 19  1  0
  8 16  1  6
  9 17  1  0
  7 15  1  0
  6 14  1  0
M  END
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3D SDF for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic acid)


  Mrv1533004161514472D          

 10 10  0  0  0  0            999 V2000
    1.9268    1.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1(O)CC(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c7-5(9)6(10)2-1-4(8)3-6/h1-2,4,8,10H,3H2,(H2,7,9)

> <INCHI_KEY>
OTFXVMDBYXRDHC-UHFFFAOYSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.142

> <EXACT_MASS>
143.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.365014509691273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydroxycyclopent-2-ene-1-carboxamide

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.7743066280000002

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.857692150299393

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.34745872336591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9037869122638273

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
35.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dihydroxycyclopent-2-ene-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic acid)

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PDB for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic 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  N   UNK     0       3.597   2.904   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.614   4.689   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.029   3.224   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   10                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic acid)
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SMILES for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic acid)
NC(=O)C1(O)CC(O)C=C1
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INCHI for NP0241771 (1,4-dihydroxycyclopent-2-ene-1-carboximidic acid)
InChI=1S/C6H9NO3/c7-5(9)6(10)2-1-4(8)3-6/h1-2,4,8,10H,3H2,(H2,7,9)
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Synonyms
ValueSource
1,4-Dihydroxycyclopent-2-ene-1-carboximidateGenerator
Chemical FormulaC6H9NO3
Average Mass143.1420 Da
Monoisotopic Mass143.05824 Da
IUPAC Name1,4-dihydroxycyclopent-2-ene-1-carboxamide
Traditional Name1,4-dihydroxycyclopent-2-ene-1-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1(O)CC(O)C=C1
InChI Identifier
InChI=1S/C6H9NO3/c7-5(9)6(10)2-1-4(8)3-6/h1-2,4,8,10H,3H2,(H2,7,9)
InChI KeyOTFXVMDBYXRDHC-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
Lindackeria dentataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • 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-1.7ALOGPS
logP-1.8ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)12.35ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.06 m³·mol⁻¹ChemAxon
Polarizability13.37 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 Compound14806437  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]