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Showing NP-Card for 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (NP0267485)

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Record Information
Version2.0
Created at2022-09-08 12:16:55 UTC
Updated at2022-09-08 12:16:55 UTC
NP-MRD IDNP0267485
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
Description6-(Hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). Based on a literature review very few articles have been published on 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)


  Mrv1652309082214162D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
    0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
Download

3D MOL for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3736    1.9469    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.5595    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.0167    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.8150   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.2828   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    1.1464   -0.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    2.4792   -0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -1.1374   -0.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5700   -1.4594    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.9323    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.4132    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    2.1636   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.2025   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    0.2392    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.8981   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    3.0463    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -1.4946   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.2912    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -3.0207    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -2.0474    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  6
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)


  Mrv1652309082214162D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
    0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(=NO)C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3/c9-4-5-1-2-7(10)6(3-5)8-11/h1-3,7,9-11H,4H2

> <INCHI_KEY>
WTRMKZGASMSMCW-UHFFFAOYSA-N

> <FORMULA>
C7H9NO3

> <MOLECULAR_WEIGHT>
155.153

> <EXACT_MASS>
155.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.0756598323388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

> <JCHEM_LOGP>
-0.618992462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.116037024494794

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.804998353644942

> <JCHEM_PKA_STRONGEST_BASIC>
1.4345055260767081

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
41.673899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)

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PDB for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)
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SMILES for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)
OCC1=CC(=NO)C(O)C=C1
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INCHI for NP0267485 (6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol)
InChI=1S/C7H9NO3/c9-4-5-1-2-7(10)6(3-5)8-11/h1-3,7,9-11H,4H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H9NO3
Average Mass155.1530 Da
Monoisotopic Mass155.05824 Da
IUPAC Name6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
Traditional Name6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CAS Registry NumberNot Available
SMILES
OCC1=CC(=NO)C(O)C=C1
InChI Identifier
InChI=1S/C7H9NO3/c9-4-5-1-2-7(10)6(3-5)8-11/h1-3,7,9-11H,4H2
InChI KeyWTRMKZGASMSMCW-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassOximes  
Direct ParentKetoximes  
Alternative Parents
Substituents
  • Ketoxime
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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-0.62ChemAxon
pKa (Strongest Acidic)10.8ChemAxon
pKa (Strongest Basic)1.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.67 m³·mol⁻¹ChemAxon
Polarizability15.08 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 Compound139588877  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]