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Showing NP-Card for Benzeneboronic acid (NP0084585)

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Record Information
Version2.0
Created at2022-04-29 05:17:09 UTC
Updated at2022-04-29 05:17:09 UTC
NP-MRD IDNP0084585
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenzeneboronic acid
Description Benzeneboronic acid is found in Vaccinium macrocarpon .
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084585 (Benzeneboronic acid)


  Mrv0541 02231215442D          

  9  9  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 B   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
    0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for NP0084585 (Benzeneboronic acid)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7717    0.2072    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    0.3653   -0.2367 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -0.1868   -1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.1489   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.0806    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    0.8829    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.2360    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -1.1600   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.9807   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.6339    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.2063   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.9845    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.6218    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -0.3867    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.0413   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -1.7274   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for NP0084585 (Benzeneboronic acid)


  Mrv0541 02231215442D          

  9  9  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 B   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
    0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OB(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H

> <INCHI_KEY>
HXITXNWTGFUOAU-UHFFFAOYSA-N

> <FORMULA>
C6H7BO2

> <MOLECULAR_WEIGHT>
121.93

> <EXACT_MASS>
122.053909934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.839320755579019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylboronic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.6398000000000006

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.052441470978314

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.759041423051073

> <JCHEM_PKA_STRONGEST_BASIC>
-5.396924761454035

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.6035

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl boronic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0084585 (Benzeneboronic acid)

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PDB for NP0084585 (Benzeneboronic acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  B   UNK     0       1.334   3.850   0.000  0.00  0.00           B+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0084585 (Benzeneboronic acid)
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SMILES for NP0084585 (Benzeneboronic acid)
OB(O)C1=CC=CC=C1
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INCHI for NP0084585 (Benzeneboronic acid)
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
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Synonyms
ValueSource
Benzeneboronic acidChEBI
Dihydroxy(phenyl)boraneChEBI
PHENYL boronIC ACIDChEBI
PhenyldihydroxyboraneChEBI
BenzeneboronateGenerator
PHENYL boronateGenerator
PhenylboronateGenerator
Chemical FormulaC6H7BO2
Average Mass121.9300 Da
Monoisotopic Mass122.05391 Da
IUPAC Namephenylboronic acid
Traditional Namephenyl boronic acid
CAS Registry NumberNot Available
SMILES
OB(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
InChI KeyHXITXNWTGFUOAU-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
Vaccinium macrocarponPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Boronic acid
    • 

  • Boronic acid derivative
    • 

  • Organic metalloid salt
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organoboron compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP0.53ALOGPS
logP1.64ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)8.76ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.6 m³·mol⁻¹ChemAxon
Polarizability12.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB01795  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16200  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenylboronic acid  
METLIN IDNot Available
PubChem Compound66827  
PDB IDNot Available
ChEBI ID44923  
Good Scents IDNot Available
References
General ReferencesNot Available