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Showing NP-Card for (3z)-3,4-dibromobut-3-en-2-one (NP0247405)

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Record Information
Version2.0
Created at2022-09-07 09:15:09 UTC
Updated at2022-09-07 09:15:09 UTC
NP-MRD IDNP0247405
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z)-3,4-dibromobut-3-en-2-one
DescriptionSCHEMBL2465533 belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. (3z)-3,4-dibromobut-3-en-2-one is found in Asparagopsis taxiformis. Based on a literature review very few articles have been published on SCHEMBL2465533.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)


  Mrv1652309072211152D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   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
    1.2375   -0.7145    0.0000 Br  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
   -0.4125   -0.7145    0.0000 Br  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  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)

     RDKit          3D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.4804   -0.2566   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.6513    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    1.6020    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.4436    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    1.6047    1.4401 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.5524   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -0.8251   -0.2686 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.3095   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    0.0184   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.1780   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -1.1983   -0.8317 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  0
  4  6  2  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  6 11  1  0
M  END
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3D SDF for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)


  Mrv1652309072211152D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   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
    1.2375   -0.7145    0.0000 Br  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
   -0.4125   -0.7145    0.0000 Br  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  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C(\Br)=C\Br

> <INCHI_IDENTIFIER>
InChI=1S/C4H4Br2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2-

> <INCHI_KEY>
FHRKNQJXHSDMGJ-RQOWECAXSA-N

> <FORMULA>
C4H4Br2O

> <MOLECULAR_WEIGHT>
227.883

> <EXACT_MASS>
225.862891

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
13.72000360499263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3,4-dibromobut-3-en-2-one

> <JCHEM_LOGP>
1.8981385569999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.771555157309287

> <JCHEM_PKA_STRONGEST_BASIC>
-6.708217035851272

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.071400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3,4-dibromobut-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)

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PDB for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       2.310  -1.334   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)
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SMILES for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)
CC(=O)C(\Br)=C\Br
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INCHI for NP0247405 ((3z)-3,4-dibromobut-3-en-2-one)
InChI=1S/C4H4Br2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2-
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H4Br2O
Average Mass227.8830 Da
Monoisotopic Mass225.86289 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)C(\Br)=C\Br
InChI Identifier
InChI=1S/C4H4Br2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2-
InChI KeyFHRKNQJXHSDMGJ-RQOWECAXSA-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
Asparagopsis taxiformisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-branched alpha,beta-unsaturated ketones  
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Alpha-haloketone
    • 

  • Vinylogous halide
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Bromoalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl bromide
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57497147  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57582990  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]