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Showing metabocard for 2-Bromoacetaldehyde (HMDB0060344)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:55:14 UTC
Update Date2023-02-21 17:29:53 UTC
HMDB IDHMDB0060344
Secondary Accession Numbers
  • HMDB60344
Metabolite Identification
Common Name2-Bromoacetaldehyde
Description2-Bromoacetaldehyde belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom. 2-Bromoacetaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Bromoacetaldehyde exists in all living organisms, ranging from bacteria to humans. These are salts of enols (or of the tautomeric aldehydes or ketones), in which the anionic charge is delocalized over oxygen and carbon, or similar covalent metal derivatives in which the metal is bound to oxygen.
Structure
Data?1677000593
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060344 (2-Bromoacetaldehyde)

Structure #1
  Mrv0541 02241206562D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   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
    2.0625   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
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3D MOL for HMDB0060344 (2-Bromoacetaldehyde)

HMDB0060344
     RDKit          3D
2-Bromoacetaldehyde
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.5172    0.6174   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    0.0994    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -0.2233   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    1.3143    0.2988 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.1425    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.9518    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.7135   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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3D SDF for HMDB0060344 (2-Bromoacetaldehyde)

Structure #1
  Mrv0541 02241206562D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   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
    2.0625   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060344

> <DATABASE_NAME>
hmdb

> <SMILES>
BrCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2

> <INCHI_KEY>
NMPVEAUIHMEAQP-UHFFFAOYSA-N

> <FORMULA>
C2H3BrO

> <MOLECULAR_WEIGHT>
122.949

> <EXACT_MASS>
121.936727365

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.511874319767344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoacetaldehyde

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.340877106

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.526646104558132

> <JCHEM_PKA_STRONGEST_BASIC>
-7.198494099961158

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
19.455000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromoacetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0060344 (2-Bromoacetaldehyde)

HMDB0060344
     RDKit          3D
2-Bromoacetaldehyde
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.5172    0.6174   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    0.0994    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -0.2233   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    1.3143    0.2988 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.1425    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.9518    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.7135   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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PDB for HMDB0060344 (2-Bromoacetaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Br   UNK     0       3.850  -1.334   0.000  0.00  0.00          Br+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0060344 (2-Bromoacetaldehyde)

COMPND    HMDB0060344
HETATM    1  O1  UNL     1      -1.517   0.617  -0.884  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.884   0.099   0.018  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.554  -0.223  -0.073  1.00  0.00           C  
HETATM    4 BR1  UNL     1       1.684   1.314   0.299  1.00  0.00          BR  
HETATM    5  H1  UNL     1      -1.469  -0.143   0.912  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.785  -0.952   0.739  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.847  -0.713  -1.012  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4    6    7
END
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SMILES for HMDB0060344 (2-Bromoacetaldehyde)

BrCC=O
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INCHI for HMDB0060344 (2-Bromoacetaldehyde)

InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Bromoacetaldehyde, 2-(14)C-labeledHMDB
BromoacetaldehydeMeSH
Chemical FormulaC2H3BrO
Average Molecular Weight122.949
Monoisotopic Molecular Weight121.936727365
IUPAC Name2-bromoacetaldehyde
Traditional Namebromoacetaldehyde
CAS Registry NumberNot Available
SMILES
BrCC=O
InChI Identifier
InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2
InChI KeyNMPVEAUIHMEAQP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganobromides
Sub ClassNot Available
Direct ParentOrganobromides
Alternative Parents
Substituents
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Carbonyl group
  • Alkyl halide
  • Alkyl bromide
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14870
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound105131
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM00636
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Only showing the first 10 proteins. There are 19 proteins in total.

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Enzymes

Enzyme Details
1. Glutathione S-transferase Mu 2
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM2
Uniprot ID:
P28161
Molecular weight:
25744.395
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
2. Glutathione S-transferase Mu 1
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM1
Uniprot ID:
P09488
Molecular weight:
25711.555
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
3. Glutathione S-transferase kappa 1
General function:
Involved in protein disulfide oxidoreductase activity
Specific function:
Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:
GSTK1
Uniprot ID:
Q9Y2Q3
Molecular weight:
31565.605
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
4. Microsomal glutathione S-transferase 3
General function:
Involved in glutathione transferase activity
Specific function:
Also functions as a glutathione peroxidase.
Gene Name:
MGST3
Uniprot ID:
O14880
Molecular weight:
16516.185
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
5. Glutathione S-transferase Mu 3
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:
GSTM3
Uniprot ID:
P21266
Molecular weight:
26559.32
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
6. Glutathione S-transferase A1
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTA1
Uniprot ID:
P08263
Molecular weight:
25630.785
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
7. Microsomal glutathione S-transferase 1
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:
MGST1
Uniprot ID:
P10620
Molecular weight:
17598.45
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
8. Glutathione S-transferase Mu 4
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:
GSTM4
Uniprot ID:
Q03013
Molecular weight:
25561.095
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
9. Glutathione S-transferase Mu 5
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM5
Uniprot ID:
P46439
Molecular weight:
25674.455
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
10. Microsomal glutathione S-transferase 2
General function:
Involved in enzyme activator activity
Specific function:
Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:
MGST2
Uniprot ID:
Q99735
Molecular weight:
16620.4
Reactions
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters