Showing metabocard for glyoxal (MMDBc0054497)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:15:43 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054497
Metabolite Identification
Common Nameglyoxal
Descriptionglyoxal, also known as 1,2-ethanedione or ethanedial, belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. Based on a literature review a significant number of articles have been published on glyoxal.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be1d63470>


  Mrv0541 02241221452D          

  4  3  0  0  0  0            999 V2000
    0.1105    0.4125    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be1d63470>

HMDB0303107
     RDKit          3D
Glyoxal
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.1520    0.1929   -1.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.1112   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.1086    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.1923    1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.5283    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    0.5304   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be1d63470>


  Mrv0541 02241221452D          

  4  3  0  0  0  0            999 V2000
    0.1105    0.4125    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054497

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O2/c3-1-2-4/h1-2H

> <INCHI_KEY>
LEQAOMBKQFMDFZ-UHFFFAOYSA-N

> <FORMULA>
C2H2O2

> <MOLECULAR_WEIGHT>
58.0361

> <EXACT_MASS>
58.005479308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.502912633244565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxaldehyde

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.003598507333333334

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.771710838961624

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
12.561399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyoxal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be1d63470>

HMDB0303107
     RDKit          3D
Glyoxal
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.1520    0.1929   -1.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.1112   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.1086    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.1923    1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.5283    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    0.5304   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
M  END
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PDB for #<Metabolite:0x0000560be1d63470>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x0000560be1d63470>

COMPND    HMDB0303107
HETATM    1  O1  UNL     1      -1.152   0.193  -1.263  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.707  -0.111  -0.135  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.693   0.109   0.133  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.160  -0.192   1.266  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.309  -0.528   0.650  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.316   0.530  -0.651  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4    4    6
END
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SMILES for #<Metabolite:0x0000560be1d63470>

O=CC=O
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INCHI for #<Metabolite:0x0000560be1d63470>

InChI=1S/C2H2O2/c3-1-2-4/h1-2H
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Synonyms
ValueSource
1,2-EthanedioneChEBI
BiformalChEBI
BiformylChEBI
DiformalChEBI
DiformylChEBI
Ethane-1,2-dialChEBI
EthanedialChEBI
Glyoxal aldehydeChEBI
GlyoxylaldehydeChEBI
OxalChEBI
OxalaldehydeChEBI
EthanedioneMeSH
Molecular FormulaC2H2O2
Average Mass58.0361
Monoisotopic Mass58.005479308
IUPAC Nameoxaldehyde
Traditional Nameglyoxal
CAS Registry NumberNot Available
SMILES
O=CC=O
InChI Identifier
InChI=1S/C2H2O2/c3-1-2-4/h1-2H
InChI KeyLEQAOMBKQFMDFZ-UHFFFAOYSA-N