Showing metabocard for BPG (MMDBc0018158)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:24:29 UTC
Update Date2022-08-31 06:43:31 UTC
MiMeDB IDMMDBc0018158
Metabolite Identification
Common NameBPG
DescriptionPyruvaldehyde, also known as 2-oxopropanal or 1,2-propanedione, belongs to the class of organic compounds known as alpha ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Pyruvaldehyde exists in all living species, ranging from bacteria to plants to humans. In humans, pyruvaldehyde is involved in the spermidine and spermine biosynthesis pathway. Pyruvaldehyde is a sweet, acidic, and brown tasting compound. Pyruvaldehyde is found, on average, in the highest concentration within beer. Pyruvaldehyde has also been detected, but not quantified in, several different foods, such as cloves (Syzygium aromaticum), oriental wheats (Triticum turanicum), common verbenas (Verbena officinalis), flaxseeds (Linum usitatissimum), and prairie turnips (Pediomelum esculentum). This could make pyruvaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pyruvaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000564abfad5768>


  Mrv1652305112022002D          

  5  4  0  0  0  0            999 V2000
   -2.0199    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    2.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000564abfad5768>

HMDB0001167
     RDKit          3D
Pyruvaldehyde
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1067   -0.2215   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.5803   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    1.8271   -0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -0.0634    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -1.3196    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.0794    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.3048    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -0.0599   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.4824    0.0237 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
M  END
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3D SDF for #<Metabolite:0x0000564abfad5768>


  Mrv1652305112022002D          

  5  4  0  0  0  0            999 V2000
   -2.0199    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    2.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018158

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

> <INCHI_KEY>
AIJULSRZWUXGPQ-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.0627

> <EXACT_MASS>
72.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.421644584802687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanal

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.19595048433333334

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.38193786809808

> <JCHEM_PKA_STRONGEST_BASIC>
-8.021418549550578

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.0511

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylglyoxal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000564abfad5768>

HMDB0001167
     RDKit          3D
Pyruvaldehyde
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1067   -0.2215   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.5803   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    1.8271   -0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -0.0634    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -1.3196    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.0794    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.3048    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -0.0599   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.4824    0.0237 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
M  END
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PDB for #<Metabolite:0x0000564abfad5768>

HEADER    PROTEIN                                 11-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-20         0                                  
HETATM    1  C   UNK     0      -3.770   2.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.104   1.896   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.770   4.206   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.437   1.896   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.103   2.666   0.000  0.00  0.00           O+0
CONECT    1    2    4    3                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x0000564abfad5768>

COMPND    HMDB0001167
HETATM    1  C1  UNL     1      -1.107  -0.221  -0.015  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.125   0.580  -0.055  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.052   1.827  -0.180  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.423  -0.063   0.048  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.471  -1.320   0.173  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.726   0.079   0.855  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.902  -1.305   0.104  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.694  -0.060  -0.955  1.00  0.00           H  
HETATM    9  H4  UNL     1       2.358   0.482   0.024  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5    5    9
END
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SMILES for #<Metabolite:0x0000564abfad5768>

CC(=O)C=O
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INCHI for #<Metabolite:0x0000564abfad5768>

InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
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Synonyms
ValueSource
1,2-PropanedioneChEBI
2-KetopropionaldehydeChEBI
2-OxopropanalChEBI
2-OxopropionaldehydeChEBI
AcetylformaldehydeChEBI
AcetylformylChEBI
alpha-KetopropionaldehydeChEBI
CH3COCHOChEBI
Pyruvic aldehydeChEBI
a-KetopropionaldehydeGenerator
Α-ketopropionaldehydeGenerator
Aldehyde, pyruvicMeSH
OxopropanalMeSH
1-KetopropionaldehydeHMDB
2-keto PropionaldehydeHMDB
2-oxo-PropionaldehydeHMDB
KetopropionaldehydeHMDB
MethylglyoxalHMDB
PropanedioneHMDB
PropanoloneHMDB
Pyroracemic aldehydeHMDB
Chemical FormulaC3H4O2
Average Molecular Weight72.0627
Monoisotopic Molecular Weight72.021129372
IUPAC Name2-oxopropanal
Traditional Namemethylglyoxal
CAS Registry NumberNot Available
SMILES
CC(=O)C=O
InChI Identifier
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
InChI KeyAIJULSRZWUXGPQ-UHFFFAOYSA-N