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
Metabolite 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 is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyruvaldehyde exists in all living species, ranging from bacteria to humans. In humans, pyruvaldehyde is involved in spermidine and spermine biosynthesis. Outside of the human body, Pyruvaldehyde has been detected, but not quantified in, several different foods, such as prairie turnips, chervils, japanese walnuts, corns, and calabash. This could make pyruvaldehyde a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d2493a5ec8>


  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:0x000055d2493a5ec8>

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:0x000055d2493a5ec8>


  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:0x000055d2493a5ec8>

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:0x000055d2493a5ec8>

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:0x000055d2493a5ec8>

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:0x000055d2493a5ec8>

CC(=O)C=O
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INCHI for #<Metabolite:0x000055d2493a5ec8>

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
1-KetopropionaldehydeHMDB
2-Keto propionaldehydeHMDB
2-oxo-PropionaldehydeHMDB
KetopropionaldehydeHMDB
MethylglyoxalHMDB
PropanedioneHMDB
PropanoloneHMDB
Pyroracemic aldehydeHMDB
Aldehyde, pyruvicHMDB
OxopropanalHMDB
Molecular FormulaC3H4O2
Average Mass72.0627
Monoisotopic Mass72.021129372
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