Showing metabocard for Malonic semialdehyde (MMDBc0029702)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:38:09 UTC
Update Date2024-04-30 19:40:53 UTC
Metabolite IDMMDBc0029702
Metabolite Identification
Common NameMalonic semialdehyde
DescriptionMalonic semialdehyde is formed in the alternative pathway of propionate metabolism and in the catabolism of beta-alanine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb72c978e0>


  Mrv0541 02241201192D          

  6  5  0  0  0  0            999 V2000
   -0.1207   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.3448    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  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb72c978e0>

HMDB0011111
     RDKit          3D
Malonic semialdehyde
 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.1683   -0.1945    0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.3519   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.3690   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -0.1505    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.8329    1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.7837    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3305   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.0531   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.4729   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.6068   -0.1916 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
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  6 10  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb72c978e0>


  Mrv0541 02241201192D          

  6  5  0  0  0  0            999 V2000
   -0.1207   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.3448    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  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029702

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)

> <INCHI_KEY>
OAKURXIZZOAYBC-UHFFFAOYSA-N

> <FORMULA>
C3H4O3

> <MOLECULAR_WEIGHT>
88.0621

> <EXACT_MASS>
88.016043994

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.274262978216537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.48973352066666664

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.702401134335275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7620503977209387

> <JCHEM_PKA_STRONGEST_BASIC>
-7.174413486324497

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
18.062400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb72c978e0>

HMDB0011111
     RDKit          3D
Malonic semialdehyde
 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.1683   -0.1945    0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.3519   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.3690   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -0.1505    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.8329    1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.7837    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3305   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.0531   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.4729   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.6068   -0.1916 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
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  6 10  1  0
M  END
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PDB for #<Metabolite:0x00007fdb72c978e0>

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  C   UNK     0      -0.225  -0.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.113   0.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.558   0.129   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.446  -0.644   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.113   1.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.890  -0.644   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007fdb72c978e0>

COMPND    HMDB0011111
HETATM    1  O1  UNL     1      -2.168  -0.195   0.842  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.478   0.352  -0.015  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.289  -0.369  -0.499  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.816  -0.151   0.483  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.827  -0.833   1.514  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.799   0.784   0.249  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.792   1.330  -0.360  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.089  -0.053  -1.480  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.483  -1.473  -0.543  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.680   0.607  -0.192  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4    5    5    6
CONECT    6   10
END
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SMILES for #<Metabolite:0x00007fdb72c978e0>

OC(=O)CC=O
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INCHI for #<Metabolite:0x00007fdb72c978e0>

InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
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Synonyms
ValueSource
Malonate semialdehydeKegg
Malonic acid semialdehydeGenerator
Formylacetic acidChEBI
FormylacetateGenerator
3-OxopropanoateHMDB
3-Oxopropanoic acidHMDB
3-Oxopropionic acidHMDB
Formyl acetateHMDB
Formyl acetic acidHMDB
Malonaldehydic acidHMDB
Malonic semialdehyde sodium saltMeSH, HMDB
Molecular FormulaC3H4O3
Average Mass88.0621
Monoisotopic Mass88.016043994
IUPAC Name3-oxopropanoic acid
Traditional Name3-oxopropanoic acid
CAS Registry Number926-61-4
SMILES
OC(=O)CC=O
InChI Identifier
InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
InChI KeyOAKURXIZZOAYBC-UHFFFAOYSA-N