Showing metabocard for 2-Methyl-3-oxopropanoic acid (MMDBc0031993)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:51 UTC
Update Date2025-11-05 17:13:01 UTC
Metabolite IDMMDBc0031993
Metabolite Identification
Common Name2-Methyl-3-oxopropanoic acid
Description2-Methyl-3-oxopropanoic acid is a ketone and carboxylic acid. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9a8f8c7068>


  Mrv0541 02231218582D          

  7  6  0  0  0  0            999 V2000
    0.1025   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.1785    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9a8f8c7068>

HMDB0001172
     RDKit          3D
2-Methyl-3-oxopropanoic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2028   -0.6755   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.4522   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.1343    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3384    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.0198   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.4524   -1.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.9453   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -1.6591   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.6415    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.5561   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    1.1804   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.4848    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.5451    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  7 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9a8f8c7068>


  Mrv0541 02231218582D          

  7  6  0  0  0  0            999 V2000
    0.1025   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.1785    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031993

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)

> <INCHI_KEY>
VOKUMXABRRXHAR-UHFFFAOYSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.154549517532566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.05325275766666666

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.24521673888885

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.983843966096281

> <JCHEM_PKA_STRONGEST_BASIC>
-7.233962384073211

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.636900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylmalonate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9a8f8c7068>

HMDB0001172
     RDKit          3D
2-Methyl-3-oxopropanoic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2028   -0.6755   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.4522   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.1343    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3384    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.0198   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.4524   -1.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.9453   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -1.6591   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.6415    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.5561   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    1.1804   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.4848    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.5451    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  7 13  1  0
M  END
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PDB for #<Metabolite:0x00007f9a8f8c7068>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.191  -0.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.141   0.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.524   0.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.191  -1.871   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.480  -0.333   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.141   1.984   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.863  -0.333   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f9a8f8c7068>

COMPND    HMDB0001172
HETATM    1  C1  UNL     1       1.203  -0.676  -0.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.214   0.452  -0.289  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.096   1.134   1.010  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.079   2.338   1.154  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.058  -0.020  -0.867  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.420   0.452  -1.975  1.00  0.00           O  
HETATM    7  O3  UNL     1      -1.880  -0.945  -0.276  1.00  0.00           O  
HETATM    8  H1  UNL     1       0.765  -1.659  -0.314  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.527  -0.642   0.977  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.121  -0.556  -0.696  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.708   1.180  -0.962  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.345   0.485   1.839  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.659  -1.545   0.484  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    5   11
CONECT    3    4    4   12
CONECT    5    6    6    7
CONECT    7   13
END
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SMILES for #<Metabolite:0x00007f9a8f8c7068>

CC(C=O)C(O)=O
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INCHI for #<Metabolite:0x00007f9a8f8c7068>

InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
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Synonyms
ValueSource
2-Methyl-3-oxopropanoateChEBI
3-oxo-2-MethylpropanoateChEBI
Methylmalonate semialdehydeChEBI
3-oxo-2-Methylpropanoic acidGenerator
Methylmalonic acid semialdehydeGenerator
CH3-Malonate-semialdehydeHMDB
Methylmalonate-semialdehydeHMDB
2-Methyl-3-oxo-propanoateHMDB
2-Methyl-3-oxopropanoic acidGenerator
Molecular FormulaC4H6O3
Average Mass102.0886
Monoisotopic Mass102.031694058
IUPAC Name2-methyl-3-oxopropanoic acid
Traditional Namemethylmalonate semialdehyde
CAS Registry NumberNot Available
SMILES
CC(C=O)C(O)=O
InChI Identifier
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
InChI KeyVOKUMXABRRXHAR-UHFFFAOYSA-N