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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:51 UTC
Update Date2022-08-31 18:27:18 UTC
Metabolite IDMMDBc0031993
Metabolite Identification
Common Name2-Methyl-3-oxopropanoic acid
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a56ef8348>


  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:0x00007f5a56ef8348>

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:0x00007f5a56ef8348>


  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:0x00007f5a56ef8348>

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:0x00007f5a56ef8348>

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:0x00007f5a56ef8348>

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:0x00007f5a56ef8348>

CC(C=O)C(O)=O
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INCHI for #<Metabolite:0x00007f5a56ef8348>

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