Showing metabocard for Tartronate semialdehyde (MMDBc0029850)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:44:11 UTC
Update Date2022-08-31 17:19:28 UTC
Metabolite IDMMDBc0029850
Metabolite Identification
Common NameTartronate semialdehyde
DescriptionTartronate semialdehyde is an intermediate in ascorbate and aldarate as well as glyoxylate and dicarboxylate metabolism. It is generated from 2-dehydro-3-deoxy-D-glucarate and 5-dehydro-4-deoxy-D-glucarate via the enzyme 2-dehydro-3-deoxyglucarate aldolase [EC:4.1.2.20].
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000556b6aa572d0>


  Mrv0541 02231220562D          

  7  6  0  0  0  0            999 V2000
   18.0476  -13.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -12.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0476  -11.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227  -13.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2850  -12.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -10.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227  -11.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000556b6aa572d0>

HMDB0006938
     RDKit          3D
Tartronate semialdehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.0796    0.4128    1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.2410    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    0.2237   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.4824    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.7345    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.9628   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.3135    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -1.2144    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    0.1480   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    2.1335   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.0657    0.0274 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
M  END
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3D SDF for #<Metabolite:0x0000556b6aa572d0>


  Mrv0541 02231220562D          

  7  6  0  0  0  0            999 V2000
   18.0476  -13.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -12.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0476  -11.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227  -13.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2850  -12.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -10.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227  -11.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029850

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)

> <INCHI_KEY>
QWBAFPFNGRFSFB-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.098472826053765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.2048919813333332

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.672921583739743

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.041917575612961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.499627778811981

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.4006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tartronate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x0000556b6aa572d0>

HMDB0006938
     RDKit          3D
Tartronate semialdehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.0796    0.4128    1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.2410    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    0.2237   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.4824    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.7345    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.9628   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.3135    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -1.2144    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    0.1480   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    2.1335   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.0657    0.0274 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
M  END
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PDB for #<Metabolite:0x0000556b6aa572d0>

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      33.689 -24.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.459 -23.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.689 -21.782   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      32.149 -24.450   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.999 -23.116   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.459 -20.449   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      32.149 -21.782   0.000  0.00  0.00           O+0
CONECT    1    4    2                                                       
CONECT    2    1    5    3                                                  
CONECT    3    2    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
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:0x0000556b6aa572d0>

COMPND    HMDB0006938
HETATM    1  O1  UNL     1      -2.080   0.413   1.254  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.524  -0.241   0.417  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.297   0.224  -0.325  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.091   1.482   0.084  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.777  -0.734   0.027  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.682  -1.963  -0.234  1.00  0.00           O  
HETATM    7  O4  UNL     1       1.938  -0.313   0.664  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.893  -1.214   0.158  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.476   0.148  -1.414  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.131   2.134  -0.659  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.652   0.066   0.027  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    5    9
CONECT    4   10
CONECT    5    6    6    7
CONECT    7   11
END
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SMILES for #<Metabolite:0x0000556b6aa572d0>

OC(C=O)C(O)=O
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INCHI for #<Metabolite:0x0000556b6aa572d0>

InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)
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Synonyms
ValueSource
2-Hydroxy-3-oxopropanoateChEBI
2-Hydroxy-3-oxopropanoic acidGenerator
Tartronic acid semialdehydeGenerator
Hydroxymalonaldehydic acidMeSH, HMDB
Tartronic semialdehydeMeSH, HMDB
Molecular FormulaC3H4O4
Average Mass104.0615
Monoisotopic Mass104.010958616
IUPAC Name2-hydroxy-3-oxopropanoic acid
Traditional Nametartronate semialdehyde
CAS Registry NumberNot Available
SMILES
OC(C=O)C(O)=O
InChI Identifier
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)
InChI KeyQWBAFPFNGRFSFB-UHFFFAOYSA-N