Showing metabocard for glyoxylate (MMDBc0054498)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:15:44 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054498
Metabolite Identification
Common Nameglyoxylate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecda7450f8>


  Mrv0541 02241222522D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  1   4  -1
M  END
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3D MOL for #<Metabolite:0x00007fecda7450f8>

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3D SDF for #<Metabolite:0x00007fecda7450f8>

  Mrv0541 02241222522D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
MMDBc0054498

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1

> <INCHI_KEY>
HHLFWLYXYJOTON-UHFFFAOYSA-M

> <FORMULA>
C2HO3

> <MOLECULAR_WEIGHT>
73.0275

> <EXACT_MASS>
72.992568898

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.97599411814973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxoacetate

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.13367503833333333

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.605312628420254

> <JCHEM_PKA_STRONGEST_BASIC>
-9.240766856996258

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
24.3371

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyoxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecda7450f8>
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PDB for #<Metabolite:0x00007fecda7450f8>
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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007fecda7450f8>
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SMILES for #<Metabolite:0x00007fecda7450f8>
[O-]C(=O)C=O
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INCHI for #<Metabolite:0x00007fecda7450f8>
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1
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Synonyms
ValueSource
GlyoxylatChEBI
Glyoxylic acidGenerator
Glyoxylic acid, sodium saltMeSH
Glyoxylic acid, sodium salt, 2-(14)C-labeledMeSH
Glyoxylic acid, 14c2-labeledMeSH
Glyoxylic acid, calcium saltMeSH
Glyoxylic acid, sodium salt, 14C-labeledMeSH
Glyoxylic acid, 2-(14)C-labeledMeSH
Glyoxalic acidMeSH
Molecular FormulaC2HO3
Average Mass73.0275
Monoisotopic Mass72.992568898
IUPAC Name2-oxoacetate
Traditional Nameglyoxylate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C=O
InChI Identifier
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1
InChI KeyHHLFWLYXYJOTON-UHFFFAOYSA-M