Showing metabocard for oxalate (MMDBc0054618)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:21:26 UTC
Update Date2022-08-12 20:09:02 UTC
Metabolite IDMMDBc0054618
Metabolite Identification
Common Nameoxalate
Descriptionoxalate(2-), also known as ox or oxalic acid ion, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. oxalate(2-) is a moderately acidic compound (based on its pKa). A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb63ac320>


  Mrv0541 05041409062D          

  6  5  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  CHG  2   3  -1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007fecb63ac320>

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3D SDF for #<Metabolite:0x00007fecb63ac320>

  Mrv0541 05041409062D          

  6  5  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  CHG  2   3  -1   5  -1
M  END
> <DATABASE_ID>
MMDBc0054618

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2

> <INCHI_KEY>
MUBZPKHOEPUJKR-UHFFFAOYSA-L

> <FORMULA>
C2O4

> <MOLECULAR_WEIGHT>
88.019

> <EXACT_MASS>
87.979658488

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.457797947298436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxalate

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.11022297886122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb63ac320>
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PDB for #<Metabolite:0x00007fecb63ac320>
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007fecb63ac320>
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SMILES for #<Metabolite:0x00007fecb63ac320>
[O-]C(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fecb63ac320>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
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Synonyms
ValueSource
Ethanedioic acid, ion(2-)ChEBI
oxChEBI
OxalateChEBI
OXALATE ionChEBI
Ethanedioate, ion(2-)Generator
Oxalic acidGenerator
OXALic acid ionGenerator
Oxalic acid(2-)Generator
Molecular FormulaC2O4
Average Mass88.019
Monoisotopic Mass87.979658488
IUPAC Nameoxalate
Traditional Nameoxalate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C([O-])=O
InChI Identifier
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
InChI KeyMUBZPKHOEPUJKR-UHFFFAOYSA-L