Showing metabocard for D-threonate (MMDBc0054441)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:12:28 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054441
Metabolite Identification
Common NameD-threonate
DescriptionD-threonate, also known as threonic acid ion, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. D-threonate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecfcdeb4d0>


  Mrv0541 05041411592D          

 11 10  0  0  1  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  1  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fecfcdeb4d0>

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3D SDF for #<Metabolite:0x00007fecfcdeb4d0>

  Mrv0541 05041411592D          

 11 10  0  0  1  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  1  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0054441

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CO)[C@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1

> <INCHI_KEY>
JPIJQSOTBSSVTP-GBXIJSLDSA-M

> <FORMULA>
C4H7O5

> <MOLECULAR_WEIGHT>
135.0954

> <EXACT_MASS>
135.029348334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.179319994693913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2,3,4-trihydroxybutanoate

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.149074426666667

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025178139889814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938

> <JCHEM_POLAR_SURFACE_AREA>
100.82

> <JCHEM_REFRACTIVITY>
37.183099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-threonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecfcdeb4d0>
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PDB for #<Metabolite:0x00007fecfcdeb4d0>
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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6   10                                             
CONECT    3    2    4    7   11                                             
CONECT    4    3    8    9                                                  
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007fecfcdeb4d0>
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SMILES for #<Metabolite:0x00007fecfcdeb4d0>
[H][C@@](O)(CO)[C@]([H])(O)C([O-])=O
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INCHI for #<Metabolite:0x00007fecfcdeb4d0>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1
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Synonyms
ValueSource
THREONATE ionChEBI
THREONic acid ionGenerator
D-Threonic acidGenerator
Molecular FormulaC4H7O5
Average Mass135.0954
Monoisotopic Mass135.029348334
IUPAC Name(2S,3R)-2,3,4-trihydroxybutanoate
Traditional NameD-threonate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@]([H])(O)C([O-])=O
InChI Identifier
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1
InChI KeyJPIJQSOTBSSVTP-GBXIJSLDSA-M