Showing metabocard for (2R,3S)-tartrate (MMDBc0054814)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:35:27 UTC
Update Date2025-10-07 16:08:42 UTC
Metabolite IDMMDBc0054814
Metabolite Identification
Common Name(2R,3S)-tartrate
Description(2R,3S)-tartrate is a member of the class of organic compounds known as tartrates. There is limited literature available on this metabolite, indicating that it has not been extensively studied in biomedical research.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fadd42d0918>


  Mrv1652306172221352D          

 12 11  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   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  2  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2 12  1  6  0  0  0
M  CHG  2   8  -1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007fadd42d0918>

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3D SDF for #<Metabolite:0x00007fadd42d0918>

  Mrv1652306172221352D          

 12 11  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   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  2  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2 12  1  6  0  0  0
M  CHG  2   8  -1  10  -1
M  END
> <DATABASE_ID>
MMDBc0054814

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+

> <INCHI_KEY>
FEWJPZIEWOKRBE-XIXRPRMCSA-L

> <FORMULA>
C4H4O6

> <MOLECULAR_WEIGHT>
148.071

> <EXACT_MASS>
148.001885009

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.82104910248338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxybutanedioate

> <JCHEM_LOGP>
-1.8287998886666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
120.72000000000001

> <JCHEM_REFRACTIVITY>
47.88759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
meso-tartrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fadd42d0918>
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PDB for #<Metabolite:0x00007fadd42d0918>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O-1
HETATM   11  H   UNK     0       2.874  -0.770   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       1.540   1.540   0.000  0.00  0.00           H+0
CONECT    1    2    3    5   11                                             
CONECT    2    1    4    6   12                                             
CONECT    3    1    7    8                                                  
CONECT    4    2    9   10                                                  
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    1                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007fadd42d0918>
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SMILES for #<Metabolite:0x00007fadd42d0918>
[H][C@](O)(C([O-])=O)[C@]([H])(O)C([O-])=O
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INCHI for #<Metabolite:0x00007fadd42d0918>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+
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Synonyms
ValueSource
(2R,3S)-2,3-DihydroxysuccinateChEBI
(2R,3S)-TartrateChEBI
ErythrarateChEBI
(2R,3S)-2,3-Dihydroxysuccinic acidGenerator
(2R,3S)-Tartric acidGenerator
Erythraric acidGenerator
Meso-tartric acidGenerator
Molecular FormulaC4H4O6
Average Mass148.071
Monoisotopic Mass148.001885009
IUPAC Name(2R,3S)-2,3-dihydroxybutanedioate
Traditional Namemeso-tartrate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(C([O-])=O)[C@]([H])(O)C([O-])=O
InChI Identifier
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+
InChI KeyFEWJPZIEWOKRBE-XIXRPRMCSA-L