Showing metabocard for tartrate (MMDBc0056324)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:22:49 UTC
Update Date2025-10-07 16:09:44 UTC
Metabolite IDMMDBc0056324
Metabolite Identification
Common Nametartrate
DescriptionTartrate is a dicarboxylic acid and a member of the chemical class of organic acids, specifically known for its role as a metabolite in various biochemical pathways. Its chemical structure features two carboxyl groups (-COOH) attached to a central carbon atom, making it a key player in enzymatic reactions, particularly those involving tartrate-resistant acid phosphatase (TRAP). TRAP is crucial for bone metabolism, as it is involved in osteoclast function and bone resorption processes. In studies, tartrate has been linked to the evaluation of bone phenotypes and osteoclast activity, as evidenced by research assessing serum markers for bone formation and resorption (PMID:41051363 ). Additionally, mutations in the ACP5 gene, which encodes TRAP, lead to conditions such as Spondyloenchondrodysplasia (SPENCD), highlighting the importance of tartrate in signaling pathways related to bone health (PMID:41049574 ). Furthermore, tartrate's role extends to various experimental settings, including its application in buffer systems for enzymatic reactions, such as xylo-oligosaccharide production from bamboo (PMID:41037259 ). Overall, tartrate's multifaceted involvement in biochemical pathways underscores its significance in both chemistry and biology.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007faddd432708>


  Mrv1652306172222222D          

 10  9  0  0  0  0            999 V2000
    1.5395    0.4125    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
    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  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
M  CHG  2   8  -1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007faddd432708>

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3D SDF for #<Metabolite:0x00007faddd432708>

  Mrv1652306172222222D          

 10  9  0  0  0  0            999 V2000
    1.5395    0.4125    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
    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  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
M  CHG  2   8  -1  10  -1
M  END
> <DATABASE_ID>
MMDBc0056324

> <DATABASE_NAME>
MIME

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

> <INCHI_KEY>
FEWJPZIEWOKRBE-UHFFFAOYSA-L

> <FORMULA>
C4H4O6

> <MOLECULAR_WEIGHT>
148.071

> <EXACT_MASS>
148.001885009

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.769776884550007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
tartrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007faddd432708>
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PDB for #<Metabolite:0x00007faddd432708>
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
CONECT    1    2    3    5                                                  
CONECT    2    1    4    6                                                  
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                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007faddd432708>
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SMILES for #<Metabolite:0x00007faddd432708>
OC(C(O)C([O-])=O)C([O-])=O
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INCHI for #<Metabolite:0x00007faddd432708>
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
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Synonyms
ValueSource
2,3-DihydroxysuccinateChEBI
TartrateChEBI
2,3-Dihydroxysuccinic acidGenerator
Tartric acidGenerator
2,3-Dihydroxybutanedioic acidGenerator
Sodium tartrateMeSH
Tartaric acid, ((r*,r*)-(+-))-isomerMeSH
Tartaric acid, monoammonium salt, (R-(r*,r*))-isomerMeSH
(R*,r*)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium saltMeSH
Aluminum tartrateMeSH
Ammonium tartrateMeSH
Potassium tartrateMeSH
Seignette saltMeSH
Sodium ammonium tartrateMeSH
Stannous tartrateMeSH
Tartaric acid, calcium salt, (R-r*,r*)-isomerMeSH
Calcium tartrate tetrahydrateMeSH
Sodium potassium tartrateMeSH
Tartaric acidMeSH
Tartaric acid, (r*,s*)-isomerMeSH
Tartaric acid, (R-(r*,r*))-isomerMeSH
Tartaric acid, (S-(r*,r*))-isomerMeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r*,r*)-(+-)-isomerMeSH
MN(III) tartrateMeSH
Calcium tartrateMeSH
Molecular FormulaC4H4O6
Average Mass148.071
Monoisotopic Mass148.001885009
IUPAC Name2,3-dihydroxybutanedioate
Traditional Nametartrate
CAS Registry NumberNot Available
SMILES
OC(C(O)C([O-])=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
InChI KeyFEWJPZIEWOKRBE-UHFFFAOYSA-L