Showing metabocard for 2-dehydro-D-erythronate (MMDBc0055218)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:36 UTC
Update Date2022-08-12 20:09:17 UTC
Metabolite IDMMDBc0055218
Metabolite Identification
Common Name2-dehydro-D-erythronate
Description2-dehydro-D-erythronate, also known as 2-dehydro-D-threonic acid, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review very few articles have been published on 2-dehydro-D-erythronate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71fbfca8>


  Mrv1652306172221462D          

 10  9  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  0  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  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  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
  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
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
  2 10  1  1  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb71fbfca8>

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3D SDF for #<Metabolite:0x00007fdb71fbfca8>

  Mrv1652306172221462D          

 10  9  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  0  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  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  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
  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
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
  2 10  1  1  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0055218

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1

> <INCHI_KEY>
CODPBKJMVNZFKR-UWTATZPHSA-M

> <FORMULA>
C4H5O5

> <MOLECULAR_WEIGHT>
133.08

> <EXACT_MASS>
133.014246841

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.448339163524013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,4-dihydroxy-2-oxobutanoate

> <JCHEM_LOGP>
-1.229519817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.75318425475426

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6131477480957015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.01638946084174

> <JCHEM_POLAR_SURFACE_AREA>
97.66000000000001

> <JCHEM_REFRACTIVITY>
36.5666

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3,4-dihydroxy-2-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb71fbfca8>
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PDB for #<Metabolite:0x00007fdb71fbfca8>
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       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       2.310   2.874   0.000  0.00  0.00           H+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6   10                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    8    9                                                  
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007fdb71fbfca8>
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SMILES for #<Metabolite:0x00007fdb71fbfca8>
[H][C@@](O)(CO)C(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fdb71fbfca8>
InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1
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Synonyms
ValueSource
2-Dehydro-D-threonateChEBI
2-Dehydro-D-threonic acidGenerator
2-Dehydro-D-erythronic acidGenerator
Molecular FormulaC4H5O5
Average Mass133.08
Monoisotopic Mass133.014246841
IUPAC Name(3R)-3,4-dihydroxy-2-oxobutanoate
Traditional Name(3R)-3,4-dihydroxy-2-oxobutanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)C(=O)C([O-])=O
InChI Identifier
InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1
InChI KeyCODPBKJMVNZFKR-UWTATZPHSA-M