Showing metabocard for 2-dehydro-3-deoxy-D-fuconic acid (MMDBc0055214)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:31 UTC
Update Date2022-08-12 20:09:17 UTC
Metabolite IDMMDBc0055214
Metabolite Identification
Common Name2-dehydro-3-deoxy-D-fuconic acid
Description2-Dehydro-3-deoxy-D-fuconate belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on 2-Dehydro-3-deoxy-D-fuconate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecec0a51f0>


  Mrv1652306172221462D          

 13 12  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  1  0  0  0
M  CHG  1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007fecec0a51f0>

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3D SDF for #<Metabolite:0x00007fecec0a51f0>

  Mrv1652306172221462D          

 13 12  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  1  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
MMDBc0055214

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1

> <INCHI_KEY>
FRIWJYNKZPJVRL-QWWZWVQMSA-M

> <FORMULA>
C6H9O5

> <MOLECULAR_WEIGHT>
161.134

> <EXACT_MASS>
161.04554697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.16244270620155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R)-4,5-dihydroxy-2-oxohexanoate

> <JCHEM_LOGP>
-0.7281212736666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.893889380196693

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0645523555521614

> <JCHEM_PKA_STRONGEST_BASIC>
-3.017945905375046

> <JCHEM_POLAR_SURFACE_AREA>
97.66

> <JCHEM_REFRACTIVITY>
45.6097

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-dehydro-3-deoxy-D-fuconate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecec0a51f0>
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PDB for #<Metabolite:0x00007fecec0a51f0>
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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       4.620   4.207   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       5.954   1.897   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    4    7   12                                             
CONECT    4    2    3    8   13                                             
CONECT    5    2    6    9                                                  
CONECT    6    5   10   11                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fecec0a51f0>
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SMILES for #<Metabolite:0x00007fecec0a51f0>
[H][C@](C)(O)[C@]([H])(O)CC(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fecec0a51f0>
InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1
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Synonyms
ValueSource
2-Dehydro-3-deoxy-D-fuconate anionChEBI
2-Dehydro-3-deoxy-D-fuconate(1-)ChEBI
2-Dehydro-3-deoxy-D-fuconic acid anionGenerator
2-Dehydro-3-deoxy-D-fuconic acid(1-)Generator
2-Dehydro-3-deoxy-D-fuconic acidGenerator
Molecular FormulaC6H9O5
Average Mass161.134
Monoisotopic Mass161.04554697
IUPAC Name(4R,5R)-4,5-dihydroxy-2-oxohexanoate
Traditional Name2-dehydro-3-deoxy-D-fuconate
CAS Registry NumberNot Available
SMILES
[H][C@](C)(O)[C@]([H])(O)CC(=O)C([O-])=O
InChI Identifier
InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1
InChI KeyFRIWJYNKZPJVRL-QWWZWVQMSA-M