Showing metabocard for 2-dehydro-3-deoxy-L-arabinonate (MMDBc0055215)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:33 UTC
Update Date2022-08-12 20:09:17 UTC
Metabolite IDMMDBc0055215
Metabolite Identification
Common Name2-dehydro-3-deoxy-L-arabinonate
Description2-Dehydro-3-deoxy-L-arabinonate 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-3-deoxy-L-arabinonate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4af3d87d0>


  Mrv1652306172221462D          

 11 10  0  0  1  0            999 V2000
    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  0  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
    1.7605    1.8414    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
    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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  1  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  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:0x00007fa4af3d87d0>

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3D SDF for #<Metabolite:0x00007fa4af3d87d0>

  Mrv1652306172221462D          

 11 10  0  0  1  0            999 V2000
    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  0  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
    1.7605    1.8414    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
    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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  1  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
  3 11  1  1  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055215

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1

> <INCHI_KEY>
UQIGQRSJIKIPKZ-GSVOUGTGSA-M

> <FORMULA>
C5H7O5

> <MOLECULAR_WEIGHT>
147.107

> <EXACT_MASS>
147.029896905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.42321818762325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.1446962983333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.12213716943176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9063050280407245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9433681969036742

> <JCHEM_POLAR_SURFACE_AREA>
97.66

> <JCHEM_REFRACTIVITY>
41.1909

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-dehydro-3-deoxy-L-pentonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4af3d87d0>
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PDB for #<Metabolite:0x00007fa4af3d87d0>
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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       5.954   1.897   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    3    6                                                       
CONECT    3    1    2    7   11                                             
CONECT    4    1    5    8                                                  
CONECT    5    4    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
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:0x00007fa4af3d87d0>
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SMILES for #<Metabolite:0x00007fa4af3d87d0>
[H][C@](O)(CO)CC(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fa4af3d87d0>
InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1
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Synonyms
ValueSource
2-Dehydro-3-deoxy-L-arabinonic acidGenerator
Molecular FormulaC5H7O5
Average Mass147.107
Monoisotopic Mass147.029896905
IUPAC Name(4R)-4,5-dihydroxy-2-oxopentanoate
Traditional Name2-dehydro-3-deoxy-L-pentonate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)CC(=O)C([O-])=O
InChI Identifier
InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1
InChI KeyUQIGQRSJIKIPKZ-GSVOUGTGSA-M