Showing metabocard for 2-hydroxy-3-oxoadipate (MMDBc0055234)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:57 UTC
Update Date2022-08-12 20:09:17 UTC
Metabolite IDMMDBc0055234
Metabolite Identification
Common Name2-hydroxy-3-oxoadipate
Description2-hydroxy-3-oxoadipate(2-) 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 a significant number of articles have been published on 2-hydroxy-3-oxoadipate(2-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecec022340>


  Mrv1652306172221462D          

 12 11  0  0  0  0            999 V2000
    3.1895    1.8414    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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  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
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  5  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  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
M  CHG  2   9  -1  12  -1
M  END
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3D MOL for #<Metabolite:0x00007fecec022340>

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3D SDF for #<Metabolite:0x00007fecec022340>

  Mrv1652306172221462D          

 12 11  0  0  0  0            999 V2000
    3.1895    1.8414    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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  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
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  5  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  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
M  CHG  2   9  -1  12  -1
M  END
> <DATABASE_ID>
MMDBc0055234

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2

> <INCHI_KEY>
DVIFFQAOYQDXGL-UHFFFAOYSA-L

> <FORMULA>
C6H6O6

> <MOLECULAR_WEIGHT>
174.109

> <EXACT_MASS>
174.017535073

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.055860934872332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-oxohexanedioate

> <JCHEM_LOGP>
-0.8917874593333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.929322570148647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.022956713014129

> <JCHEM_PKA_STRONGEST_BASIC>
-4.562429706456464

> <JCHEM_POLAR_SURFACE_AREA>
117.56

> <JCHEM_REFRACTIVITY>
56.4446

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxoadipate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecec022340>
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PDB for #<Metabolite:0x00007fecec022340>
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       5.954   3.437   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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   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       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    8    9                                                  
CONECT    5    3    6   10                                                  
CONECT    6    5   11   12                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007fecec022340>
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SMILES for #<Metabolite:0x00007fecec022340>
OC(C([O-])=O)C(=O)CCC([O-])=O
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INCHI for #<Metabolite:0x00007fecec022340>
InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2
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Synonyms
ValueSource
2-Hydroxy-3-oxoadipateChEBI
2-Hydroxy-3-oxoadipate dianionChEBI
2-Hydroxy-3-oxoadipic acidGenerator
2-Hydroxy-3-oxoadipic acid dianionGenerator
2-Hydroxy-3-oxoadipic acid(2-)Generator
Molecular FormulaC6H6O6
Average Mass174.109
Monoisotopic Mass174.017535073
IUPAC Name2-hydroxy-3-oxohexanedioate
Traditional Name2-hydroxy-3-oxoadipate
CAS Registry NumberNot Available
SMILES
OC(C([O-])=O)C(=O)CCC([O-])=O
InChI Identifier
InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2
InChI KeyDVIFFQAOYQDXGL-UHFFFAOYSA-L