Showing metabocard for 3D-3,5/4-trihydroxycyclohexane-1,2-dione (MMDBc0054255)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:01:51 UTC
Update Date2022-09-01 02:28:04 UTC
Metabolite IDMMDBc0054255
Metabolite Identification
Common Name3D-3,5/4-trihydroxycyclohexane-1,2-dione
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fe2bf4b4318>

 
  Mrv1533006041518592D          
 
 11 11  0  0  1  0            999 V2000
   15.5186  -13.1762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2297  -13.5945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5186  -12.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657  -13.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408  -13.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2297  -14.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2297  -11.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657  -11.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408  -12.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937  -13.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2297  -11.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fe2bf4b4318>

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3D SDF for #<Metabolite:0x00007fe2bf4b4318>
 
  Mrv1533006041518592D          
 
 11 11  0  0  1  0            999 V2000
   15.5186  -13.1762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2297  -13.5945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5186  -12.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657  -13.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408  -13.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2297  -14.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2297  -11.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657  -11.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408  -12.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937  -13.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2297  -11.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054255

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1

> <INCHI_KEY>
SHFQRUVRUBHHRE-CJPQEGFPSA-N

> <FORMULA>
C6H8O5

> <MOLECULAR_WEIGHT>
160.125

> <EXACT_MASS>
160.037173358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.749512052926898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.5321204073333332

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.933960411371888

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.945989915737224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2757875804230157

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
33.053599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fe2bf4b4318>
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PDB for #<Metabolite:0x00007fe2bf4b4318>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      28.968 -24.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.295 -25.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.968 -23.034   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.563 -25.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      31.623 -24.596   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      30.295 -26.938   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      30.295 -22.253   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.563 -22.253   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      31.623 -23.034   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      33.028 -25.376   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      30.295 -20.691   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1                                                            
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    3                                                            
CONECT    9    5    7                                                       
CONECT   10    5                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007fe2bf4b4318>
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SMILES for #<Metabolite:0x00007fe2bf4b4318>
O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O
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INCHI for #<Metabolite:0x00007fe2bf4b4318>
InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1
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Synonyms
ValueSource
(3R,4S,5R)-3,4,5-Trihydroxy-1,2-cyclohexanedioneChEBI
3,5/4-trihydroxycyclohexa-1,2-dioneChEBI
D-2,3-Diketo-4-deoxy-epi-inositolChEBI
Molecular FormulaC6H8O5
Average Mass160.125
Monoisotopic Mass160.037173358
IUPAC Name(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione
Traditional Name(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione
CAS Registry NumberNot Available
SMILES
O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1
InChI KeySHFQRUVRUBHHRE-CJPQEGFPSA-N