Showing metabocard for (4S)-4,5-Dihydroxypentan-2,3-dione (MMDBc0031720)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:45:44 UTC
Update Date2022-08-31 18:23:49 UTC
Metabolite IDMMDBc0031720
Metabolite Identification
Common Name(4S)-4,5-Dihydroxypentan-2,3-dione
Description(4S)-4,5-dihydroxypentan-2,3-dione is a member of the chemical class known as Beta Ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the second carbon atom.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb504b7cc8>

 
  Mrv0541 07191216592D          
 
  9  8  0  0  1  0            999 V2000
   12.4891  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2035  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6325  -11.5497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3469  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3390  -12.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6266  -10.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1973  -10.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099  -12.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  4  7  1  1  0  0  0
  3  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb504b7cc8>

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3D SDF for #<Metabolite:0x00007fdb504b7cc8>
 
  Mrv0541 07191216592D          
 
  9  8  0  0  1  0            999 V2000
   12.4891  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2035  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6325  -11.5497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3469  -11.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3390  -12.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6266  -10.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1973  -10.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099  -12.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  4  7  1  1  0  0  0
  3  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031720

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1

> <INCHI_KEY>
UYTRITJAZOPLCZ-BYPYZUCNSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.033645524022969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4,5-dihydroxypentane-2,3-dione

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.899894294333333

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.146731870345821

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689678941729687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0142122470959682

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
29.2806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2,3-pentanedione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb504b7cc8>
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PDB for #<Metabolite:0x00007fdb504b7cc8>
HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  C   UNK     0      23.313 -22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.647 -21.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.980 -22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.314 -21.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.648 -22.330   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      28.633 -23.862   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.303 -20.012   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.635 -20.012   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      25.965 -23.862   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    3    1    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    5    7    3                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fdb504b7cc8>
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SMILES for #<Metabolite:0x00007fdb504b7cc8>
CC(=O)C(=O)[C@@H](O)CO
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INCHI for #<Metabolite:0x00007fdb504b7cc8>
InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1
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Synonyms
ValueSource
(4S)-4,5-Dihydroxy-2,3-pentanedioneKegg
4,5-Dihydroxy-2,3-pentanedioneMeSH
4,5-DHPMeSH
1-DeoxypentosoneMeSH
Molecular FormulaC5H8O4
Average Mass132.1146
Monoisotopic Mass132.042258744
IUPAC Name(4S)-4,5-dihydroxypentane-2,3-dione
Traditional Name4,5-dihydroxy-2,3-pentanedione
CAS Registry NumberNot Available
SMILES
CC(=O)C(=O)[C@@H](O)CO
InChI Identifier
InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1
InChI KeyUYTRITJAZOPLCZ-BYPYZUCNSA-N