Showing metabocard for 3-Hydroxy-3-methyl-2-butanone (MMDBc0017342)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 07:45:06 UTC
Update Date2024-10-17 06:32:01 UTC
Metabolite IDMMDBc0017342
Metabolite Identification
Common Name3-Hydroxy-3-methyl-2-butanone
Description3-hydroxy-3-methylbutan-2-one belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Thus, 3-hydroxy-3-methylbutan-2-one is considered to be an oxygenated hydrocarbon lipid molecule. 3-hydroxy-3-methylbutan-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9206f19c18>


  Mrv1533004261504462D          

  7  6  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9206f19c18>

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3D SDF for #<Metabolite:0x00007f9206f19c18>

  Mrv1533004261504462D          

  7  6  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017342

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3

> <INCHI_KEY>
BNDRWEVUODOUDW-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.133

> <EXACT_MASS>
102.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.916671537232535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylbutan-2-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.29056189066666693

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.70243191163931

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.552191470458403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4320176003425686

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.1042

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-2-butanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f9206f19c18>
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PDB for #<Metabolite:0x00007f9206f19c18>
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007f9206f19c18>
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SMILES for #<Metabolite:0x00007f9206f19c18>
CC(=O)C(C)(C)O
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INCHI for #<Metabolite:0x00007f9206f19c18>
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
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SynonymsNot Available
Molecular FormulaC5H10O2
Average Mass102.133
Monoisotopic Mass102.068079562
IUPAC Name3-hydroxy-3-methylbutan-2-one
Traditional Name3-hydroxy-3-methyl-2-butanone
CAS Registry NumberNot Available
SMILES
CC(=O)C(C)(C)O
InChI Identifier
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
InChI KeyBNDRWEVUODOUDW-UHFFFAOYSA-N