Showing metabocard for Dihydromaltol (MMDBc0033625)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:24 UTC
Update Date2022-08-31 22:37:10 UTC
Metabolite IDMMDBc0033625
Metabolite Identification
Common NameDihydromaltol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f124105af50>


  Mrv0541 02241223212D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f124105af50>

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3D SDF for #<Metabolite:0x00007f124105af50>

  Mrv0541 02241223212D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033625

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(O)C(=O)CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-4-6(8)5(7)2-3-9-4/h8H,2-3H2,1H3

> <INCHI_KEY>
YTKBKDDTNVNZLX-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.28401923315548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-methyl-3,4-dihydro-2H-pyran-4-one

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.12298881200000011

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.17066733433759

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154410107925483

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.4982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-methyl-5,6-dihydropyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f124105af50>
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PDB for #<Metabolite:0x00007f124105af50>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00007f124105af50>
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SMILES for #<Metabolite:0x00007f124105af50>
CC1=C(O)C(=O)CCO1
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INCHI for #<Metabolite:0x00007f124105af50>
InChI=1S/C6H8O3/c1-4-6(8)5(7)2-3-9-4/h8H,2-3H2,1H3
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SynonymsNot Available
Molecular FormulaC6H8O3
Average Mass128.1259
Monoisotopic Mass128.047344122
IUPAC Name5-hydroxy-6-methyl-3,4-dihydro-2H-pyran-4-one
Traditional Name3-hydroxy-2-methyl-5,6-dihydropyran-4-one
CAS Registry NumberNot Available
SMILES
CC1=C(O)C(=O)CCO1
InChI Identifier
InChI=1S/C6H8O3/c1-4-6(8)5(7)2-3-9-4/h8H,2-3H2,1H3
InChI KeyYTKBKDDTNVNZLX-UHFFFAOYSA-N