Showing metabocard for 3-Hydroxy-2-methyl-4-pyrone (MMDBc0033571)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:54:04 UTC
Update Date2022-08-31 22:36:48 UTC
Metabolite IDMMDBc0033571
Metabolite Identification
Common Name3-Hydroxy-2-methyl-4-pyrone
DescriptionMaltol (3-Hydroxy-2-methyl-4-pyrone) is a naturally occurring organic compound found in the bark of larch tree, pine needles and in roasted malt. Because it has the odor of cotton candy and caramel, maltol is used as a flavor enhancer (E636) in breads and cakes to impart a sweet aroma to fragrances.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1241276b90>


  Mrv1652305271900202D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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    1.2375    0.0000 C   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1241276b90>

HMDB0030776
     RDKit          3D
Maltol
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1935   -0.5047   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.4190   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -1.4865   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.4596    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.2780    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.8840    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    1.9669    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.8020    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.9741   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -1.5817   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.1136    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.2151   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -2.3765    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.2946    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    2.8753    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  9 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1241276b90>


  Mrv1652305271900202D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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    1.2375    0.0000 C   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033571

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(O)C(=O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

> <INCHI_KEY>
XPCTZQVDEJYUGT-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.598794026301196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-methyl-4H-pyran-4-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.5464279193333332

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.450466964941128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5946257495349796

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.722

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talmon

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f1241276b90>

HMDB0030776
     RDKit          3D
Maltol
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1935   -0.5047   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.4190   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -1.4865   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.4596    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.2780    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.8840    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    1.9669    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.8020    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.9741   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -1.5817   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.1136    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.2151   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -2.3765    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.2946    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    2.8753    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  9 15  1  0
M  END
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PDB for #<Metabolite:0x00007f1241276b90>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    9                                                       
CONECT    4    1    6    9                                                  
CONECT    5    2    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f1241276b90>

COMPND    HMDB0030776
HETATM    1  C1  UNL     1       2.194  -0.505  -0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.701  -0.419  -0.080  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.056  -1.487  -0.025  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.357  -1.460   0.110  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.066  -0.278   0.209  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.315   0.884   0.157  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.930   1.967   0.244  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.068   0.802   0.013  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.812   1.974  -0.038  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.476  -1.582  -0.117  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.706   0.114   0.527  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.502  -0.215  -1.264  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.948  -2.376   0.151  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.142  -0.295   0.320  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.355   2.875   0.029  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    8    8
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   15
END
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SMILES for #<Metabolite:0x00007f1241276b90>

CC1=C(O)C(=O)C=CO1
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INCHI for #<Metabolite:0x00007f1241276b90>

InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
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SynonymsNot Available
Molecular FormulaC6H6O3
Average Mass126.11
Monoisotopic Mass126.031694058
IUPAC Name3-hydroxy-2-methyl-4H-pyran-4-one
Traditional Nametalmon
CAS Registry Number118-71-8
SMILES
CC1=C(O)C(=O)C=CO1
InChI Identifier
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
InChI KeyXPCTZQVDEJYUGT-UHFFFAOYSA-N