Showing metabocard for Kojic acid (MMDBc0028352)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 18:01:32 UTC
Update Date2024-10-09 23:10:27 UTC
Metabolite IDMMDBc0028352
Metabolite Identification
Common NameKojic acid
DescriptionKojic acid is a synthetic intermediate for production of food additives. It has been found to be a metabolite in Aspergillus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250ab3c38>


  Mrv0541 02231215422D          

 10 10  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    0.7145   -0.4125    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    1.2375    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
    0.7145    2.0625    0.0000 O   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
    1.4289    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9250ab3c38>

HMDB0032923
     RDKit          3D
Kojic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3407   -0.9443   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -0.4190   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.8427   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.2273    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.6779    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.0532    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.7272    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.1626    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.5988    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    1.0670    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -1.6408   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -1.7463    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.6473   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.9011    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.9729    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    0.6625   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9250ab3c38>


  Mrv0541 02231215422D          

 10 10  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    0.7145   -0.4125    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    1.2375    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
    0.7145    2.0625    0.0000 O   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
    1.4289    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028352

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC(=O)C(O)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

> <INCHI_KEY>
BEJNERDRQOWKJM-UHFFFAOYSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.1094

> <EXACT_MASS>
142.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.6336900245295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.5004820473333333

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.398079462311536

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30132270703629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.083176877268227

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
35.265699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kojic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9250ab3c38>

HMDB0032923
     RDKit          3D
Kojic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3407   -0.9443   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -0.4190   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.8427   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.2273    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.6779    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.0532    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.7272    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.1626    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.5988    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    1.0670    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -1.6408   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -1.7463    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.6473   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.9011    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.9729    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    0.6625   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for #<Metabolite:0x00007f9250ab3c38>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f9250ab3c38>

COMPND    HMDB0032923
HETATM    1  O1  UNL     1       2.341  -0.944  -1.423  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.455  -0.419  -0.701  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.142  -0.843  -0.752  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.784  -0.227   0.064  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.221  -0.678   0.021  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.994   0.053   0.905  1.00  0.00           O  
HETATM    7  O3  UNL     1      -0.389   0.727   0.851  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.847   1.163   0.933  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.833   0.599   0.149  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.137   1.067   0.244  1.00  0.00           O  
HETATM   11  H1  UNL     1      -0.175  -1.641  -1.413  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.243  -1.746   0.369  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.589  -0.647  -1.020  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.327   0.901   0.475  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.099   1.973   1.623  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.869   0.662  -0.325  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4   11
CONECT    4    5    7
CONECT    5    6   12   13
CONECT    6   14
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   16
END
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SMILES for #<Metabolite:0x00007f9250ab3c38>

OCC1=CC(=O)C(O)=CO1
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INCHI for #<Metabolite:0x00007f9250ab3c38>

InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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Synonyms
ValueSource
5-Hydroxy-2-(hydroxymethyl)-4-pyroneChEBI
5-Hydroxy-2-hydroxymethyl-4-pyroneChEBI
Acido kojicoChEBI
KojisaeureChEBI
KojateGenerator
2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-oneHMDB
2-Hydroxymethyl-5-hydroxy-gamma-pyroneHMDB
5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-oneHMDB
5-Hydroxy-2-(hydroxymethyl)pyran-4-oneHMDB
5-Hydroxy-2-hydroxymethyl-4H-4-pyranoneHMDB
KOJHMDB
Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)HMDB
Kojyl-appaMeSH, HMDB
5-((3-Aminopropyl)phosphinooxy)-2-(hydroxymethyl)-4H-pyran-4-oneMeSH, HMDB
Molecular FormulaC6H6O4
Average Mass142.1094
Monoisotopic Mass142.02660868
IUPAC Name5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
Traditional Namekojic acid
CAS Registry NumberNot Available
SMILES
OCC1=CC(=O)C(O)=CO1
InChI Identifier
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
InChI KeyBEJNERDRQOWKJM-UHFFFAOYSA-N