Showing metabocard for 2,3-pentanedione (MMDBc0033464)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:44 UTC
Update Date2024-10-07 00:52:55 UTC
Metabolite IDMMDBc0033464
Metabolite Identification
Common Name2,3-pentanedione
Description2,3-Pentanedione, also known as acetyl propionyl or pentan-2,3-dione, belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 2,3-Pentanedione is a sweet, butter, and caramel tasting compound. 2,3-Pentanedione has been detected, but not quantified, in several different foods, such as coffee and coffee products, tamarinds, cauliflowers, green beans, and cereals and cereal products.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5110e4e0>

Structure #1
  Mrv1652305261923562D          

  7  6  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   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
    2.0625    0.7145    0.0000 O   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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb5110e4e0>

HMDB0031598
     RDKit          3D
2,3-Pentanedione
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.1846    0.0105   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.5910    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -0.1904    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -1.2912    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.3105   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.5116   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.3997   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.7996   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.8357   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.2815    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    0.5550    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.6569    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.5212   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -0.0856   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -0.6061    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb5110e4e0>

Structure #1
  Mrv1652305261923562D          

  7  6  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   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
    2.0625    0.7145    0.0000 O   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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033464

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3

> <INCHI_KEY>
TZMFJUDUGYTVRY-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.296518384548499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-2,3-dione

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
1.0960353230000002

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.160616491779

> <JCHEM_PKA_STRONGEST_BASIC>
-8.373102181448367

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
26.1677

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl propionyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb5110e4e0>

HMDB0031598
     RDKit          3D
2,3-Pentanedione
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.1846    0.0105   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.5910    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -0.1904    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -1.2912    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.3105   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.5116   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.3997   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.7996   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.8357   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.2815    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    0.5550    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.6569    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.5212   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -0.0856   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -0.6061    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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PDB for #<Metabolite:0x00007fdb5110e4e0>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5    6                                                  
CONECT    5    3    4    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fdb5110e4e0>

COMPND    HMDB0031598
HETATM    1  C1  UNL     1      -2.185   0.011  -0.028  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.087   0.591   0.798  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.163  -0.190   0.507  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.262  -1.291   1.107  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.168   0.311  -0.401  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.370  -0.512  -0.633  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.059   1.400  -0.989  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.579   0.800  -0.737  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.834  -0.836  -0.684  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.058  -0.281   0.592  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.284   0.555   1.894  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.926   1.657   0.526  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.001  -1.521  -0.958  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.041  -0.086  -1.421  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.888  -0.606   0.349  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    5
CONECT    5    6    7    7
CONECT    6   13   14   15
END
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SMILES for #<Metabolite:0x00007fdb5110e4e0>

CCC(=O)C(C)=O
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INCHI for #<Metabolite:0x00007fdb5110e4e0>

InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
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Synonyms
ValueSource
Acetyl propionylChEBI
AcetylpropionylChEBI
Ethyl methyl diketoneChEBI
2,3-PentadioneHMDB
2,3-PentandioneHMDB
2,3-Pentane-dioneHMDB
23-PENTANEDIONEHMDB
Benzil-related compound, 43HMDB
CH3C(O)C(O)C2H5HMDB
FEMA 2841HMDB
Pentan-2,3-dioneHMDB
Pentane-2,3-dioneHMDB
2,3-PentanedioneChEBI
Molecular FormulaC5H8O2
Average Mass100.1158
Monoisotopic Mass100.0524295
IUPAC Namepentane-2,3-dione
Traditional Nameacetyl propionyl
CAS Registry Number600-14-6
SMILES
CCC(=O)C(C)=O
InChI Identifier
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
InChI KeyTZMFJUDUGYTVRY-UHFFFAOYSA-N