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Showing metabocard for 4-Methyl-2,3-pentanedione (HMDB0031559)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:03 UTC
Update Date2023-02-21 17:20:49 UTC
HMDB IDHMDB0031559
Secondary Accession Numbers
  • HMDB31559
Metabolite Identification
Common Name4-Methyl-2,3-pentanedione
Description4-Methyl-2,3-pentanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 4-Methyl-2,3-pentanedione is a sweet, buttery, and creamy tasting compound. 4-Methyl-2,3-pentanedione has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), coffee and coffee products, alcoholic beverages, crustaceans, and arabica coffees (Coffea arabica). This could make 4-methyl-2,3-pentanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methyl-2,3-pentanedione.
Structure
Data?1677000049
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031559 (4-Methyl-2,3-pentanedione)

  Mrv0541 05061306002D          

  8  7  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
    2.0625   -0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for HMDB0031559 (4-Methyl-2,3-pentanedione)

HMDB0031559
     RDKit          3D
4-Methyl-2,3-pentanedione
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8461    0.4647   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -0.1902   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -1.1148   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.1805    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    1.1099    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.4670    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.1174    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -0.3950   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.0476    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    1.5479   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.4082   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.5362    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.4873    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    0.2967    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    1.1346    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.0974   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.6827   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    0.6633   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0031559 (4-Methyl-2,3-pentanedione)

  Mrv0541 05061306002D          

  8  7  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
    2.0625   -0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031559

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3

> <INCHI_KEY>
JENYBWHRLYZSSZ-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.15174853162261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentane-2,3-dione

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.6390216013333334

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.206852554616813

> <JCHEM_PKA_STRONGEST_BASIC>
-8.45332983769849

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
30.742200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpentane-2,3-dione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031559 (4-Methyl-2,3-pentanedione)

HMDB0031559
     RDKit          3D
4-Methyl-2,3-pentanedione
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8461    0.4647   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -0.1902   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -1.1148   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.1805    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    1.1099    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.4670    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.1174    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -0.3950   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.0476    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    1.5479   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.4082   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.5362    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.4873    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    0.2967    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    1.1346    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.0974   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.6827   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    0.6633   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0031559 (4-Methyl-2,3-pentanedione)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    6                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031559 (4-Methyl-2,3-pentanedione)

COMPND    HMDB0031559
HETATM    1  C1  UNL     1       2.846   0.465  -0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.540  -0.190  -0.472  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.367  -1.115  -1.299  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.427   0.180   0.380  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.620   1.110   1.204  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.887  -0.467   0.326  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.854   0.117   1.323  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.522  -0.395  -1.047  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.515   0.048   0.379  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.715   1.548  -0.121  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.420   0.408  -1.353  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.757  -1.536   0.573  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.753  -0.487   1.426  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.304   0.297   2.259  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.129   1.135   0.931  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.095  -1.097  -1.766  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.597  -0.683  -0.914  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.550   0.663  -1.422  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5    6
CONECT    6    7    8   12
CONECT    7   13   14   15
CONECT    8   16   17   18
END
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SMILES for HMDB0031559 (4-Methyl-2,3-pentanedione)

CC(C)C(=O)C(C)=O
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INCHI for HMDB0031559 (4-Methyl-2,3-pentanedione)

InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methylpentane-2,3-dioneHMDB
Acetyl isobutyrylHMDB
AcetylisobutyrylHMDB
FEMA 2730HMDB
Isopropyl methyl diketoneHMDB
IsopropylmethylglyoxalHMDB
Methyl isopropyl diketoneHMDB
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Name4-methylpentane-2,3-dione
Traditional Name4-methylpentane-2,3-dione
CAS Registry Number7493-58-5
SMILES
CC(C)C(=O)C(C)=O
InChI Identifier
InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
InChI KeyJENYBWHRLYZSSZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-diketones
Alternative Parents
Substituents
  • Alpha-diketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-2.40 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point116.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility244200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.477 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008172
KNApSAcK IDNot Available
Chemspider ID22540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24115
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032821
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .