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Showing metabocard for 3-Methylbutyl 2-oxopropanoate (HMDB0038305)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:35:32 UTC
Update Date2023-02-21 17:26:29 UTC
HMDB IDHMDB0038305
Secondary Accession Numbers
  • HMDB38305
Metabolite Identification
Common Name3-Methylbutyl 2-oxopropanoate
Description3-Methylbutyl 2-oxopropanoate belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. 3-Methylbutyl 2-oxopropanoate is an arrack, balsamic, and caramellic tasting compound. Based on a literature review very few articles have been published on 3-Methylbutyl 2-oxopropanoate.
Structure
Data?1677000389
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

  Mrv0541 01251307152D          

 11 10  0  0  0  0            999 V2000
   -6.0784    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7512    0.0000 C   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  1  0  0  0  0
  4  5  1  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
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

HMDB0038305
     RDKit          3D
3-Methylbutyl 2-oxopropanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.5737   -0.0273    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.2783   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.8822   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -0.1057    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.7141    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    0.1911   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.1338   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.5409    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2475    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -1.2051    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.7648   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.4713    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.7750    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.8916    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -1.2407   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.2019   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    1.6516    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.3439    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.7721    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.8097    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.6209   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.3122    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    1.4200   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -0.0743   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.3040   -1.1758 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

  Mrv0541 01251307152D          

 11 10  0  0  0  0            999 V2000
   -6.0784    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7512    0.0000 C   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  1  0  0  0  0
  4  5  1  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
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038305

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3

> <INCHI_KEY>
LBKWGGFVEDOVEP-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230648297109767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl 2-oxopropanoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.056019453666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.901808355206413

> <JCHEM_PKA_STRONGEST_BASIC>
-7.734159530298179

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.181

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

HMDB0038305
     RDKit          3D
3-Methylbutyl 2-oxopropanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.5737   -0.0273    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.2783   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.8822   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -0.1057    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.7141    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    0.1911   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.1338   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.5409    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2475    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -1.2051    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.7648   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.4713    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.7750    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.8916    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -1.2407   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.2019   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    1.6516    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.3439    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.7721    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.8097    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.6209   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.3122    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    1.4200   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -0.0743   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.3040   -1.1758 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0     -11.346   0.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.013   0.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.679   0.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.345   0.138   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.012   0.908   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.678   0.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.344   0.908   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.011   0.138   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.344   2.448   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.678  -1.402   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.013  -1.402   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

COMPND    HMDB0038305
HETATM    1  C1  UNL     1       4.574  -0.027   0.777  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.507   0.278  -0.183  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.785   0.882  -1.237  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.100  -0.106   0.053  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.780  -0.714   1.102  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.115   0.191  -0.861  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.244  -0.134  -0.713  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.791   0.541   0.490  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.257   0.247   0.727  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.546  -1.205   0.921  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.081   0.765  -0.429  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.201  -0.471   1.711  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.296  -0.775   0.351  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.195   0.892   0.956  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.369  -1.241  -0.618  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.790   0.202  -1.628  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.738   1.652   0.300  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.237   0.344   1.402  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.542   0.772   1.679  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.676  -1.810   1.224  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.915  -1.621  -0.061  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.414  -1.312   1.620  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.902   1.420  -0.028  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.586  -0.074  -0.990  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.464   1.304  -1.176  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   10   11   19
CONECT   10   20   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

CC(C)CCOC(=O)C(C)=O
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INCHI for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methylbutyl 2-oxopropanoic acidGenerator
FEMA 2083HMDB
Isoamyl pyruvateHMDB
Isopentyl pyruvateHMDB
Propanoic acid, 2-oxo-, 3-methylbutyl esterHMDB
Pyruvic acid, isopentyl esterHMDB
Isoamyl pyruvic acidGenerator
Chemical FormulaC8H14O3
Average Molecular Weight158.195
Monoisotopic Molecular Weight158.094294314
IUPAC Name3-methylbutyl 2-oxopropanoate
Traditional Name3-methylbutyl 2-oxopropanoate
CAS Registry Number7779-72-8
SMILES
CC(C)CCOC(=O)C(C)=O
InChI Identifier
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
InChI KeyLBKWGGFVEDOVEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassAlpha-keto acids and derivatives
Direct ParentAlpha-keto acids and derivatives
Alternative Parents
Substituents
  • Alpha-keto acid
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11110 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.458 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDFDB017634
KNApSAcK IDNot Available
Chemspider ID468274
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound537682
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005741
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.. .