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Showing metabocard for Propyl 3-methylbutanoate (HMDB0032047)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:47:26 UTC
Update Date2023-02-21 17:21:32 UTC
HMDB IDHMDB0032047
Secondary Accession Numbers
  • HMDB32047
Metabolite Identification
Common NamePropyl 3-methylbutanoate
DescriptionPropyl 3-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Propyl 3-methylbutanoate.
Structure
Data?1677000092
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032047 (Propyl 3-methylbutanoate)

  Mrv0541 05061306192D          

 10  9  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032047 (Propyl 3-methylbutanoate)

HMDB0032047
     RDKit          3D
Propyl 3-methylbutanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.9233    1.1904   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -0.1424   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -1.2959   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.3302   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.5712    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.3790    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -0.8877   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.0338    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.4451   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -0.4030   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    1.1750    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.6429   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    1.9012   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -0.3644   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -0.1164   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.4275    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -2.2713   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -0.8337   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -1.9225    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.0602    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    1.7775   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.5138   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    2.1256    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -1.4456    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -0.4012   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    0.2890    0.2060 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0032047 (Propyl 3-methylbutanoate)

  Mrv0541 05061306192D          

 10  9  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032047

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
LSJMDWFAADPNAX-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.03216488195953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl 3-methylbutanoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.234002299666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035555892643437

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.46190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl isovalerate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032047 (Propyl 3-methylbutanoate)

HMDB0032047
     RDKit          3D
Propyl 3-methylbutanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.9233    1.1904   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -0.1424   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -1.2959   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.3302   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.5712    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.3790    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -0.8877   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.0338    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.4451   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -0.4030   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    1.1750    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.6429   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    1.9012   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -0.3644   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -0.1164   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.4275    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -2.2713   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -0.8337   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -1.9225    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.0602    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    1.7775   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.5138   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    2.1256    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -1.4456    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -0.4012   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    0.2890    0.2060 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0032047 (Propyl 3-methylbutanoate)

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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    2    3    6                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032047 (Propyl 3-methylbutanoate)

COMPND    HMDB0032047
HETATM    1  C1  UNL     1       2.923   1.190  -0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.257  -0.142  -0.654  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.474  -1.296  -0.133  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.121  -1.330  -0.300  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.103  -0.571   0.171  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.315   0.379   0.929  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.284  -0.888  -0.230  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.294   0.034   0.367  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.992   1.445  -0.079  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.666  -0.403  -0.135  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.845   1.175   1.034  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.083   1.643  -0.605  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.794   1.901  -0.279  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.359  -0.364  -0.478  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.204  -0.116  -1.787  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.769  -1.427   0.962  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.869  -2.271  -0.574  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.325  -0.834  -1.333  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.525  -1.923   0.134  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.324  -0.060   1.471  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.807   1.777  -0.765  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.052   1.514  -0.662  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.885   2.126   0.788  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.827  -1.446   0.176  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.671  -0.401  -1.249  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.465   0.289   0.206  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   18   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0032047 (Propyl 3-methylbutanoate)

CCCOC(=O)CC(C)C
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INCHI for HMDB0032047 (Propyl 3-methylbutanoate)

InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Propyl 3-methylbutanoic acidGenerator
3-Methylbutanoic acid, propyl esterHMDB
Butanoic acid, 3-methyl-, propyl esterHMDB
Butanoic acid, 3-methyl-, propyl ester (9ci)HMDB
FEMA 2960HMDB
Isovaleric acid, propyl esterHMDB
N-Propyl iso-valerateHMDB
Propyl 3-methylbutyrateHMDB
Propyl isopentanoateHMDB
Propyl isovalerateHMDB
Propyl isovalerianateHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Namepropyl 3-methylbutanoate
Traditional Namepropyl isovalerate
CAS Registry Number557-00-6
SMILES
CCCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyLSJMDWFAADPNAX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • 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 locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point156.00 to 157.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility356.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.667 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008751
KNApSAcK IDNot Available
Chemspider ID10703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11176
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.