Showing metabocard for Ethyl pentanoate (MMDBc0033391)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:38 UTC
Update Date2024-04-30 20:07:38 UTC
Metabolite IDMMDBc0033391
Metabolite Identification
Common NameEthyl pentanoate
DescriptionEthyl pentanoate, commonly known as ethyl valerate, is an organic compound used in flavouring foods and enhancing the aroma of cosmetics. It is an ester with the molecular formula C7H14O2. This colourless liquid is poorly soluble in water but miscible with organic solvents. Ethyl pentanoate is found naturally in a variety of alcoholic beverages such as various wines, Bantu beer, and sake. It is also found in other foods such as honey, apple, banana, morello cherry, guava and a number of other fruits. Industrially, ethyl pentanoate is used as a flavouring agent and has a pleasant apple or pineapple-like aroma or scent and a strawberry or pineapple-like taste. It can also be found in tropical-scented cosmetics.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd07432e3e8>


  Mrv1652305271900112D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fd07432e3e8>

HMDB0040297
     RDKit          3D
Ethyl pentanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6678   -0.2718    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    0.0709   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -0.1669    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.2358   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.0269   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.3023   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4678    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.6505    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.6058    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.6416    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.0410    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.6511    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.4094   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    1.1802   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.5263    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.1785    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.3157   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.3561   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.1015    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.3904   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.3451   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.3892   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    1.0454    1.4280 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fd07432e3e8>


  Mrv1652305271900112D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033391

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
ICMAFTSLXCXHRK-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.411771635982092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl pentanoate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.8690294733333332

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032121581639182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.990300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl valerate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fd07432e3e8>

HMDB0040297
     RDKit          3D
Ethyl pentanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6678   -0.2718    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    0.0709   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -0.1669    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.2358   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.0269   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.3023   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4678    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.6505    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.6058    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.6416    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.0410    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.6511    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.4094   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    1.1802   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.5263    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.1785    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.3157   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.3561   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.1015    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.3904   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.3451   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.3892   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    1.0454    1.4280 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for #<Metabolite:0x00007fd07432e3e8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fd07432e3e8>

COMPND    HMDB0040297
HETATM    1  C1  UNL     1      -3.668  -0.272   0.709  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.691   0.071  -0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.263  -0.167   0.011  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.404   0.236  -1.194  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.035   0.027  -0.902  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.893   0.302  -1.773  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.477  -0.468   0.312  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.852  -0.651   0.547  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.653   0.606   0.442  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.992   0.642   1.286  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.311  -1.041   1.420  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.595  -0.651   0.233  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.975  -0.409  -1.314  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.790   1.180  -0.553  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.978   0.526   0.823  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.035  -1.179   0.343  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.530   1.316  -1.409  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.690  -0.356  -2.095  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.032  -1.101   1.533  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.214  -1.390  -0.224  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.640   0.345  -0.028  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.212   1.389  -0.178  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.912   1.045   1.428  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for #<Metabolite:0x00007fd07432e3e8>

CCCCC(=O)OCC
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INCHI for #<Metabolite:0x00007fd07432e3e8>

InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
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Synonyms
ValueSource
Ethyl pentanoic acidGenerator
Ethyl N-valerateHMDB
Ethyl valerateHMDB
Ethyl valerianateHMDB
FEMA 2462HMDB
N-Valeric acid ethyl esterHMDB
Pentanoic acid, ethyl esterHMDB
Valeric acid, ethyl esterHMDB
Valeric acid, ethyl ester (8ci)HMDB
Molecular FormulaC7H14O2
Average Mass130.1849
Monoisotopic Mass130.099379692
IUPAC Nameethyl pentanoate
Traditional Nameethyl valerate
CAS Registry Number539-82-2
SMILES
CCCCC(=O)OCC
InChI Identifier
InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
InChI KeyICMAFTSLXCXHRK-UHFFFAOYSA-N