Showing metabocard for Ethyl 3-methyl butanoate (MMDBc0033384)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:21 UTC
Update Date2024-09-28 05:29:39 UTC
Metabolite IDMMDBc0033384
Metabolite Identification
Common NameEthyl 3-methyl butanoate
DescriptionEthyl 3-methl butanoate is a volatile ethyl ester found in wine and produced during fermentation by yeast. Ethyl esters are formed by the reaction of ethanol with a fatty acid. They typically have pleasant sweet aromas. The concentrations of ethyl ester decrease over time as a wine ages due to spontaneous hydrolysis.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9c44068>


  Mrv1652305271900112D          

  9  8  0  0  0  0            999 V2000
    1.4484    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2362    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9c44068>

HMDB0030028
     RDKit          3D
Ethyl isovalerate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.0588    0.6241    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    1.0657   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.2074    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    0.2531   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.1437   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.7377    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.5447   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.7785    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -1.6424    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.6211   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    1.2426    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -0.4327    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    2.1271   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    0.9140   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -1.7870   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.7214    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.6820   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5906    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    0.6438    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.0916   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -2.1778   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -1.2056    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.3721    1.0597 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 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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3D SDF for #<Metabolite:0x00005645c9c44068>


  Mrv1652305271900112D          

  9  8  0  0  0  0            999 V2000
    1.4484    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2362    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033384

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
PPXUHEORWJQRHJ-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.988390619437101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-methylbutanoate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.711479904666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034971502639082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.9379

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl isovalerate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005645c9c44068>

HMDB0030028
     RDKit          3D
Ethyl isovalerate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.0588    0.6241    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    1.0657   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.2074    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    0.2531   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.1437   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.7377    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.5447   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.7785    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -1.6424    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.6211   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    1.2426    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -0.4327    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    2.1271   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    0.9140   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -1.7870   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.7214    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.6820   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5906    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    0.6438    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.0916   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -2.1778   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -1.2056    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.3721    1.0597 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 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:0x00005645c9c44068>

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       2.704   2.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.360   1.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.332  -0.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.040   2.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.306   1.515   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.624   2.308   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.332  -0.020   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.678  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.704  -2.308   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00005645c9c44068>

COMPND    HMDB0030028
HETATM    1  C1  UNL     1       4.059   0.624   0.139  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.729   1.066  -0.470  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.744   0.207   0.003  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.414   0.253  -0.297  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.010   1.144  -1.072  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.508  -0.738   0.292  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.944  -0.545  -0.133  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.516   0.778   0.242  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.756  -1.642   0.518  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.866   0.621  -0.601  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.292   1.243   1.024  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.974  -0.433   0.525  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.591   2.127  -0.206  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.824   0.914  -1.574  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.228  -1.787  -0.019  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.406  -0.721   1.383  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.041  -0.682  -1.230  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.771   1.591   0.361  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.129   0.644   1.163  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.250   1.092  -0.553  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.398  -2.178  -0.224  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.435  -1.206   1.304  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.122  -2.372   1.060  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
END
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SMILES for #<Metabolite:0x00005645c9c44068>

CCOC(=O)CC(C)C
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INCHI for #<Metabolite:0x00005645c9c44068>

InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
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Synonyms
ValueSource
Ethyl 3-methylbutyrateChEBI
Ethyl beta-methylbutyrateChEBI
Ethyl isopentanoateChEBI
Ethyl 3-methylbutyric acidGenerator
Ethyl b-methylbutyrateGenerator
Ethyl b-methylbutyric acidGenerator
Ethyl beta-methylbutyric acidGenerator
Ethyl β-methylbutyrateGenerator
Ethyl β-methylbutyric acidGenerator
Ethyl isopentanoic acidGenerator
Ethyl isovaleric acidGenerator
3-Methylbutanoic acid ethyl esterHMDB
3-Methylbutyric acid ethyl esterHMDB
Butyric acid, 3-methyl-, ethyl ester (6ci,7ci,8ci)HMDB
Ethyl 3-methylbutanoateHMDB
Ethyl iso-pentanoateHMDB
Ethyl isovalerianateHMDB
EthylisovalerateHMDB
FEMA 2463HMDB
Isovaleric acid, ethyl esterHMDB
Ethyl 3-methyl-butanoic acidGenerator
Ethyl isovalerateMeSH
Ethyl 3-methyl butanoic acidGenerator
Molecular FormulaC7H14O2
Average Mass130.1849
Monoisotopic Mass130.099379692
IUPAC Nameethyl 3-methylbutanoate
Traditional Nameethyl isovalerate
CAS Registry Number108-64-5
SMILES
CCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyPPXUHEORWJQRHJ-UHFFFAOYSA-N