Showing metabocard for Methyl-3-ethyl-butanoate (MMDBc0033685)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:58:55 UTC
Update Date2022-08-31 22:37:44 UTC
Metabolite IDMMDBc0033685
Metabolite Identification
Common NameMethyl-3-ethyl-butanoate
DescriptionMethyl-3-ethyl-butanoate belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Methyl-3-ethyl-butanoate is a very weakly acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed153c8fe8>


  Mrv0541 02241223242D          

  9  8  0  0  0  0            999 V2000
    1.2375   -0.1105    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fed153c8fe8>

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3D SDF for #<Metabolite:0x00007fed153c8fe8>

  Mrv0541 02241223242D          

  9  8  0  0  0  0            999 V2000
    1.2375   -0.1105    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0033685

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-4-5(2)6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/p-1

> <INCHI_KEY>
LBUDVZDSWKZABS-UHFFFAOYSA-M

> <FORMULA>
C7H13O2

> <MOLECULAR_WEIGHT>
129.1769

> <EXACT_MASS>
129.09155466

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.269002393581566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylpentanoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.196332837333334

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.099428307494059

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
46.4328

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed153c8fe8>
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PDB for #<Metabolite:0x00007fed153c8fe8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fed153c8fe8>
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SMILES for #<Metabolite:0x00007fed153c8fe8>
CCC(C)C(C)C([O-])=O
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INCHI for #<Metabolite:0x00007fed153c8fe8>
InChI=1S/C7H14O2/c1-4-5(2)6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/p-1
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Synonyms
ValueSource
Methyl-3-ethyl-butanoic acidGenerator
Molecular FormulaC7H13O2
Average Mass129.1769
Monoisotopic Mass129.09155466
IUPAC Name2,3-dimethylpentanoate
Traditional Name2,3-dimethylpentanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(C)C([O-])=O
InChI Identifier
InChI=1S/C7H14O2/c1-4-5(2)6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/p-1
InChI KeyLBUDVZDSWKZABS-UHFFFAOYSA-M