Showing metabocard for 2-methylbutyl pentanoate (MMDBc0027821)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 17:29:06 UTC
Update Date2022-08-31 06:53:10 UTC
Metabolite IDMMDBc0027821
Metabolite Identification
Common Name2-methylbutyl pentanoate
Description2-Methylbutyl valerate 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 very few articles have been published on 2-Methylbutyl valerate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f469fda0d58>


  Mrv1652305152119292D          

 12 11  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
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.5230    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
    6.3493   -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
    4.9204   -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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f469fda0d58>

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3D SDF for #<Metabolite:0x00007f469fda0d58>

  Mrv1652305152119292D          

 12 11  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
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.5230    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
    6.3493   -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
    4.9204   -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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027821

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC(=O)OCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-6-7-10(11)12-8-9(3)5-2/h9H,4-8H2,1-3H3

> <INCHI_KEY>
FOJKZJAPKUOYKR-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.268

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.2843073046346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylbutyl pentanoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.2010933596666655

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033313165323897

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.5869

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutyl pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f469fda0d58>
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PDB for #<Metabolite:0x00007f469fda0d58>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.518   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   12                                                       
CONECT    9    3    5    8                                                  
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007f469fda0d58>
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SMILES for #<Metabolite:0x00007f469fda0d58>
CCCCC(=O)OCC(C)CC
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INCHI for #<Metabolite:0x00007f469fda0d58>
InChI=1S/C10H20O2/c1-4-6-7-10(11)12-8-9(3)5-2/h9H,4-8H2,1-3H3
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Synonyms
ValueSource
2-Methylbutyl valeric acidGenerator
Molecular FormulaC10H20O2
Average Mass172.268
Monoisotopic Mass172.146329884
IUPAC Name2-methylbutyl pentanoate
Traditional Name2-methylbutyl pentanoate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)OCC(C)CC
InChI Identifier
InChI=1S/C10H20O2/c1-4-6-7-10(11)12-8-9(3)5-2/h9H,4-8H2,1-3H3
InChI KeyFOJKZJAPKUOYKR-UHFFFAOYSA-N