Showing metabocard for 4-methylpentanoic acid (MMDBc0055522)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:57:51 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055522
Metabolite Identification
Common Name4-methylpentanoic acid
DescriptionISOBUTYLACETATE, also known as 4-methyl-valerate or isohexanoate, 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. Based on a literature review very few articles have been published on ISOBUTYLACETATE.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055d24ae43230>


  Mrv1652306172221572D          

  8  7  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x000055d24ae43230>

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3D SDF for #<Metabolite:0x000055d24ae43230>

  Mrv1652306172221572D          

  8  7  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0055522

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1

> <INCHI_KEY>
FGKJLKRYENPLQH-UHFFFAOYSA-M

> <FORMULA>
C6H11O2

> <MOLECULAR_WEIGHT>
115.153

> <EXACT_MASS>
115.076453174

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.626945263966025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentanoate

> <JCHEM_LOGP>
1.6533465589999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.090081586138642

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
41.8583

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055d24ae43230>
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PDB for #<Metabolite:0x000055d24ae43230>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O-1
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    2    3                                                  
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x000055d24ae43230>
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SMILES for #<Metabolite:0x000055d24ae43230>
CC(C)CCC([O-])=O
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INCHI for #<Metabolite:0x000055d24ae43230>
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
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Synonyms
ValueSource
4,4-DimethylbutanoateChEBI
4-Methyl-N-valerateChEBI
4-Methyl-pentanoateChEBI
4-Methyl-valerateChEBI
4-MethylpentanoateChEBI
4-MethylvalerateChEBI
IsohexanoateChEBI
IsohexoateChEBI
4,4-Dimethylbutanoic acidGenerator
4-Methyl-N-valeric acidGenerator
4-Methyl-pentanoic acidGenerator
4-Methyl-valeric acidGenerator
4-Methylpentanoic acidGenerator
4-Methylvaleric acidGenerator
Isohexanoic acidGenerator
Isohexoic acidGenerator
ISOBUTYLACETic acidGenerator
Isobutyl acetateMeSH
Molecular FormulaC6H11O2
Average Mass115.153
Monoisotopic Mass115.076453174
IUPAC Name4-methylpentanoate
Traditional Name4-methylpentanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCC([O-])=O
InChI Identifier
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChI KeyFGKJLKRYENPLQH-UHFFFAOYSA-M