Showing metabocard for Isoamyl isobutyrate (MMDBc0047709)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:03 UTC
Update Date2024-09-29 06:29:08 UTC
Metabolite IDMMDBc0047709
Metabolite Identification
Common NameIsoamyl isobutyrate
DescriptionIsoamyl isobutyrate, or 3-methylbutyl 2-methylpropanoate is a flavouring ingredient. 3-Methylbutyl 2-methylpropanoate belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923803dcd0>


  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    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
    3.6829    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923803dcd0>

HMDB0036234
     RDKit          3D
3-Methylbutyl 2-methylpropanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2881    1.0456   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    0.3202    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.9684    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.1025   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -0.6129    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.8297    0.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.1508    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.3324    0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -0.1784    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -1.0137   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.0836    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.2223   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.0372   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.4508   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.9458    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.4436    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   -0.7157    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.6466   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.5121   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    1.1022   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.0682    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.6330    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.7937    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -1.4185   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4217   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8788   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.7948    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.5969   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.9499    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for #<Metabolite:0x00007f923803dcd0>


  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    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
    3.6829    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047709

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
VFTGLSWXJMRZNB-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.198734698675914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.776988577999999

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065525013374948

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.03640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f923803dcd0>

HMDB0036234
     RDKit          3D
3-Methylbutyl 2-methylpropanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2881    1.0456   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    0.3202    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.9684    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.1025   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -0.6129    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.8297    0.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.1508    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.3324    0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -0.1784    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -1.0137   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.0836    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.2223   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.0372   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.4508   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.9458    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.4436    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   -0.7157    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.6466   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.5121   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    1.1022   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.0682    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.6330    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.7937    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -1.4185   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4217   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8788   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.7948    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.5969   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.9499    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for #<Metabolite:0x00007f923803dcd0>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f923803dcd0>

COMPND    HMDB0036234
HETATM    1  C1  UNL     1      -3.288   1.046  -1.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.751   0.320   0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.496  -0.968   0.197  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.269   0.103  -0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.637  -0.613   0.947  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.718  -0.830   0.783  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.683   0.151   0.633  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.261   1.332   0.655  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.130  -0.178   0.457  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.320  -1.014  -0.780  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.928   1.084   0.441  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.486   1.222  -1.971  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.698   2.037  -0.963  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.075   0.451  -1.740  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.912   0.946   0.910  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.280  -1.444   1.167  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.587  -0.716   0.174  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.340  -1.647  -0.673  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.160  -0.512  -1.133  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.823   1.102  -0.298  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.905  -0.068   1.884  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.106  -1.633   1.102  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.482  -0.794   1.325  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.331  -1.419  -0.843  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.998  -0.422  -1.648  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.603  -1.879  -0.693  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.449   1.795   1.173  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.937   1.597  -0.540  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.973   0.950   0.835  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for #<Metabolite:0x00007f923803dcd0>

CC(C)CCOC(=O)C(C)C
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INCHI for #<Metabolite:0x00007f923803dcd0>

InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
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Synonyms
ValueSource
Isoamyl 2-methylpropanoateChEBI
Isopentyl 2-methylpropanoateChEBI
Isopentyl isobutyrateChEBI
Isoamyl 2-methylpropanoic acidGenerator
Isopentyl 2-methylpropanoic acidGenerator
Isopentyl isobutyric acidGenerator
3-Methylbutyl 2-methylpropanoic acidGenerator
3-Methylbutyl isobutyrateHMDB
FEMA 3507HMDB
Isoamyl isobutanoateHMDB
Isoamyl isobutyrateHMDB
Isobutyric acid, isopentyl esterHMDB
Isopentyl isobutanoateHMDB
Propanoic acid, 2-methyl-, 3-methylbutyl esterHMDB
3-Methylbutyl 2-methylpropionic acidGenerator
Molecular FormulaC9H18O2
Average Mass158.238
Monoisotopic Mass158.13067982
IUPAC Name3-methylbutyl 2-methylpropanoate
Traditional Name3-methylbutyl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCOC(=O)C(C)C
InChI Identifier
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChI KeyVFTGLSWXJMRZNB-UHFFFAOYSA-N