Showing metabocard for Isoamyl propanoate (MMDBc0047712)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:11 UTC
Update Date2025-01-16 02:59:21 UTC
Metabolite IDMMDBc0047712
Metabolite Identification
Common NameIsoamyl propanoate
Description3-Methylbutyl propanoate is found in apple. 3-Methylbutyl propanoate is used in food flavouring.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca69737608>


  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.1105    0.4125    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
    0.8250    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
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca69737608>

HMDB0034164
     RDKit          3D
3-Methylbutyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.2904    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.9282   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.3968   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.3837   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.0751    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6180    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.4447    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.1398    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -0.8856   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.2529   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.2297   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.2228   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.4154    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -1.3812   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -1.6479    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    1.5179   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.8770    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.3196    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.8100   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.4718    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -1.0032   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.8410    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.4485   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.1086   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450    1.4782   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.7927   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fca69737608>


  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.1105    0.4125    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
    0.8250    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
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047712

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
XAOGXQMKWQFZEM-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.28833505103764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl propanoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.234002299666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029696234433066

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.46190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fca69737608>

HMDB0034164
     RDKit          3D
3-Methylbutyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.2904    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.9282   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.3968   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.3837   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.0751    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6180    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.4447    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.1398    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -0.8856   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.2529   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.2297   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.2228   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.4154    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -1.3812   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -1.6479    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    1.5179   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.8770    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.3196    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.8100   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.4718    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -1.0032   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.8410    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.4485   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.1086   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450    1.4782   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.7927   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for #<Metabolite:0x00007fca69737608>

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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    2    3    5                                                  
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007fca69737608>

COMPND    HMDB0034164
HETATM    1  C1  UNL     1       4.200   0.290   0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.325  -0.928  -0.311  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.967  -0.397  -0.530  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.487  -0.384  -1.663  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.276   0.075   0.551  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.025   0.618   0.535  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.980  -0.445   0.062  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.367   0.140   0.057  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.401  -0.886  -0.384  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.443   1.253  -0.981  1.00  0.00           C  
HETATM   11  H1  UNL     1       5.181   0.230  -0.473  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.706   1.223  -0.332  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.276   0.415   1.144  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.749  -1.381  -1.241  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.267  -1.648   0.528  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.077   1.518  -0.118  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.284   0.877   1.579  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.906  -1.320   0.750  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.669  -0.810  -0.931  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.667   0.472   1.064  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.445  -1.003  -1.479  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.298  -1.841   0.179  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.402  -0.448  -0.083  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.858   2.109  -0.647  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.545   1.478  -1.095  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.068   0.793  -1.943  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for #<Metabolite:0x00007fca69737608>

CCC(=O)OCCC(C)C
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INCHI for #<Metabolite:0x00007fca69737608>

InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
3-Methylbutyl propionateChEBI
Isopentyl propanoateChEBI
Isopentyl propionateChEBI
3-Methylbutyl propionic acidGenerator
Isopentyl propanoic acidGenerator
Isopentyl propionic acidGenerator
3-Methylbutyl propanoic acidGenerator
1-Butanol, 3-methyl-, 1-propanoateHMDB
1-Butanol, 3-methyl-, propanoateHMDB
3-Methyl-1-butyl propanoateHMDB
Dioleyl maleateHMDB
FEMA 2082HMDB
iso-Amyl N-propionateHMDB
iso-Pentyl propionateHMDB
Isoamyl propanoateHMDB
Isoamyl propionateHMDB
Isopentyl alcohol, propionateHMDB
Propionic acid, isopentyl esterHMDB
Molecular FormulaC8H16O2
Average Mass144.2114
Monoisotopic Mass144.115029756
IUPAC Name3-methylbutyl propanoate
Traditional Name3-methylbutyl propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
InChI KeyXAOGXQMKWQFZEM-UHFFFAOYSA-N