Showing metabocard for Isopentyl isovalerate (MMDBc0047720)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:33 UTC
Update Date2024-09-29 06:00:16 UTC
Metabolite IDMMDBc0047720
Metabolite Identification
Common NameIsopentyl isovalerate
DescriptionIsopentyl isovalerate also known as Isopentyl isopentanoate, iso-amyl isovalerate or 3-methylbutyl isovalerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopentyl isopentanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9238f972a8>


  Mrv1652305271900172D          

 12 11  0  0  0  0            999 V2000
    2.1569    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -0.6184    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9238f972a8>

HMDB0030029
     RDKit          3D
Isopentyl isopentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.2632    0.8992   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.3195   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.2738    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.1374   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.9729    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.4480    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.4846   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.9137   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    1.0114    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.0277    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.7286    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.5783   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.6272   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.0966    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.7707   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.7865   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.8547    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.1897    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.4955    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.5541    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.9644   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.7096    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.5113   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.9421   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.3345    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.8011    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.0824    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.9966    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.6874    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -1.6931   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.3568   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -0.2677   -1.3645 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
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9238f972a8>


  Mrv1652305271900172D          

 12 11  0  0  0  0            999 V2000
    2.1569    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -0.6184    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047720

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

> <INCHI_KEY>
XINCECQTMHSORG-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.893654148947068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.9655900609999994

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035595802922938

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apple oil

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9238f972a8>

HMDB0030029
     RDKit          3D
Isopentyl isopentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.2632    0.8992   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.3195   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.2738    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.1374   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.9729    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.4480    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.4846   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.9137   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    1.0114    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.0277    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.7286    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.5783   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.6272   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.0966    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.7707   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.7865   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.8547    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.1897    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.4955    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.5541    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.9644   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.7096    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.5113   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.9421   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.3345    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.8011    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.0824    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.9966    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.6874    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -1.6931   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.3568   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -0.2677   -1.3645 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
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9238f972a8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.026   3.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.682   2.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.654   1.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.361   3.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.014   2.670   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.304   3.463   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.011   1.134   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.358   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.358  -1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.692  -1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.692  -3.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.026  -1.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007f9238f972a8>

COMPND    HMDB0030029
HETATM    1  C1  UNL     1      -4.263   0.899  -0.557  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.363  -0.319  -0.525  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.926  -1.274   0.489  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.012   0.137  -0.044  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.005  -0.973   0.048  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.215  -0.448   0.501  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.983   0.485  -0.154  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.578   0.914  -1.271  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.264   1.011   0.381  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.382   0.028   0.347  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.620   0.729   0.911  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.698  -0.578  -0.968  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.208   0.627  -1.088  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.579   1.097   0.490  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.830   1.771  -1.056  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.324  -0.787  -1.527  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.871  -0.855   1.496  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.293  -2.190   0.470  1.00  0.00           H  
HETATM   19  H7  UNL     1      -4.980  -1.496   0.220  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.127   0.554   0.977  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.680   0.964  -0.697  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.349  -1.710   0.831  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.883  -1.511  -0.916  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.545   1.942  -0.165  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.155   1.335   1.455  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.120  -0.801   1.059  1.00  0.00           H  
HETATM   27  H15 UNL     1       5.179   0.082   1.623  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.267   0.997   0.048  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.360   1.687   1.413  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.743  -1.693  -0.908  1.00  0.00           H  
HETATM   31  H19 UNL     1       2.889  -0.357  -1.712  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.693  -0.268  -1.364  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END
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SMILES for #<Metabolite:0x00007f9238f972a8>

CC(C)CCOC(=O)CC(C)C
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INCHI for #<Metabolite:0x00007f9238f972a8>

InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
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Synonyms
ValueSource
Isopentyl isopentanoic acidGenerator
3-Methylbutanoic acid 3-methylbutyl esterHMDB
3-Methylbutyl 3-methylbutanoateHMDB
3-Methylbutyl 3-methylbutyrateHMDB
3-Methylbutyl isovalerateHMDB
Apple essenceHMDB
Apple oilHMDB
Butanoic acid, 3-methyl-, 3-methylbutyl esterHMDB
FEMA 2085HMDB
iso-Amyl isovalerateHMDB
Isoamyl 3-methylbutanoateHMDB
Isoamyl 3-methylbutyrateHMDB
Isoamyl isopentanoateHMDB
Isoamyl isovalerateHMDB
Isoamyl isovalerianateHMDB
Isoamyl valerianateHMDB
Isopentyl 3-methylbutanoateHMDB
Isopentyl 3-methylbutyrateHMDB
Isopentyl alcohol, isovalerateHMDB
Isopentyl isovalerateHMDB
Isovaleric acid, isopentyl esterHMDB
SolusterolHMDB
Molecular FormulaC10H20O2
Average Mass172.2646
Monoisotopic Mass172.146329884
IUPAC Name3-methylbutyl 3-methylbutanoate
Traditional Nameapple oil
CAS Registry NumberNot Available
SMILES
CC(C)CCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
InChI KeyXINCECQTMHSORG-UHFFFAOYSA-N