MiMeDB: Showing metabocard for Isopentyl isovalerate (MMDBc0047720)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:33 UTC

Update Date

2024-04-30 20:29:01 UTC

Metabolite ID

MMDBc0047720

Metabolite Identification

Common Name

Isopentyl isovalerate

Description

Isopentyl 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

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

Synonyms

Value	Source
Isopentyl isopentanoic acid	Generator
3-Methylbutanoic acid 3-methylbutyl ester	HMDB
3-Methylbutyl 3-methylbutanoate	HMDB
3-Methylbutyl 3-methylbutyrate	HMDB
3-Methylbutyl isovalerate	HMDB
Apple essence	HMDB
Apple oil	HMDB
Butanoic acid, 3-methyl-, 3-methylbutyl ester	HMDB
FEMA 2085	HMDB
iso-Amyl isovalerate	HMDB
Isoamyl 3-methylbutanoate	HMDB
Isoamyl 3-methylbutyrate	HMDB
Isoamyl isopentanoate	HMDB
Isoamyl isovalerate	HMDB
Isoamyl isovalerianate	HMDB
Isoamyl valerianate	HMDB
Isopentyl 3-methylbutanoate	HMDB
Isopentyl 3-methylbutyrate	HMDB
Isopentyl alcohol, isovalerate	HMDB
Isopentyl isovalerate	HMDB
Isovaleric acid, isopentyl ester	HMDB
Solusterol	HMDB

Molecular Formula

C₁₀H₂₀O₂

Average Mass

172.2646

Monoisotopic Mass

172.146329884

IUPAC Name

3-methylbutyl 3-methylbutanoate

Traditional Name

apple oil

CAS Registry Number

Not 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 Key

XINCECQTMHSORG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:31727 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	3.38	ALOGPS
logP	2.97	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	20.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-85cd3d65446dc9af8115	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fu-9000000000-2a19de7644662f7b1eb3	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-85cd3d65446dc9af8115	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fu-9000000000-2a19de7644662f7b1eb3	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-e77844544f858ff2970e	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-6900000000-5e893155c04acdbd44b5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-7a142ffa7df10eb190b1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-2263caba0aae6000ab6a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-7900000000-62a2de36f13945cf6698	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9600000000-ee2ea0da51bfd61361a1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9100000000-c65e37ddcd0b1503c88e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9300000000-791be8c812fdc65ef64d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9000000000-8b4ea5b9e875de9ec522	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5202fbc709cf8d1365a3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-30e7ef93fc48bb2af353	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0feb-9500000000-eff626732f3546eb0f4a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-cb85a887003656158795	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9000000000-7fd51ed37d362ffdad27	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Shoot	Mentha aquatica	FooDB	31437929
Plant	Essential oil	Mentha spicata	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0030029

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001327

KNApSAcK ID

Not Available

Chemspider ID

12093

KEGG Compound ID

C12289

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12613

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isopentyl isovalerate (MMDBc0047720)

MOL for #<Metabolite:0x00007fecb2f69090>

3D MOL for #<Metabolite:0x00007fecb2f69090>

3D SDF for #<Metabolite:0x00007fecb2f69090>

3D-SDF for #<Metabolite:0x00007fecb2f69090>

PDB for #<Metabolite:0x00007fecb2f69090>

3D PDB for #<Metabolite:0x00007fecb2f69090>

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Structure for #<Metabolite:0x00007fecb2f69090>

3D Structure for #<Metabolite:0x00007fecb2f69090>