MiMeDB: Showing metabocard for Isobutyl hexanoate (MMDBc0047715)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:20 UTC

Update Date

2025-01-16 04:02:33 UTC

Metabolite ID

MMDBc0047715

Metabolite Identification

Common Name

Isobutyl hexanoate

Description

2-Methylpropyl hexanoate is found in pepper (spice). 2-Methylpropyl hexanoate is used in imitation pineapple flavourin

Structure

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

HMDB0036228
     RDKit          3D
2-Methylpropyl hexanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0499    1.0227   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.4862   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.9942    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.3879    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.8352    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2737    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.5492    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.5778    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.1039    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0987    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.8791    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.6930   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.4698   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.3529   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4039    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.8368   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.9500   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6909    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.1076    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.7106    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.6575   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.5136    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -1.9484    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.7457   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.7669    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.5434    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1540    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.4448   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.5356    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.6001   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.4068   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.7919   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
  2 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

HMDB0036228
     RDKit          3D
2-Methylpropyl hexanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0499    1.0227   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.4862   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.9942    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.3879    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.8352    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2737    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.5492    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.5778    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.1039    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0987    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.8791    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.6930   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.4698   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.3529   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4039    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.8368   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.9500   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6909    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.1076    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.7106    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.6575   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.5136    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -1.9484    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.7457   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.7669    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.5434    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1540    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.4448   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.5356    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.6001   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.4068   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.7919   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
  2 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                                 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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   12                                                       
CONECT    9    2    3    8                                                  
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0036228
HETATM    1  C1  UNL     1       4.050   1.023  -0.965  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.989  -0.486  -1.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.223  -0.994   0.198  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.839  -0.388   0.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.002  -0.835   1.307  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.350  -0.274   1.286  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.153  -0.549   2.184  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.837   0.578   0.307  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.129   1.104   0.302  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.234   0.099   0.258  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.540   0.879   0.260  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.188  -0.693  -1.018  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.268   1.470  -1.604  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.063   1.353  -1.262  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.894   1.404   0.081  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.389  -0.837  -1.904  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.974  -0.950  -1.113  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.783  -0.691   1.101  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.201  -2.108   0.131  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.970   0.711   0.165  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.395  -0.657  -0.832  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.514  -0.514   2.237  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.903  -1.948   1.273  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.225   1.746  -0.603  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.307   1.767   1.179  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.278  -0.543   1.161  1.00  0.00           H  
HETATM   27  H15 UNL     1      -5.388   0.154   0.369  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.664   1.445  -0.665  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.566   1.536   1.172  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.132  -0.600  -1.615  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.365  -0.407  -1.692  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.099  -1.792  -0.803  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END

HMDB0036228
     RDKit          3D
2-Methylpropyl hexanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0499    1.0227   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.4862   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.9942    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.3879    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.8352    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2737    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.5492    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.5778    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.1039    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0987    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.8791    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.6930   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.4698   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.3529   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4039    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.8368   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.9500   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6909    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.1076    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.7106    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.6575   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.5136    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -1.9484    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.7457   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.7669    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.5434    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1540    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.4448   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.5356    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.6001   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.4068   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.7919   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
  2 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
Hexanoic acid 2-methylpropyl ester	ChEBI
Isobutyl caproate	ChEBI
Hexanoate 2-methylpropyl ester	Generator
Isobutyl caproic acid	Generator
2-Methylpropyl hexanoic acid	Generator
2-Methyl-1-propyl caproate	HMDB
FEMA 2202	HMDB
Hexanoic acid, 2-methylpropyl ester	HMDB
Hexanoic acid, isobutyl ester	HMDB
iso-Butyl N-hexanoate	HMDB
Isobutyl hexanoate	HMDB
N-Caproic acid isobutyl ester	HMDB

Molecular Formula

C₁₀H₂₀O₂

Average Mass

172.2646

Monoisotopic Mass

172.146329884

IUPAC Name

2-methylpropyl hexanoate

Traditional Name

2-methylpropyl hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OCC(C)C

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

InChI Key

UXUPPWPIGVTVQI-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:87421 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.2	ChemAxon
logS	-3	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	7	ChemAxon
Refractivity	49.59 m³·mol⁻¹	ChemAxon
Polarizability	21.17 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)	splash10-0a4m-9100000000-83cdb3222e6258087562	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4m-9000000000-2cad1057395421f637d5	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4m-9100000000-83cdb3222e6258087562	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4m-9000000000-2cad1057395421f637d5	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-9100000000-a8e36c9c89d08520f9af	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9600000000-f734de850becb38fc513	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-4d34639d3209ae6fe836	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2364084f8fb6b0fd98fc	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dj-7900000000-54c0ce3f2ad77db61646	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xs-9500000000-682bfea34bf9db6accf0	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0597-9100000000-c36d88fec91b8d5cc4cb	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-de60abec08e0f52e00f5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-cc3fb33a5db698a96b16	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6970b068d9092f487c04	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-9ba6708859b992304dba	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-9000000000-50b54676a94ad671c599	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-60ec3ea3773d01092fe8	2021-09-22	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0036228

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015086

KNApSAcK ID

Not Available

Chemspider ID

7487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7775

PDB ID

Not Available

ChEBI ID

87421

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 Isobutyl hexanoate (MMDBc0047715)

MOL for #<Metabolite:0x00007fca6846b600>

3D MOL for #<Metabolite:0x00007fca6846b600>

3D SDF for #<Metabolite:0x00007fca6846b600>

3D-SDF for #<Metabolite:0x00007fca6846b600>

PDB for #<Metabolite:0x00007fca6846b600>

3D PDB for #<Metabolite:0x00007fca6846b600>

SMILES for #<Metabolite:0x00007fca6846b600>

INCHI for #<Metabolite:0x00007fca6846b600>

Structure for #<Metabolite:0x00007fca6846b600>

3D Structure for #<Metabolite:0x00007fca6846b600>