MiMeDB: Showing metabocard for Butyl 2-methyl butanoate (MMDBc0033406)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:14 UTC

Update Date

2024-04-30 20:08:18 UTC

Metabolite ID

MMDBc0033406

Metabolite Identification

Common Name

Butyl 2-methyl butanoate

Description

Butyl 2-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Butyl 2-methylbutanoate.

Structure

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

HMDB0039216
     RDKit          3D
Butyl 2-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.4379   -0.1869   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.5147   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -0.0502    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.3271    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.3429    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.2506    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -0.4618    1.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.9395   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.4724   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    0.7359    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.6933    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -0.9823   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    0.7634   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -0.1657   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.6062   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.0846   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.0300    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5840    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.4085    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.0964    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.0170   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.9537   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.7396   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -0.6479   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.2500    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.2490   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.0433    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -1.3929   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.8600   -0.1366 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
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 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

HMDB0039216
     RDKit          3D
Butyl 2-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.4379   -0.1869   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.5147   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -0.0502    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.3271    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.3429    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.2506    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -0.4618    1.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.9395   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.4724   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    0.7359    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.6933    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -0.9823   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    0.7634   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -0.1657   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.6062   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.0846   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.0300    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5840    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.4085    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.0964    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.0170   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.9537   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.7396   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -0.6479   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.2500    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.2490   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.0433    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -1.3929   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.8600   -0.1366 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
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 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

COMPND    HMDB0039216
HETATM    1  C1  UNL     1      -4.438  -0.187  -0.881  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.982  -0.515  -0.585  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.684  -0.050   0.824  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.262  -0.327   1.224  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.341   0.343   0.352  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.019   0.251   0.504  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.449  -0.462   1.462  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.986   0.939  -0.391  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.800   0.472  -1.797  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.387   0.736   0.122  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.795  -0.693   0.196  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.091  -0.982  -0.427  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.741   0.763  -0.386  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.651  -0.166  -1.960  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.823  -1.606  -0.688  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.377   0.085  -1.296  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.892   1.030   0.942  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.334  -0.584   1.548  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.028  -1.409   1.250  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.088   0.096   2.230  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.728   2.017  -0.355  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.493   0.954  -2.495  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.767   0.740  -2.107  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.841  -0.648  -1.859  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.546   1.250   1.090  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.085   1.249  -0.601  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.797  -1.043   1.269  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.179  -1.393  -0.364  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.860  -0.860  -0.137  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   21
CONECT    9   22   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END

HMDB0039216
     RDKit          3D
Butyl 2-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.4379   -0.1869   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.5147   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -0.0502    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.3271    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.3429    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.2506    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -0.4618    1.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.9395   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.4724   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    0.7359    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.6933    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -0.9823   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    0.7634   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -0.1657   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.6062   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.0846   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.0300    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5840    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.4085    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.0964    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.0170   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.9537   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.7396   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -0.6479   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.2500    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.2490   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.0433    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -1.3929   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.8600   -0.1366 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
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 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

Synonyms

Value	Source
Butyl 2-methylbutanoic acid	Generator
alpha-Butyl 2-methylbutylate	HMDB
Butanoic acid, 2-methyl-, butyl ester	HMDB
Butyl 2-methylbutyrate	HMDB
BUTYL-2-methylbutyrATE	HMDB
Butyric acid, 2-methyl-, butyl ester	HMDB
FEMA 3393	HMDB
N-Butyl 2-methyl butyrate	HMDB
N-Butyl 2-methylbutyrate	HMDB
N-Butyl-2-methylbutyrate	HMDB
Butyl 2-methyl-butanoic acid	Generator

Molecular Formula

C₉H₁₈O₂

Average Mass

158.238

Monoisotopic Mass

158.13067982

IUPAC Name

butyl 2-methylbutanoate

Traditional Name

butyl 2-methylbutanoate

CAS Registry Number

15706-73-7

SMILES

CCCCOC(=O)C(C)CC

InChI Identifier

InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3

InChI Key

OTKQNSSMCDLVQV-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

Wax monoesters (LMFA07010507 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.93	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-7.1	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	45.09 m³·mol⁻¹	ChemAxon
Polarizability	19.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-0a4i-9100000000-bfda478a0239c2a9e67c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-bfda478a0239c2a9e67c	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9100000000-111244533db47281dffc	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	splash10-0a4i-6900000000-f75dc87b2eb5ab79d4e8	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-8f2a80b06d3d23536075	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c75629eeca951388a3ee	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-310c3afd41353c000e2b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-7900000000-2a8bccafc298d3f45857	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-bddee99583b503b864df	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9200000000-4fea9b295fca4a489793	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-66d8bc8b23c87d83c9b0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-ba4d2605a36730a2ae09	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pba-5900000000-75d66d01060844afa2e1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k92-9800000000-068cd3520e1589468c2e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-9200000000-ca1775f2d9dae3ee28d4	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
Celiac disease	Slight Increase	Association	Human Feces	HMDB	21970810

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	Malus pumila	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected and Quantified	0	61889.896	nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Feces	Detected and Quantified	0	37285.608	nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	23454028

External Links

HMDB ID

HMDB0039216

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018748

KNApSAcK ID

C00052985

Chemspider ID

55692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61812

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 Butyl 2-methyl butanoate (MMDBc0033406)

MOL for #<Metabolite:0x00007fd12c511eb8>

3D MOL for #<Metabolite:0x00007fd12c511eb8>

3D SDF for #<Metabolite:0x00007fd12c511eb8>

3D-SDF for #<Metabolite:0x00007fd12c511eb8>

PDB for #<Metabolite:0x00007fd12c511eb8>

3D PDB for #<Metabolite:0x00007fd12c511eb8>

SMILES for #<Metabolite:0x00007fd12c511eb8>

INCHI for #<Metabolite:0x00007fd12c511eb8>

Structure for #<Metabolite:0x00007fd12c511eb8>

3D Structure for #<Metabolite:0x00007fd12c511eb8>