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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:47:25 UTC

Update Date

2023-02-21 17:21:31 UTC

HMDB ID

HMDB0032042

Secondary Accession Numbers

HMDB32042

Metabolite Identification

Common Name

Butyl 3-methylbutanoate

Description

Butyl 3-methylbutanoate is found in alcoholic beverages. Butyl 3-methylbutanoate is used in fruit flavouring. Butyl 3-methylbutanoate is present in apricot, banana, strawberries, Parmesan and gruyere de comte cheeses, white wine, olives, plums, jack fruit, cherimoga and lamb's lettuc

Structure

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

HMDB0032042
     RDKit          3D
Butyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.2712    0.4807   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.0811   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.5150    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.1170   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.3570    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.1456    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.0080   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.2802    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.4643    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0819    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.2578   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.6215    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.2846   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.3852   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.1812   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    0.0482   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.6105    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.3513    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.0536   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.2241    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    1.3637    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.0588    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.5659    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.7477    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.2244   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    0.9809    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.1864   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.0206   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.5605   -1.5820 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
  9 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
  8 22  1  0
  9 23  1  0
 10 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

HMDB0032042
     RDKit          3D
Butyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.2712    0.4807   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.0811   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.5150    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.1170   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.3570    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.1456    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.0080   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.2802    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.4643    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0819    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.2578   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.6215    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.2846   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.3852   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.1812   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    0.0482   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.6105    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.3513    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.0536   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.2241    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    1.3637    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.0588    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.5659    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.7477    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.2244   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    0.9809    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.1864   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.0206   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.5605   -1.5820 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
  9 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
  8 22  1  0
  9 23  1  0
 10 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    HMDB0032042
HETATM    1  C1  UNL     1      -5.271   0.481  -0.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.945  -0.081  -0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.794   0.515   0.354  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.542  -0.117  -0.145  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.377   0.357   0.518  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.865  -0.146   0.155  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.891  -1.008  -0.757  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.134   0.280   0.781  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.270  -0.464   0.147  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.611  -0.082   0.736  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.256  -0.258  -1.334  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.247   0.621   1.075  1.00  0.00           H  
HETATM   13  H2  UNL     1      -6.043  -0.285  -0.241  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.518   1.385  -0.580  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.936  -1.181  -0.204  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.729   0.048  -1.507  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.742   1.611   0.163  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.917   0.351   1.443  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.466   0.054  -1.250  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.581  -1.224   0.016  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.256   1.364   0.777  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.098  -0.059   1.854  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.170  -1.566   0.323  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.867  -0.748   1.583  1.00  0.00           H  
HETATM   25  H14 UNL     1       5.359  -0.224  -0.097  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.553   0.981   1.041  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.929  -1.186  -1.886  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.291   0.021  -1.656  1.00  0.00           H  
HETATM   29  H18 UNL     1       2.557   0.561  -1.582  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   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0032042
     RDKit          3D
Butyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.2712    0.4807   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.0811   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.5150    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.1170   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.3570    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.1456    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.0080   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.2802    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.4643    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0819    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.2578   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.6215    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.2846   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.3852   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.1812   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    0.0482   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.6105    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.3513    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.0536   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.2241    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    1.3637    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.0588    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.5659    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.7477    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.2244   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    0.9809    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.1864   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.0206   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.5605   -1.5820 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
  9 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
  8 22  1  0
  9 23  1  0
 10 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl 3-methylbutanoic acid	Generator
1-Butyl isovalerate	HMDB
Butanoic acid, 3-methyl-, butyl ester	HMDB
Butyl 3-methylbutyrate	HMDB
Butyl isopentanoate	HMDB
Butyl isovalerate	HMDB
Butyl isovalerianate	HMDB
FEMA 2218	HMDB
N-Butyl 3-methylbutanoate	HMDB
N-Butyl isopentanoate	HMDB
N-Butyl isovalerate	HMDB
1-Methylbutyl 3-methylbutanoic acid	Generator

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

butyl 3-methylbutanoate

Traditional Name

butyl isovalerate

CAS Registry Number

109-19-3

SMILES

CCCCOC(=O)CC(C)C

InChI Identifier

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

InChI Key

AYWJSCLAAPJZEF-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 (LMFA07010652 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0032042)
Urine (HMDB: HMDB0032042)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032042)

Source

Endogenous

Endogenous (HMDB: HMDB0032042)

Plant

Plant (HMDB: HMDB0032042)

Animal

Animal (HMDB: HMDB0032042)

Exogenous

Food

Food (HMDB: HMDB0032042)

Fruit

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032042)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032042)

Cellular process

Cell signaling (HMDB: HMDB0032042)

Biochemical process

Lipid transport (HMDB: HMDB0032042)

Role

Biological role

Energy storage (HMDB: HMDB0032042)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032042)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	174.00 to 175.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	117.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.177 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.68	ChemAxon
logS	-2.4	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	45.06 m³·mol⁻¹	ChemAxon
Polarizability	19.11 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.937	31661259
DarkChem	[M-H]-	134.064	31661259
DeepCCS	[M+H]+	144.758	30932474
DeepCCS	[M-H]-	141.771	30932474
DeepCCS	[M-2H]-	178.747	30932474
DeepCCS	[M+Na]+	154.129	30932474
AllCCS	[M+H]+	139.7	32859911
AllCCS	[M+H-H2O]+	135.9	32859911
AllCCS	[M+NH4]+	143.2	32859911
AllCCS	[M+Na]+	144.2	32859911
AllCCS	[M-H]-	140.4	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	145.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl 3-methylbutanoate	CCCCOC(=O)CC(C)C	1246.7	Standard polar	33892256
Butyl 3-methylbutanoate	CCCCOC(=O)CC(C)C	1025.2	Standard non polar	33892256
Butyl 3-methylbutanoate	CCCCOC(=O)CC(C)C	1066.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4u-9000000000-8dd1d91769ff865eda84	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4u-9000000000-8dd1d91769ff865eda84	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9000000000-d17977361e54b8e87f0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 10V, Positive-QTOF	splash10-0a4i-7900000000-56a693e9b0e01cb69a7d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Positive-QTOF	splash10-0a4i-9100000000-ed0591535377a7fcae4e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-8b87a907dc105a162036	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 10V, Negative-QTOF	splash10-0a59-8900000000-d73b5432a01d094413aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0pc0-9500000000-8c1b5d82216ce8322121	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Negative-QTOF	splash10-0a59-9100000000-fba64091fe32ab005fe0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 10V, Negative-QTOF	splash10-00di-9100000000-0a6e4474d845a7310073	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0532-9200000000-30e52c66b3e5790600cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Negative-QTOF	splash10-00kf-9000000000-c9a73ffc73f3fbec52dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 10V, Positive-QTOF	splash10-0a4i-9200000000-114693636fc854bd33ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Positive-QTOF	splash10-052o-9000000000-10d17cf18ec103ac67c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-18bb30ea4bd838e8de13	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Feces	Detected and Quantified	63.196 (0-358.110) nmol/g wet feces	Children (1 - 13 years old)	Both	Normal	24130822	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected and Quantified	63.196 nmol/g wet feces	Adult (>18 years old)	Both	Immunoglobulin A nephropathy	24922509	details
Feces	Detected and Quantified	84.261 nmol/g wet feces	Adult (>18 years old)	Both	Immunoglobulin A nephropathy	24922509	details
Feces	Detected and Quantified	84.261 (0-400.241) nmol/g wet feces	Children (1 - 13 years old)	Both	Autism	24130822	details
Feces	Detected and Quantified	84.261 (0-315.980) nmol/g wet feces	Children (1 - 13 years old)	Both	Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Diarrhea-predominant IBS	23516449	details

Associated Disorders and Diseases

Disease References

Nonalcoholic fatty liver disease
Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Immunoglobulin A nephropathy
De Angelis M, Montemurno E, Piccolo M, Vannini L, Lauriero G, Maranzano V, Gozzi G, Serrazanetti D, Dalfino G, Gobbetti M, Gesualdo L: Microbiota and metabolome associated with immunoglobulin A nephropathy (IgAN). PLoS One. 2014 Jun 12;9(6):e99006. doi: 10.1371/journal.pone.0099006. eCollection 2014. [PubMed:24922509 ]
Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

161950 (Immunoglobulin A nephropathy)
209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008746

KNApSAcK ID

C00055749

Chemspider ID

7693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7981

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1029431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. 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 3-methylbutanoate (HMDB0032042)

MOL for HMDB0032042 (Butyl 3-methylbutanoate)

3D MOL for HMDB0032042 (Butyl 3-methylbutanoate)

3D SDF for HMDB0032042 (Butyl 3-methylbutanoate)

3D-SDF for HMDB0032042 (Butyl 3-methylbutanoate)

PDB for HMDB0032042 (Butyl 3-methylbutanoate)

3D PDB for HMDB0032042 (Butyl 3-methylbutanoate)

SMILES for HMDB0032042 (Butyl 3-methylbutanoate)

INCHI for HMDB0032042 (Butyl 3-methylbutanoate)

Structure for HMDB0032042 (Butyl 3-methylbutanoate)

3D Structure for HMDB0032042 (Butyl 3-methylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra