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Showing metabocard for Ethyl butyrate (HMDB0033889)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:39:46 UTC
Update Date2023-02-21 17:23:44 UTC
HMDB IDHMDB0033889
Secondary Accession Numbers
  • HMDB33889
Metabolite Identification
Common NameEthyl butyrate
DescriptionEthyl butyrate, also known as ethyl butanoate, or butyric ether, is an ester with the chemical formula CH3CH2CH2COOCH2CH3, with one oxygen having a double bond. It is soluble in propylene glycol, paraffin oil and kerosene. Ethyl butyrate is present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Ethyl butyrate is a flavouring ingredient and it can be synthesized by reacting ethanol and butyric acid. This is a condensation reaction, meaning water is produced in the reaction as a byproduct.
Structure
Data?1677000224
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033889 (Ethyl butyrate)


  Mrv1652305271900112D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2227    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033889 (Ethyl butyrate)

HMDB0033889
     RDKit          3D
Ethyl butyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.4569    0.0578   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.3387   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2297    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0719    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    1.2460    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.8255   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.4281   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.0547    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.7733   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.0019   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.1706    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.4184   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1585   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2804    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.2887    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.3675   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -1.3412   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.0275    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -0.5975    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.1193    0.4632 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0033889 (Ethyl butyrate)


  Mrv1652305271900112D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2227    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033889

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
OBNCKNCVKJNDBV-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.242371345550172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl butanoate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4244608083333332

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032015147854505

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.389300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl butyrate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033889 (Ethyl butyrate)

HMDB0033889
     RDKit          3D
Ethyl butyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.4569    0.0578   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.3387   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2297    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0719    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    1.2460    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.8255   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.4281   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.0547    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.7733   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.0019   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.1706    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.4184   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1585   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2804    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.2887    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.3675   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -1.3412   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.0275    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -0.5975    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.1193    0.4632 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0033889 (Ethyl butyrate)

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       3.286   2.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   3.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   2.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   3.052   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.287   4.592   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.621   2.282   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.955   3.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   2.282   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0033889 (Ethyl butyrate)

COMPND    HMDB0033889
HETATM    1  C1  UNL     1      -3.457   0.058  -0.132  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.013   0.339  -0.529  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.060  -0.230   0.515  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.317   0.072   0.078  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.757   1.246   0.254  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.173  -0.826  -0.511  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.488  -0.428  -0.896  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.301   0.055   0.269  1.00  0.00           C  
HETATM    9  H1  UNL     1      -4.154   0.773  -0.594  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.665  -1.002  -0.393  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.547   0.171   0.986  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.907   1.418  -0.660  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.796  -0.158  -1.515  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.224   0.280   1.475  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.277  -1.289   0.644  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.469   0.367  -1.663  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.961  -1.341  -1.329  1.00  0.00           H  
HETATM   18  H10 UNL     1       4.385  -0.028   0.001  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.163  -0.597   1.153  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.087   1.119   0.463  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0033889 (Ethyl butyrate)

CCCC(=O)OCC
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INCHI for HMDB0033889 (Ethyl butyrate)

InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Butanoic acid ethyl esterChEBI
Butyric acid ethyl esterChEBI
Ethyl 1-butyrateChEBI
Ethyl butanoateChEBI
Ethyl ester OF butanoic acidChEBI
Ethyl N-butanoateChEBI
Ethyl N-butyrateChEBI
N-Butyric acid ethyl esterChEBI
Butanoate ethyl esterGenerator
Butyrate ethyl esterGenerator
Ethyl 1-butyric acidGenerator
Ethyl butanoic acidGenerator
Ethyl ester OF butanoateGenerator
Ethyl N-butanoic acidGenerator
Ethyl N-butyric acidGenerator
N-Butyrate ethyl esterGenerator
Ethyl butyric acidGenerator
Butyric esterHMDB
Butyric etherHMDB
FEMA 2427HMDB
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Nameethyl butanoate
Traditional Nameethyl butyrate
CAS Registry Number105-54-4
SMILES
CCCC(=O)OCC
InChI Identifier
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
InChI KeyOBNCKNCVKJNDBV-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-93.3 °CNot Available
Boiling Point120.00 to 121.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.9 mg/mL at 20 °CNot Available
LogP1.804 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP1.8ALOGPS
logP1.42ChemAxon
logS-0.99ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.39 m³·mol⁻¹ChemAxon
Polarizability13.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+123.85331661259
DarkChem[M-H]-120.30831661259
DeepCCS[M+H]+127.93230932474
DeepCCS[M-H]-126.03730932474
DeepCCS[M-2H]-161.48930932474
DeepCCS[M+Na]+135.92430932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-133.832859911
AllCCS[M+HCOO]-137.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl butyrateCCCC(=O)OCC1026.9Standard polar33892256
Ethyl butyrateCCCC(=O)OCC784.7Standard non polar33892256
Ethyl butyrateCCCC(=O)OCC816.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-00g3-9000000000-78bbe008aa184177c5ca2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-00du-9000000000-5cfbe6fd33a8e1accffd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-00du-9000000000-c6cfb5c94d0be8f6153a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-0096-9000000000-8f2e75f476f548f5d68d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-00g3-9000000000-78bbe008aa184177c5ca2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-00du-9000000000-5cfbe6fd33a8e1accffd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-00du-9000000000-c6cfb5c94d0be8f6153a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl butyrate EI-B (Non-derivatized)splash10-0096-9000000000-8f2e75f476f548f5d68d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-681e8d0e7e97ea57bfbb2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0096-9000000000-92f15d6d1e57255a34782015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl butyrate 35V, Positive-QTOFsplash10-0002-9200000000-3568e345aee8469c29942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl butyrate 35V, Negative-QTOFsplash10-03di-0900000000-32a00a5f041be990cde02021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 10V, Positive-QTOFsplash10-014i-7900000000-ea02ea57673f2490b51a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 20V, Positive-QTOFsplash10-00xs-9100000000-df0b54ac1fa8525b11342015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 40V, Positive-QTOFsplash10-002f-9000000000-7cbb94a53431764f494f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 10V, Negative-QTOFsplash10-014i-9800000000-8c3309a6f50be5bc01722015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 20V, Negative-QTOFsplash10-014i-9200000000-66220671a69653c03e792015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 40V, Negative-QTOFsplash10-00kg-9000000000-4d7029f372de06bbfb662015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 10V, Negative-QTOFsplash10-00kk-9100000000-04d594827ffb1ee4fcf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 20V, Negative-QTOFsplash10-014i-9000000000-79ee53f899ebd32622e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 40V, Negative-QTOFsplash10-014l-9000000000-caf247292d3074b4c7f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 10V, Positive-QTOFsplash10-00dl-9000000000-d9c4257770ffe04a8c1f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 20V, Positive-QTOFsplash10-0006-9000000000-943b0d60015b8b4d4e422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-6c6087ea2f0351280d9e2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified473.492 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified3997.418 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected and Quantified2505.202 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Crohn's disease		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Ulcerative colitis		 details
FecesDetected and Quantified0.0000086 (0-0.000362) nmol/g wet fecesNot SpecifiedNot Specified
Irritable bowel syndrome		 details
FecesDetected and Quantified0.000189 (0-0.00279) nmol/g wet fecesNot SpecifiedNot Specified
Ulcerative colitis		 details
FecesDetected and Quantified0.000396 (0.000034-0.00324) nmol/g wet fecesNot SpecifiedNot Specified
Crohns disease		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Walton C, Fowler DP, Turner C, Jia W, Whitehead RN, Griffiths L, Dawson C, Waring RH, Ramsden DB, Cole JA, Cauchi M, Bessant C, Hunter JO: Analysis of volatile organic compounds of bacterial origin in chronic gastrointestinal diseases. Inflamm Bowel Dis. 2013 Sep;19(10):2069-78. doi: 10.1097/MIB.0b013e31829a91f6. [PubMed:23867873 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Nonalcoholic fatty liver disease
  1. 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 ]
Crohn's disease
  1. Walton C, Fowler DP, Turner C, Jia W, Whitehead RN, Griffiths L, Dawson C, Waring RH, Ramsden DB, Cole JA, Cauchi M, Bessant C, Hunter JO: Analysis of volatile organic compounds of bacterial origin in chronic gastrointestinal diseases. Inflamm Bowel Dis. 2013 Sep;19(10):2069-78. doi: 10.1097/MIB.0b013e31829a91f6. [PubMed:23867873 ]
Irritable bowel syndrome
  1. Walton C, Fowler DP, Turner C, Jia W, Whitehead RN, Griffiths L, Dawson C, Waring RH, Ramsden DB, Cole JA, Cauchi M, Bessant C, Hunter JO: Analysis of volatile organic compounds of bacterial origin in chronic gastrointestinal diseases. Inflamm Bowel Dis. 2013 Sep;19(10):2069-78. doi: 10.1097/MIB.0b013e31829a91f6. [PubMed:23867873 ]
Autism
  1. 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
  1. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012082
KNApSAcK IDC00050446
Chemspider ID7475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl_butyrate
METLIN IDNot Available
PubChem Compound7762
PDB IDNot Available
ChEBI ID88764
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029872
Good Scents IDrw1004792
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.