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Showing metabocard for Methyl butyrate (HMDB0033890)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:39:50 UTC
Update Date2023-02-21 17:23:44 UTC
HMDB IDHMDB0033890
Secondary Accession Numbers
  • HMDB33890
Metabolite Identification
Common NameMethyl butyrate
DescriptionMethyl butyrate belongs to the class of organic compounds known as organic acid methyl esters. Organic acid methyl esters are compounds containing an organic acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R= aliphatic tail or organyl group and R'=methyl group. Methyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1677000224
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033890 (Methyl butyrate)


  Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
   -3.0250    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.5339    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033890 (Methyl butyrate)

HMDB0033890
     RDKit          3D
Methyl butyrate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2166    0.6893   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.6638   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.0318    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.1023   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.8865   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3250    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4992    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    1.4142    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.1229   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.6591    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.7587   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.4089   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -2.0390   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -1.1386    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.0717    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.3052    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.9634   -0.7636 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0033890 (Methyl butyrate)


  Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
   -3.0250    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.5339    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033890

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

> <INCHI_KEY>
UUIQMZJEGPQKFD-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.328013593526935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl butanoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.0676528536666665

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023872450206271

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.640700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl butyrate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033890 (Methyl butyrate)

HMDB0033890
     RDKit          3D
Methyl butyrate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2166    0.6893   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.6638   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.0318    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.1023   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.8865   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3250    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4992    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    1.4142    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.1229   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.6591    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.7587   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.4089   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -2.0390   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -1.1386    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.0717    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.3052    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.9634   -0.7636 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0033890 (Methyl 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      -5.647   2.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.313   3.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.979   2.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.646   3.190   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.312   2.420   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.022   3.190   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.646   4.730   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0033890 (Methyl butyrate)

COMPND    HMDB0033890
HETATM    1  C1  UNL     1      -2.217   0.689  -0.098  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.706  -0.664  -0.452  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.423  -1.032   0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.682  -0.102  -0.085  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.553   0.887  -0.847  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.926  -0.325   0.483  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.047   0.499   0.246  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.465   1.414   0.209  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.748   1.123  -0.982  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.997   0.659   0.716  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.582  -0.759  -1.562  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.473  -1.409  -0.165  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.124  -2.039  -0.167  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.542  -1.139   1.309  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.999  -0.072   0.293  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.064   1.305   0.986  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.006   0.963  -0.764  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6    7
CONECT    7   15   16   17
END
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SMILES for HMDB0033890 (Methyl butyrate)

CCCC(=O)OC
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INCHI for HMDB0033890 (Methyl butyrate)

InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl butyric acidGenerator
Butanoic acid, methyl esterHMDB
Butyric acid, methyl esterHMDB
Methyl butanoateHMDB
Methyl ester OF butanoic acidHMDB
Methyl N-butanoateHMDB
Methyl N-butyrateHMDB
N-Butyric acid methyl esterHMDB
Methyl butanoic acidGenerator
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Namemethyl butanoate
Traditional Namemethyl butyrate
CAS Registry Number623-42-7
SMILES
CCCC(=O)OC
InChI Identifier
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChI KeyUUIQMZJEGPQKFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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 Descriptors
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-95 °CNot Available
Boiling Point102.00 to 103.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility15 mg/mL at 25 °CNot Available
LogP1.29Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility28.2 g/LALOGPS
logP1.22ALOGPS
logP1.07ChemAxon
logS-0.56ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.64 m³·mol⁻¹ChemAxon
Polarizability11.33 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]+119.9831661259
DarkChem[M-H]-115.55331661259
DeepCCS[M+H]+129.48530932474
DeepCCS[M-H]-126.71930932474
DeepCCS[M-2H]-162.6530932474
DeepCCS[M+Na]+137.86530932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+131.932859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-136.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.26 minutes32390414
Predicted by Siyang on May 30, 202212.8759 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.19 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid36.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1703.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid466.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid175.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid317.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid133.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid451.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid556.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)115.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1018.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid370.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1113.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate549.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA440.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water89.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl butyrateCCCC(=O)OC975.0Standard polar33892256
Methyl butyrateCCCC(=O)OC696.1Standard non polar33892256
Methyl butyrateCCCC(=O)OC750.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-00dl-9000000000-b0683e7f6a55b4e40d112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-006x-9000000000-baf5efad57ba73b6f4512017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-00di-9000000000-8a7acd9e42c22517c60d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-00dl-9000000000-ba948fad382703d250d82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-00dl-9000000000-b0683e7f6a55b4e40d112018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-006x-9000000000-baf5efad57ba73b6f4512018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-00di-9000000000-8a7acd9e42c22517c60d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl butyrate EI-B (Non-derivatized)splash10-00dl-9000000000-ba948fad382703d250d82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-222b7c045b577f2de54b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-122de4bce74db46c68942015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 10V, Positive-QTOFsplash10-0uk9-9500000000-037f1e696a0e37e256962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 20V, Positive-QTOFsplash10-0uk9-9300000000-e1a18db6742d2c6fc57d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 40V, Positive-QTOFsplash10-002f-9000000000-17e524f7ae58820209152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 10V, Negative-QTOFsplash10-0udi-5900000000-5bf8de569c9c932dd3602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 20V, Negative-QTOFsplash10-0uxr-9600000000-322a87e75805219758f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 40V, Negative-QTOFsplash10-00kf-9000000000-b99fba8bb3d3a454fe412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 10V, Negative-QTOFsplash10-0uxr-8900000000-44a688d05a923b3b1d262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 20V, Negative-QTOFsplash10-014i-9100000000-581fb70c1657489797812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 40V, Negative-QTOFsplash10-014i-9000000000-3624a09d033098478f322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 10V, Positive-QTOFsplash10-006x-9100000000-071022110539e0c3f4c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 20V, Positive-QTOFsplash10-052f-9000000000-147347d09fa84acbae272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-401bbcf7e51a6745202d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 Quantified0-94224.744 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified936.699 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified4533.362 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified4079.7 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0.000108 (0-0.000323) nmol/g wet fecesNot SpecifiedNot Specified
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor 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)BothAutism details
FecesDetected and Quantified0.000069 (0-0.000774) nmol/g wet fecesNot SpecifiedNot Specified
Ulcerative colitis		 details
FecesDetected and Quantified0.000294 (0.000059-0.00112) nmol/g wet fecesNot SpecifiedNot Specified
Crohns disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Crohn's disease		 details
FecesDetected and Quantified0-473702.0925 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 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 ]
  3. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
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 ]
Diarrhoea predominant irritable bowel syndrome
  1. 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 ]
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 ]
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 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
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 IDFDB012084
KNApSAcK IDC00050481
Chemspider ID11680
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl butyrate
METLIN IDNot Available
PubChem Compound12180
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029891
Good Scents IDrw1008721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
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.