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Showing metabocard for Ethyl propionate (HMDB0030058)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:34:29 UTC
Update Date2023-02-21 17:19:26 UTC
HMDB IDHMDB0030058
Secondary Accession Numbers
  • HMDB30058
Metabolite Identification
Common NameEthyl propionate
DescriptionEthyl propanoate, also known as fema 2456, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom, forming an ester group. Ethyl propanoate exists as a solid. It is very hydrophobic, practically insoluble in water, and a relatively neutral molecule. Ethyl propanoate exists in all eukaryotes, ranging from yeast to humans. Ethyl propanoate has been found to be associated with several known diseases as autism, irritable bowel syndrome, ulcerative colitis, and nonalcoholic fatty liver disease; also ethyl propanoate has been linked to the inborn metabolic disorders including celiac disease. As a volatile organic compound, ethyl propionate has been identified as a fecal biomarker of Clostridium difficile infection (PMID:30986230 ).
Structure
Data?1676999966
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030058 (Ethyl propionate)


  Mrv1652305271900122D          

  7  6  0  0  0  0            999 V2000
   -1.4229    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    2.7991    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 HMDB0030058 (Ethyl propionate)

HMDB0030058
     RDKit          3D
Ethyl propionate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6464   -0.1145    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    0.5966   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.6074   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5370    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.6263   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.3222    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.2057   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.0337   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.3250    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.5380    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    1.6484   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.1336   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.2750    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    0.4350    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.2404   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.3265   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.0171    0.1159 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
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0030058 (Ethyl propionate)


  Mrv1652305271900122D          

  7  6  0  0  0  0            999 V2000
   -1.4229    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    2.7991    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>
HMDB0030058

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC

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

> <INCHI_KEY>
FKRCODPIKNYEAC-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.243037146038711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl propanoate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9798921433333334

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029072049330353

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.7883

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030058 (Ethyl propionate)

HMDB0030058
     RDKit          3D
Ethyl propionate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6464   -0.1145    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    0.5966   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.6074   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5370    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.6263   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.3222    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.2057   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.0337   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.3250    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.5380    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    1.6484   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.1336   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.2750    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    0.4350    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.2404   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.3265   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.0171    0.1159 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
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0030058 (Ethyl propionate)

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      -2.656   2.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.990   3.685   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.323   2.915   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.657   3.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.991   2.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.325   3.685   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.657   5.225   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 HMDB0030058 (Ethyl propionate)

COMPND    HMDB0030058
HETATM    1  C1  UNL     1       2.646  -0.115   0.093  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.583   0.597  -0.693  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.338   0.607  -0.078  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.385  -0.537   0.217  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.113  -1.626  -0.093  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.688  -0.322   0.877  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.652   0.206  -0.177  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.003  -1.034  -0.434  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.368  -0.325   1.134  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.571   0.538   0.115  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.891   1.648  -0.854  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.561   0.134  -1.713  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.100  -1.275   1.229  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.545   0.435   1.700  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.467  -0.240  -1.169  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.519   1.327  -0.268  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.718  -0.017   0.116  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   13   14
CONECT    7   15   16   17
END
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SMILES for HMDB0030058 (Ethyl propionate)

CCOC(=O)CC
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INCHI for HMDB0030058 (Ethyl propionate)

InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl N-propionateChEBI
Ethyl propanoateChEBI
Propionic acid ethyl esterChEBI
Ethyl N-propionic acidGenerator
Ethyl propanoic acidGenerator
Propionate ethyl esterGenerator
Ethyl propionic acidGenerator
Ethyl ester OF propanoic acidHMDB
EthylpropionateHMDB
FEMA 2456HMDB
Propanoic acid, ethyl esterHMDB
Propionic acid, ethyl esterHMDB
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Nameethyl propanoate
Traditional Nameethyl propionate
CAS Registry Number105-37-3
SMILES
CCOC(=O)CC
InChI Identifier
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
InChI KeyFKRCODPIKNYEAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-73 °CNot Available
Boiling Point98.00 to 100.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19.2 mg/mL at 20 °CNot Available
LogP1.21Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility42.4 g/LALOGPS
logP1.32ALOGPS
logP0.98ChemAxon
logS-0.38ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.79 m³·mol⁻¹ChemAxon
Polarizability11.24 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]+120.231661259
DarkChem[M-H]-115.39731661259
DeepCCS[M+H]+125.11230932474
DeepCCS[M-H]-122.73230932474
DeepCCS[M-2H]-158.86330932474
DeepCCS[M+Na]+133.3430932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+122.232859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.732859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-136.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl propionateCCOC(=O)CC952.1Standard polar33892256
Ethyl propionateCCOC(=O)CC668.8Standard non polar33892256
Ethyl propionateCCOC(=O)CC730.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-4c782cf1377c63ba500b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-0a6r-9000000000-83da16d7f065f5a570952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate CI-B (Non-derivatized)splash10-0fi0-9300000000-bad8e7bc515d11f68c2f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-962010cc2f770c6a55842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-d935c0913c9a0bf2f62a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-4c782cf1377c63ba500b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-0a6r-9000000000-83da16d7f065f5a570952018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate CI-B (Non-derivatized)splash10-0fi0-9300000000-bad8e7bc515d11f68c2f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-962010cc2f770c6a55842018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-d935c0913c9a0bf2f62a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-d8c882e4d6d984b301772016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 10V, Positive-QTOFsplash10-0udi-6900000000-90212ac40c6b51dcdd332016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 20V, Positive-QTOFsplash10-0a4i-9100000000-583d0ba5bc1c26cf40562016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 40V, Positive-QTOFsplash10-0a6r-9000000000-d5f67405fe4a084272742016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 10V, Negative-QTOFsplash10-0zfr-8900000000-d2dbdb7d791de01a1c9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 20V, Negative-QTOFsplash10-0pb9-9200000000-f9a08c68ba5d59c6fb142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 40V, Negative-QTOFsplash10-0a4i-9000000000-a269f0d8c1cbd9733bf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 10V, Negative-QTOFsplash10-00di-9000000000-860495c34826c28eaaf22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 20V, Negative-QTOFsplash10-0ab9-9000000000-24d2d43d3450236218812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 40V, Negative-QTOFsplash10-05fr-9000000000-0df3fbfc7b8116bda2de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 10V, Positive-QTOFsplash10-0a4i-9000000000-0703e8c74bb017f9d44b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 20V, Positive-QTOFsplash10-0a4i-9000000000-50cbf99201531b5b37a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl propionate 40V, Positive-QTOFsplash10-0a4i-9000000000-9d5d9804b8922397377a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified4471.351 (293.738-24315.0103) nmol/g wet fecesChildren (1 - 13 years old)Both
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 Quantified110.968 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified319.848 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified297.00214 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-46606.489 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified2284.632 (718.0271-7376.0971) nmol/g wet fecesChildren (1 - 13 years old)Both
Autism		 details
FecesDetected and Quantified6723.345 (326.376-22193.566) nmol/g wet fecesChildren (1 - 13 years old)Both
Developmental Disorder Not Otherwise Specified		 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 QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Clostridium difficile infection 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 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 (0-0.000039) nmol/g wet fecesNot SpecifiedNot Specified
Irritable bowel syndrome		 details
FecesDetected and Quantified0 (0-0.000587) nmol/g wet fecesNot SpecifiedNot Specified
Ulcerative colitis		 details
FecesDetected and Quantified0.000294 (0.0000098-0.00177) nmol/g wet fecesNot SpecifiedNot Specified
Crohns disease		 details
FecesDetected and Quantified0-259044.613 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac 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 ]
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 ]
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 ]
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 ]
Clostridium difficile infection
  1. Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001366
KNApSAcK IDC00035617
Chemspider ID7463
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl propionate
METLIN IDNot Available
PubChem Compound7749
PDB IDCA1
ChEBI ID41330
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029873
Good Scents IDrw1004931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .