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Showing metabocard for Propyl propionate (HMDB0030059)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:34:29 UTC
Update Date2023-02-21 17:19:27 UTC
HMDB IDHMDB0030059
Secondary Accession Numbers
  • HMDB30059
Metabolite Identification
Common NamePropyl propionate
DescriptionPropyl propionate 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). Propyl propionate is a sweet, bitter, and chemical tasting compound. Propyl propionate has been detected, but not quantified in, a few different foods, such as apples (Malus pumila), black elderberries (Sambucus nigra), and sweet cherries (Prunus avium). This could make propyl propionate a potential biomarker for the consumption of these foods. Propyl propionate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Propyl propionate, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohn's disease, and nonalcoholic fatty liver disease; propyl propionate has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on Propyl propionate.
Structure
Data?1676999967
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030059 (Propyl propionate)


  Mrv0541 05061304592D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0030059 (Propyl propionate)

HMDB0030059
     RDKit          3D
Propyl propionate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5221    0.4593    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    1.0710    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.0609   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.5008   -0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.3554   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.6085   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.2009   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.9484   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.6492    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    0.8108   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.7512    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.6911   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.6863    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.6400    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.7400   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.7997    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    0.8792   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.6690   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.5539    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -1.6251   -1.3794 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  2  0
  5  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 HMDB0030059 (Propyl propionate)


  Mrv0541 05061304592D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030059

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)CC

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

> <INCHI_KEY>
MCSINKKTEDDPNK-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.369726029077096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl propanoate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.5024145383333334

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0296563317377805

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.3123

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030059 (Propyl propionate)

HMDB0030059
     RDKit          3D
Propyl propionate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5221    0.4593    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    1.0710    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.0609   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.5008   -0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.3554   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.6085   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.2009   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.9484   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.6492    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    0.8108   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.7512    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.6911   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.6863    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.6400    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.7400   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.7997    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    0.8792   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.6690   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.5539    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -1.6251   -1.3794 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  2  0
  5  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 HMDB0030059 (Propyl propionate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0030059 (Propyl propionate)

COMPND    HMDB0030059
HETATM    1  C1  UNL     1       3.522   0.459   0.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.168   1.071   0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.152  -0.061  -0.032  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.116   0.501  -0.180  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.217  -0.355  -0.294  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.008  -1.608  -0.257  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.594   0.201  -0.454  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.547  -0.948  -0.548  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.500  -0.649   0.126  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.169   0.811  -0.630  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.986   0.751   1.193  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.102   1.691  -0.835  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.853   1.686   0.936  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.262  -0.640   0.920  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.453  -0.740  -0.846  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.811   0.800   0.457  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.656   0.879  -1.335  1.00  0.00           H  
HETATM   18  H10 UNL     1      -4.579  -0.669  -0.769  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.438  -1.554   0.376  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.201  -1.625  -1.379  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0030059 (Propyl propionate)

CCCOC(=O)CC
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INCHI for HMDB0030059 (Propyl propionate)

InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Propyl N-propionateChEBI
N-Propyl propanoateChEBI
N-Propyl propionateChEBI
Propanoic acid, propyl esterChEBI
Propionic acid N-propyl esterChEBI
Propionic acid, propyl esterChEBI
Propyl ester OF propanoic acidChEBI
Propyl propanoateChEBI
N-Propyl N-propionic acidGenerator
N-Propyl propanoic acidGenerator
N-Propyl propionic acidGenerator
Propanoate, propyl esterGenerator
Propionate N-propyl esterGenerator
Propionate, propyl esterGenerator
Propyl ester OF propanoateGenerator
Propyl propanoic acidGenerator
Propyl propionic acidGenerator
FEMA 2958HMDB
Propyl-propanoateHMDB
Propylester kyseliny propionoveHMDB
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Namepropyl propanoate
Traditional Namepropyl propanoate
CAS Registry Number106-36-5
SMILES
CCCOC(=O)CC
InChI Identifier
InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChI KeyMCSINKKTEDDPNK-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-75.9 °CNot Available
Boiling Point122.00 to 124.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.3 mg/mL at 25 °CNot Available
LogP1.804 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.9 g/LALOGPS
logP1.81ALOGPS
logP1.5ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.31 m³·mol⁻¹ChemAxon
Polarizability13.37 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]+124.00231661259
DarkChem[M-H]-120.65931661259
DeepCCS[M+H]+130.00130932474
DeepCCS[M-H]-127.35530932474
DeepCCS[M-2H]-163.80630932474
DeepCCS[M+Na]+138.32230932474
AllCCS[M+H]+129.732859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+133.632859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl propionateCCCOC(=O)CC1057.6Standard polar33892256
Propyl propionateCCCOC(=O)CC763.9Standard non polar33892256
Propyl propionateCCCOC(=O)CC830.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-b0a31f4b7c2db804c2a62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl propionate EI-B (Non-derivatized)splash10-0a4r-9000000000-34caa674731bfbd2ddb62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl propionate CI-B (Non-derivatized)splash10-014i-1900000000-d4267491a41a351ccb292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-9a4b5d04bf6b06ff65da2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-b0a31f4b7c2db804c2a62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl propionate EI-B (Non-derivatized)splash10-0a4r-9000000000-34caa674731bfbd2ddb62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl propionate CI-B (Non-derivatized)splash10-014i-1900000000-d4267491a41a351ccb292018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl propionate EI-B (Non-derivatized)splash10-056r-9000000000-9a4b5d04bf6b06ff65da2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-238f350805b3a692908e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 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 - Propyl propionate 10V, Positive-QTOFsplash10-014i-8900000000-9f2075e77400d2cdfda42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 20V, Positive-QTOFsplash10-052f-9000000000-bb334d4e6fe6af4c7d782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 40V, Positive-QTOFsplash10-0006-9000000000-395daa75870911da56f62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 10V, Negative-QTOFsplash10-066r-9700000000-bd1735070c320609cdff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 20V, Negative-QTOFsplash10-0ab9-9100000000-0b900788353e2de4669d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 40V, Negative-QTOFsplash10-0a4i-9000000000-718f6ab4f24e7fccd3112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 10V, Negative-QTOFsplash10-00di-9200000000-e2c36297d2888ac3cbe72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 20V, Negative-QTOFsplash10-0ab9-9000000000-a771e88f899fc64070d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 40V, Negative-QTOFsplash10-00di-9000000000-fba1839ec73bd434481a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 10V, Positive-QTOFsplash10-0a4i-9000000000-a02a704874a23b4214232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 20V, Positive-QTOFsplash10-0a4i-9000000000-6fec4698bc1d0aed83542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propionate 40V, Positive-QTOFsplash10-0006-9000000000-6bf9c8da55659331ecd92021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H 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 Quantified0-78025.706 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified34.436 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected and Quantified189.397 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified117.656 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)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-509764.118 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 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 QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specifiedceliac 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. 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 ]
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 ]
  2. De Angelis M, Vannini L, Di Cagno R, Cavallo N, Minervini F, Francavilla R, Ercolini D, Gobbetti M: Salivary and fecal microbiota and metabolome of celiac children under gluten-free diet. Int J Food Microbiol. 2016 Dec 19;239:125-132. doi: 10.1016/j.ijfoodmicro.2016.07.025. Epub 2016 Jul 19. [PubMed:27452636 ]
Crohn's disease
  1. 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001367
KNApSAcK IDNot Available
Chemspider ID7515
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropyl_propanoate
METLIN IDNot Available
PubChem Compound7803
PDB IDNot Available
ChEBI ID89828
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029321
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .