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Showing metabocard for 2-Pentanone (HMDB0034235)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 19:02:21 UTC
Update Date2023-02-21 17:24:03 UTC
HMDB IDHMDB0034235
Secondary Accession Numbers
  • HMDB34235
Metabolite Identification
Common Name2-Pentanone
Description2-Pentanone, also known as ethyl acetone or fema 2842, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 2-Pentanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-pentanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Pentanone is a sweet, alcohol, and banana tasting compound. 2-Pentanone is found, on average, in the highest concentration within milk (cow). 2-Pentanone has also been detected, but not quantified, in several different foods, such as fats and oils, corns, apples, evergreen blackberries, and fruits. This could make 2-pentanone a potential biomarker for the consumption of these foods. 2-Pentanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, nonalcoholic fatty liver disease, and crohn's disease; 2-pentanone has also been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1677000243
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034235 (2-Pentanone)


  Mrv1652305261923552D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    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
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034235 (2-Pentanone)

HMDB0034235
     RDKit          3D
2-Pentanone
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9501   -0.5019    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    0.7233    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.8276    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.3219   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -0.4643   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -1.1625   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -0.9850   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -1.2792    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -0.2590    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.7684   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    1.6054    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.7406   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.9072    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -1.1619    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.5220    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.9589   -0.9452 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
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for HMDB0034235 (2-Pentanone)


  Mrv1652305261923552D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    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
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034235

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

> <INCHI_KEY>
XNLICIUVMPYHGG-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.264418092949635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-2-one

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.251384320333333

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.646713873667363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2706417054201875

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.4227

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034235 (2-Pentanone)

HMDB0034235
     RDKit          3D
2-Pentanone
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9501   -0.5019    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    0.7233    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.8276    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.3219   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -0.4643   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -1.1625   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -0.9850   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -1.2792    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -0.2590    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.7684   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    1.6054    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.7406   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.9072    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -1.1619    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.5220    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.9589   -0.9452 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
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0034235 (2-Pentanone)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0034235 (2-Pentanone)

COMPND    HMDB0034235
HETATM    1  C1  UNL     1      -1.950  -0.502   0.554  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.291   0.723   0.040  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.167   0.828   0.369  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.920  -0.322  -0.204  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.392  -0.464  -0.024  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.308  -1.162  -0.834  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.536  -0.985  -0.255  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.238  -1.279   0.916  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.698  -0.259   1.357  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.384   0.768  -1.077  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.837   1.605   0.426  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.581   1.741  -0.104  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.358   0.907   1.456  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.575  -1.162   0.808  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.842   0.522   0.085  1.00  0.00           H  
HETATM   16  H10 UNL     1       2.791  -0.959  -0.945  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    6    6
CONECT    5   14   15   16
END
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SMILES for HMDB0034235 (2-Pentanone)

CCCC(C)=O
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INCHI for HMDB0034235 (2-Pentanone)

InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl propyl ketoneChEBI
Ethyl acetoneHMDB
EthylacetoneHMDB
FEMA 2842HMDB
Methyl N-propyl ketoneHMDB
Methyl-N-propyl ketoneHMDB
Methyl-propyl-cetoneHMDB
Methylpropyl ketoneHMDB
MetylopropyloketonHMDB
MPKHMDB
N-C3H7COCH3HMDB
N-Propyl methyl ketoneHMDB
PENTAN-2-oneHMDB
PentanoneHMDB
Pentanone-2HMDB
Propyl methyl ketoneHMDB
2-PentanoneChEBI
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Namepentan-2-one
Traditional Name2-pentanone
CAS Registry Number107-87-9
SMILES
CCCC(C)=O
InChI Identifier
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChI KeyXNLICIUVMPYHGG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-76.9 °CNot Available
Boiling Point100.00 to 110.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility43 mg/mL at 25 °CNot Available
LogP0.91Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility29.5 g/LALOGPS
logP0.87ALOGPS
logP1.25ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)19.65ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.42 m³·mol⁻¹ChemAxon
Polarizability10.26 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]+116.60231661259
DarkChem[M-H]-111.07331661259
DeepCCS[M+H]+129.05830932474
DeepCCS[M-H]-127.16230932474
DeepCCS[M-2H]-162.59430932474
DeepCCS[M+Na]+137.00130932474
AllCCS[M+H]+121.932859911
AllCCS[M+H-H2O]+117.432859911
AllCCS[M+NH4]+126.132859911
AllCCS[M+Na]+127.432859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-139.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PentanoneCCCC(C)=O950.2Standard polar33892256
2-PentanoneCCCC(C)=O649.5Standard non polar33892256
2-PentanoneCCCC(C)=O671.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Pentanone,1TMS,isomer #1CCC=C(C)O[Si](C)(C)C932.6Semi standard non polar33892256
2-Pentanone,1TMS,isomer #1CCC=C(C)O[Si](C)(C)C874.3Standard non polar33892256
2-Pentanone,1TMS,isomer #2C=C(CCC)O[Si](C)(C)C868.0Semi standard non polar33892256
2-Pentanone,1TMS,isomer #2C=C(CCC)O[Si](C)(C)C878.6Standard non polar33892256
2-Pentanone,1TBDMS,isomer #1CCC=C(C)O[Si](C)(C)C(C)(C)C1128.1Semi standard non polar33892256
2-Pentanone,1TBDMS,isomer #1CCC=C(C)O[Si](C)(C)C(C)(C)C1092.9Standard non polar33892256
2-Pentanone,1TBDMS,isomer #2C=C(CCC)O[Si](C)(C)C(C)(C)C1065.4Semi standard non polar33892256
2-Pentanone,1TBDMS,isomer #2C=C(CCC)O[Si](C)(C)C(C)(C)C1085.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-cd084d7fb390ed239f792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-a8e31a9aba1a3bc1fe5a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-9d6ab400df7dd4c12a372017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-b4ba5ddb582a624253c02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-cd084d7fb390ed239f792018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-a8e31a9aba1a3bc1fe5a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-9d6ab400df7dd4c12a372018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanone EI-B (Non-derivatized)splash10-0006-9000000000-b4ba5ddb582a624253c02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-88e909b639cb48d4866d2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-801a958c8ff6cf1a07ac2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 10V, Negative-QTOFsplash10-000i-9000000000-0c79c8c6b9ee4aa2a2cd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 20V, Negative-QTOFsplash10-000i-9000000000-dbac0805a7ae1a0fc0e62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 40V, Negative-QTOFsplash10-00kf-9000000000-996ef95b676dd2597c222015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 20V, Negative-QTOFsplash10-000l-9000000000-d95b6779e7356054e2c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 40V, Negative-QTOFsplash10-0a4l-9000000000-46c08aba8255f22906662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 10V, Positive-QTOFsplash10-00kr-9000000000-1c38ed487f1bcb4aeee82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 20V, Positive-QTOFsplash10-014r-9000000000-3f64843cdd14d5d31f062015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 40V, Positive-QTOFsplash10-00kf-9000000000-c73f068d1777d33c51402015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 10V, Positive-QTOFsplash10-014l-9000000000-434302e45aaefa9c6cdb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 20V, Positive-QTOFsplash10-0006-9000000000-3d025173fd6728c786c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanone 40V, Positive-QTOFsplash10-0006-9000000000-4de45b52e8c77166cc362021-09-22Wishart 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
Biospecimen Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified8750.105 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified13243.193 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified13359.293 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 QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 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
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis 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 ]
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. 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 IDFDB012547
KNApSAcK IDC00052133
Chemspider ID7607
KEGG Compound IDC01949
BioCyc IDPENTAN-2-ONE
BiGG IDNot Available
Wikipedia LinkPentan-2-one
METLIN IDNot Available
PubChem Compound7895
PDB IDPNH
ChEBI ID16472
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009121
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .