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Showing metabocard for 2-Piperidinone (HMDB0011749)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-03-05 10:31:10 UTC
Update Date2023-02-21 17:17:36 UTC
HMDB IDHMDB0011749
Secondary Accession Numbers
  • HMDB11749
Metabolite Identification
Common Name2-Piperidinone
Description2-Piperidinone is a derivative of piperidine which is an organic compound. Piperidine is a colorless fuming liquid with an odor described as ammoniacal, pepper-like, the name comes from the genus name Piper, which is the Latin word for pepper. Piperidine is a widely used building block and chemical reagent in the synthesis of organic compounds, including pharmaceuticals.The piperidine structural motif is present in numerous natural alkaloids. These include piperine, which gives black pepper the hot taste. This gave the compound its name.
Structure
Data?1676999856
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011749 (2-Piperidinone)


  Mrv1652305261923552D          

  7  7  0  0  0  0            999 V2000
   10.8728   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355   -9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8728  -10.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479  -10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853  -10.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011749 (2-Piperidinone)

HMDB0011749
     RDKit          3D
2-Piperidinone
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3868    1.4900   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    0.8149   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    1.4295   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.6031    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.7574    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.3887   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.6023    0.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    2.4729    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.3469   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.5618    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    1.1089    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.4074    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.5895   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6214   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -2.3881    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.0731    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0011749 (2-Piperidinone)


  Mrv1652305261923552D          

  7  7  0  0  0  0            999 V2000
   10.8728   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355   -9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8728  -10.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479  -10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853  -10.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011749

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

> <INCHI_KEY>
XUWHAWMETYGRKB-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.662282901878665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidin-2-one

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1350406333333333

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.88923083444066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.61365657284703

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
26.858900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-valerolactam

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0011749 (2-Piperidinone)

HMDB0011749
     RDKit          3D
2-Piperidinone
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3868    1.4900   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    0.8149   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    1.4295   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.6031    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.7574    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.3887   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.6023    0.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    2.4729    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.3469   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.5618    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    1.1089    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.4074    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.5895   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6214   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -2.3881    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.0731    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
Download

PDB for HMDB0011749 (2-Piperidinone)

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      20.296 -16.531   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.756 -16.531   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.066 -17.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.986 -17.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.296 -19.198   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      18.756 -19.198   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      21.066 -20.532   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    6                                                  
CONECT    6    4    5                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0011749 (2-Piperidinone)

COMPND    HMDB0011749
HETATM    1  O1  UNL     1       2.387   1.490  -0.121  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.329   0.815  -0.095  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.016   1.430  -0.228  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.956   0.603   0.645  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.068  -0.757   0.003  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.248  -1.389  -0.302  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.387  -0.602   0.066  1.00  0.00           N  
HETATM    8  H1  UNL     1      -0.053   2.473   0.131  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.323   1.347  -1.276  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.582   0.562   1.668  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.938   1.109   0.598  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.736  -1.407   0.635  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.604  -0.590  -0.977  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.357  -1.621  -1.397  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.319  -2.388   0.201  1.00  0.00           H  
HETATM   16  H9  UNL     1       2.248  -1.073   0.449  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7   16
END
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SMILES for HMDB0011749 (2-Piperidinone)

O=C1CCCCN1
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INCHI for HMDB0011749 (2-Piperidinone)

InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-oxo-PiperidineChEBI
2-OxopiperidineChEBI
5-PentanolactamChEBI
alpha-PiperidoneChEBI
delta-ValerolactamChEBI
PiperidinoneChEBI
PiperidonChEBI
PiperidoneChEBI
Piperidone-2ChEBI
a-PiperidoneGenerator
Α-piperidoneGenerator
Δ-valerolactamGenerator
2-PiperidoneHMDB
5-amino-Lactam-pentanoateHMDB
5-amino-Lactam-pentanoic acidHMDB
ValerolactimHMDB
Piperidin-2-oneMeSH, HMDB
2-PiperidinoneMeSH
Chemical FormulaC5H9NO
Average Molecular Weight99.1311
Monoisotopic Molecular Weight99.068413915
IUPAC Namepiperidin-2-one
Traditional Namedelta-valerolactam
CAS Registry Number675-20-7
SMILES
O=C1CCCCN1
InChI Identifier
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
InChI KeyXUWHAWMETYGRKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinones
Alternative Parents
Substituents
  • Delta-lactam
  • Piperidinone
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point39.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility291 mg/mL at 25 °CNot Available
LogP-0.46HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility329 g/LALOGPS
logP-0.4ALOGPS
logP-0.14ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)14.89ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability10.66 ųChemAxon
Number of Rings1ChemAxon
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]+119.92931661259
DarkChem[M-H]-113.031661259
DeepCCS[M+H]+122.15830932474
DeepCCS[M-H]-119.70330932474
DeepCCS[M-2H]-155.68530932474
DeepCCS[M+Na]+130.48430932474
AllCCS[M+H]+120.032859911
AllCCS[M+H-H2O]+114.932859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-127.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PiperidinoneO=C1CCCCN12129.6Standard polar33892256
2-PiperidinoneO=C1CCCCN1991.5Standard non polar33892256
2-PiperidinoneO=C1CCCCN11129.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Piperidinone,1TMS,isomer #1C[Si](C)(C)N1CCCCC1=O1142.8Semi standard non polar33892256
2-Piperidinone,1TMS,isomer #1C[Si](C)(C)N1CCCCC1=O1181.7Standard non polar33892256
2-Piperidinone,1TMS,isomer #1C[Si](C)(C)N1CCCCC1=O1580.3Standard polar33892256
2-Piperidinone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC1=O1370.0Semi standard non polar33892256
2-Piperidinone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC1=O1444.4Standard non polar33892256
2-Piperidinone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC1=O1765.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone EI-B (Non-derivatized)splash10-0005-9000000000-1cbce19144683ef641e72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone CI-B (Non-derivatized)splash10-0udi-0900000000-685a07025543d28ecbac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone EI-B (Non-derivatized)splash10-0006-9000000000-a80b6b7cda436e704e7b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone EI-B (Non-derivatized)splash10-001l-9000000000-f37b3b1c1afb5c38f34e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone GC-EI-TOF (Non-derivatized)splash10-0ab9-1900000000-b82aaf6a400c4aeb324a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone EI-B (Non-derivatized)splash10-0005-9000000000-1cbce19144683ef641e72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone CI-B (Non-derivatized)splash10-0udi-0900000000-685a07025543d28ecbac2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone EI-B (Non-derivatized)splash10-0006-9000000000-a80b6b7cda436e704e7b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone EI-B (Non-derivatized)splash10-001l-9000000000-f37b3b1c1afb5c38f34e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Piperidinone GC-EI-TOF (Non-derivatized)splash10-0ab9-1900000000-b82aaf6a400c4aeb324a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Piperidinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i4-9000000000-310ae81b8eba148810302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Piperidinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Piperidinone 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 - 2-Piperidinone 10V, Positive-QTOFsplash10-0udi-3900000000-fdf8e8b56fffa826f8062016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 20V, Positive-QTOFsplash10-0udi-9700000000-532e46fb5d76aac2caa42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 40V, Positive-QTOFsplash10-0006-9000000000-7a15c8213ddfea3ef0b82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 10V, Negative-QTOFsplash10-0002-9000000000-35fa6fd629b4d92ba9452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 20V, Negative-QTOFsplash10-0002-9000000000-75c5e190e25cb34f3e412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 40V, Negative-QTOFsplash10-0006-9000000000-3b18b4737fff701413e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 10V, Negative-QTOFsplash10-0002-9000000000-3dbeef8e1e77db0155a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 20V, Negative-QTOFsplash10-0002-9000000000-141763de51ff20917bc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 40V, Negative-QTOFsplash10-0006-9000000000-21a1721d77cef48422a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 10V, Positive-QTOFsplash10-0udi-1900000000-441451973aab8ff959f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 20V, Positive-QTOFsplash10-0zfr-9600000000-f69588bfd70d3368e9fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Piperidinone 40V, Positive-QTOFsplash10-052f-9000000000-51254c206fff59d0b1942021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)2012-12-05Wishart 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+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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
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)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Ovarian cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer 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
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
Crohn's disease		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Ovarian cancer
  1. Zhang T, Wu X, Yin M, Fan L, Zhang H, Zhao F, Zhang W, Ke C, Zhang G, Hou Y, Zhou X, Lou G, Li K: Discrimination between malignant and benign ovarian tumors by plasma metabolomic profiling using ultra performance liquid chromatography/mass spectrometry. Clin Chim Acta. 2012 May 18;413(9-10):861-8. doi: 10.1016/j.cca.2012.01.026. Epub 2012 Jan 30. [PubMed:22309680 ]
Crohn's disease
  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 ]
  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 ]
Ulcerative colitis
  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 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028421
KNApSAcK IDC00052660
Chemspider ID12144
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Piperidinone
METLIN IDNot Available
PubChem Compound12665
PDB IDNot Available
ChEBI ID77761
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1234601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available