Showing metabocard for 2-Piperidinone (MMDBc0000458)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:38:13 UTC
Update Date2024-10-09 16:20:15 UTC
Metabolite IDMMDBc0000458
Metabolite Identification
Common Name2-Piperidinone
Description2-Piperidinone, also known as alpha-piperidone or 2-oxo-piperidine, belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. 2-Piperidinone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-piperidinone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Piperidinone.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f920e7fd210>


  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
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3D MOL for #<Metabolite:0x00007f920e7fd210>

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 #<Metabolite:0x00007f920e7fd210>


  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>
MMDBc0000458

> <DATABASE_NAME>
MIME

> <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

$$$$
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3D-SDF for #<Metabolite:0x00007f920e7fd210>

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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PDB for #<Metabolite:0x00007f920e7fd210>

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 #<Metabolite:0x00007f920e7fd210>

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 #<Metabolite:0x00007f920e7fd210>

O=C1CCCCN1
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INCHI for #<Metabolite:0x00007f920e7fd210>

InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
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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
Molecular FormulaC5H9NO
Average Mass99.1311
Monoisotopic Mass99.068413915
IUPAC Namepiperidin-2-one
Traditional Namedelta-valerolactam
CAS Registry NumberNot Available
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