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Showing metabocard for 2,2,6,6-Tetramethyl-4-piperidinone (HMDB0031179)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:29 UTC
Update Date2023-02-21 17:19:58 UTC
HMDB IDHMDB0031179
Secondary Accession Numbers
  • HMDB31179
Metabolite Identification
Common Name2,2,6,6-Tetramethyl-4-piperidinone
Description2,2,6,6-Tetramethyl-4-piperidinone, also known as tempidon or triacetonamin, belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. Based on a literature review very few articles have been published on 2,2,6,6-Tetramethyl-4-piperidinone.
Structure
Data?1676999998
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)


  Mrv0541 05061305472D          

 11 11  0  0  0  0            999 V2000
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
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3D MOL for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)

HMDB0031179
     RDKit          3D
2,2,6,6-Tetramethyl-4-piperidinone
 28 28  0  0  0  0  0  0  0  0999 V2000
    1.9258    0.4905   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.2555    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -1.3694    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.7440    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    1.7988    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    2.9756    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.3318    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.1118   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.7542    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -0.3423   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.8610   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    1.4688   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -0.1386   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.7009   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.8794    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -2.0447   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -1.8880    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.2078    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.1845    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.6592    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    1.9169   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -0.0772    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -0.8310    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.7017    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.4591   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.1309   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -0.0457   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -1.8500    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
M  END
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3D SDF for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)


  Mrv0541 05061305472D          

 11 11  0  0  0  0            999 V2000
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031179

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(=O)CC(C)(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3

> <INCHI_KEY>
JWUXJYZVKZKLTJ-UHFFFAOYSA-N

> <FORMULA>
C9H17NO

> <MOLECULAR_WEIGHT>
155.2374

> <EXACT_MASS>
155.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.01948959241284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,6,6-tetramethylpiperidin-4-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1843882406666668

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.606880254042842

> <JCHEM_PKA_STRONGEST_BASIC>
8.50057724413025

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.282799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacetone amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)

HMDB0031179
     RDKit          3D
2,2,6,6-Tetramethyl-4-piperidinone
 28 28  0  0  0  0  0  0  0  0999 V2000
    1.9258    0.4905   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.2555    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -1.3694    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.7440    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    1.7988    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    2.9756    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.3318    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.1118   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.7542    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -0.3423   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.8610   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    1.4688   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -0.1386   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.7009   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.8794    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -2.0447   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -1.8880    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.2078    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.1845    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.6592    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    1.9169   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -0.0772    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -0.8310    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.7017    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.4591   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.1309   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -0.0457   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -1.8500    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
M  END
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PDB for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)

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      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    5    6   11                                                  
CONECT    8    1    2    5   10                                             
CONECT    9    3    4    6   10                                             
CONECT   10    8    9                                                       
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)

COMPND    HMDB0031179
HETATM    1  C1  UNL     1       1.926   0.491  -0.967  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.196  -0.256   0.155  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.159  -1.369   0.590  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.036   0.744   1.285  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.113   1.799   0.725  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.335   2.976   0.825  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.095   1.332   0.037  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.189  -0.112  -0.218  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.114  -0.754   0.826  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.901  -0.342  -1.564  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.001  -0.861  -0.268  1.00  0.00           N  
HETATM   12  H1  UNL     1       1.455   1.469  -1.161  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.052  -0.139  -1.855  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.941   0.701  -0.563  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.127  -0.879   0.759  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.223  -2.045  -0.303  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.751  -1.888   1.464  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.546   0.208   2.124  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.001   1.185   1.525  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.967   1.659   0.679  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.231   1.917  -0.912  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.184  -0.077   1.728  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.154  -0.831   0.447  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.702  -1.702   1.199  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.898  -1.459  -1.699  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.329   0.131  -2.371  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.951  -0.046  -1.519  1.00  0.00           H  
HETATM   28  H17 UNL     1      -0.144  -1.850   0.006  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   11
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6    6    7
CONECT    7    8   20   21
CONECT    8    9   10   11
CONECT    9   22   23   24
CONECT   10   25   26   27
CONECT   11   28
END
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SMILES for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)

CC1(C)CC(=O)CC(C)(C)N1
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INCHI for HMDB0031179 (2,2,6,6-Tetramethyl-4-piperidinone)

InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,2,6, 6-Tetramethyl-4-piperidinoneHMDB
2,2,6,6-Tetramethyl-4-oxopiperidineHMDB
2,2,6,6-Tetramethyl-4-piperidoneHMDB
2,2,6,6-Tetramethyl-g-piperidoneHMDB
2,2,6,6-Tetramethylpiperidin-4-oneHMDB
2,2,6,6-TetramethylpiperidinoneHMDB
2,2,6,6-TetramethylpiperidoneHMDB
2,2,6,6-Tetramethylpiperidone-4-toluene-p- sulfonateHMDB
4-oxo-2,2,6,6-Tetramethyl-4-piperidoneHMDB
4-oxo-2,2,6,6-TetramethylpiperidineHMDB
Odoratin?HMDB
OdoratineHMDB
TempidonHMDB
TmponeHMDB
TriacetonaminHMDB
TriacetonamineHMDB
Triacetone amineHMDB
TriacetoneamineHMDB
TrojacetonoaminyHMDB
VincubinaHMDB
VincubineHMDB
Tempidon hydrochlorideHMDB
Tempidon 4-methylbenzenesulfonateHMDB
Tempidon sulfateHMDB
2,2,6,6-Tetramethylpiperidone-4-toluene-p-sulfonateHMDB
Chemical FormulaC9H17NO
Average Molecular Weight155.2374
Monoisotopic Molecular Weight155.131014171
IUPAC Name2,2,6,6-tetramethylpiperidin-4-one
Traditional Nametriacetone amine
CAS Registry Number826-36-8
SMILES
CC1(C)CC(=O)CC(C)(C)N1
InChI Identifier
InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3
InChI KeyJWUXJYZVKZKLTJ-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
  • Piperidinone
  • Ketone
  • Cyclic ketone
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point34.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility314000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility19.9 g/LALOGPS
logP1.24ALOGPS
logP1.18ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)18.61ChemAxon
pKa (Strongest Basic)8.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.28 m³·mol⁻¹ChemAxon
Polarizability18.02 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]+136.19931661259
DarkChem[M-H]-131.3531661259
DeepCCS[M+H]+142.11630932474
DeepCCS[M-H]-138.39630932474
DeepCCS[M-2H]-175.77330932474
DeepCCS[M+Na]+151.31130932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-137.132859911
AllCCS[M+Na-2H]-138.832859911
AllCCS[M+HCOO]-140.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.02 minutes32390414
Predicted by Siyang on May 30, 20229.0467 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.45 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1165.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid261.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid147.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid42.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid258.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid242.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)130.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid653.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid201.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid773.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid161.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate337.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA362.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water66.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,6,6-Tetramethyl-4-piperidinoneCC1(C)CC(=O)CC(C)(C)N11709.9Standard polar33892256
2,2,6,6-Tetramethyl-4-piperidinoneCC1(C)CC(=O)CC(C)(C)N11118.6Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinoneCC1(C)CC(=O)CC(C)(C)N11114.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,2,6,6-Tetramethyl-4-piperidinone,1TMS,isomer #1CC1(C)C=C(O[Si](C)(C)C)CC(C)(C)N11265.6Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,1TMS,isomer #1CC1(C)C=C(O[Si](C)(C)C)CC(C)(C)N11272.6Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,1TMS,isomer #2CC1(C)CC(=O)CC(C)(C)N1[Si](C)(C)C1451.6Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,1TMS,isomer #2CC1(C)CC(=O)CC(C)(C)N1[Si](C)(C)C1392.8Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,2TMS,isomer #1CC1(C)C=C(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C1478.6Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,2TMS,isomer #1CC1(C)C=C(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C1429.8Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,1TBDMS,isomer #1CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)N11496.3Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,1TBDMS,isomer #1CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)N11484.5Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,1TBDMS,isomer #2CC1(C)CC(=O)CC(C)(C)N1[Si](C)(C)C(C)(C)C1628.8Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,1TBDMS,isomer #2CC1(C)CC(=O)CC(C)(C)N1[Si](C)(C)C(C)(C)C1655.0Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,2TBDMS,isomer #1CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C1908.0Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinone,2TBDMS,isomer #1CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C1881.7Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003198
KNApSAcK IDC00058213
Chemspider ID12665
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13220
PDB IDNot Available
ChEBI ID292773
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1309971
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.. .