Hmdb loader

Showing metabocard for 2,2,6,6-Tetramethyl-4-piperidinol (HMDB0245344)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:25:25 UTC
Update Date2021-09-26 22:53:46 UTC
HMDB IDHMDB0245344
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2,6,6-Tetramethyl-4-piperidinol
Description2,2,6,6-tetramethylpiperidin-4-ol belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 2,2,6,6-tetramethylpiperidin-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,6,6-tetramethyl-4-piperidinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,6,6-Tetramethyl-4-piperidinol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)


  Mrv1572004191604392D          

 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  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)

HMDB0245344
     RDKit          3D
2,2,6,6-Tetramethyl-4-piperidinol
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.7394    0.0891    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.2243   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -0.8889   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    1.1207   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.7384    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    3.0379   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.8873   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -0.5501   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.8850    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -1.3268   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -1.0881   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.2178    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.1653    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.4820    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.0916   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.8633   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -0.2462   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.7270   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    0.8919   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    1.6279    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    3.6431    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    1.2796    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.0446   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.9239    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.1493    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -0.9274    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -0.6367   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -2.0853   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.7683   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -1.8975   -0.7404 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  1  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
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)


  Mrv1572004191604392D          

 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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245344

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3

> <INCHI_KEY>
VDVUCLWJZJHFAV-UHFFFAOYSA-N

> <FORMULA>
C9H19NO

> <MOLECULAR_WEIGHT>
157.257

> <EXACT_MASS>
157.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.829976779476127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.5194845069999999

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.144970810743395

> <JCHEM_PKA_STRONGEST_BASIC>
10.087305118690338

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
46.531699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6,6-tetramethylpiperidin-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)

HMDB0245344
     RDKit          3D
2,2,6,6-Tetramethyl-4-piperidinol
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.7394    0.0891    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.2243   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -0.8889   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    1.1207   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.7384    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    3.0379   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.8873   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -0.5501   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.8850    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -1.3268   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -1.0881   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.2178    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.1653    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.4820    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.0916   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.8633   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -0.2462   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.7270   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    0.8919   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    1.6279    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    3.6431    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    1.2796    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.0446   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.9239    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.1493    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -0.9274    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -0.6367   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -2.0853   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.7683   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -1.8975   -0.7404 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  1  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
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

PDB for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         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
Download

3D PDB for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)

COMPND    HMDB0245344
HETATM    1  C1  UNL     1       1.739   0.089   1.337  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.235  -0.224  -0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.401  -0.889  -0.794  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.008   1.121  -0.743  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.140   1.738   0.068  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.303   3.038  -0.319  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.340   0.887  -0.294  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.169  -0.550  -0.027  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.701  -0.885   1.375  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.055  -1.327  -1.003  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.132  -1.088  -0.110  1.00  0.00           N  
HETATM   12  H1  UNL     1       1.003  -0.218   2.095  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.042   1.165   1.446  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.683  -0.482   1.576  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.023  -1.092  -1.812  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.589  -1.863  -0.277  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.276  -0.246  -0.849  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.913   1.727  -0.662  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.699   0.892  -1.765  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.051   1.628   1.147  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.108   3.643   0.464  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.266   1.280   0.184  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.494   1.045  -1.394  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.376  -1.924   1.590  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.396  -0.149   2.119  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.815  -0.927   1.308  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.471  -0.637  -1.794  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.476  -2.085  -1.568  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.931  -1.768  -0.511  1.00  0.00           H  
HETATM   30  H19 UNL     1       0.245  -1.897  -0.740  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    7   20
CONECT    6   21
CONECT    7    8   22   23
CONECT    8    9   10   11
CONECT    9   24   25   26
CONECT   10   27   28   29
CONECT   11   30
END
Download

SMILES for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)

CC1(C)CC(O)CC(C)(C)N1
Download

INCHI for HMDB0245344 (2,2,6,6-Tetramethyl-4-piperidinol)

InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-2,2,6,6-tetramethylpiperidineMeSH
Lastar aMeSH
Lastar a, monosodium saltMeSH
Chemical FormulaC9H19NO
Average Molecular Weight157.257
Monoisotopic Molecular Weight157.146664236
IUPAC Name2,2,6,6-tetramethylpiperidin-4-ol
Traditional Name2,2,6,6-tetramethylpiperidin-4-ol
CAS Registry NumberNot Available
SMILES
CC1(C)CC(O)CC(C)(C)N1
InChI Identifier
InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3
InChI KeyVDVUCLWJZJHFAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Secondary alcohol
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.12ALOGPS
logP0.52ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)10.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.53 m³·mol⁻¹ChemAxon
Polarizability18.83 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
DeepCCS[M+H]+141.48830932474
DeepCCS[M-H]-137.66630932474
DeepCCS[M-2H]-175.05330932474
DeepCCS[M+Na]+150.6130932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-140.232859911
AllCCS[M+HCOO]-142.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.9738 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.19 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid977.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid239.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid96.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid147.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid40.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.5 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 Acid235.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)176.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid607.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid138.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid800.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid158.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid165.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate394.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA408.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water93.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,6,6-Tetramethyl-4-piperidinolCC1(C)CC(O)CC(C)(C)N11780.1Standard polar33892256
2,2,6,6-Tetramethyl-4-piperidinolCC1(C)CC(O)CC(C)(C)N11114.7Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinolCC1(C)CC(O)CC(C)(C)N11163.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,2,6,6-Tetramethyl-4-piperidinol,2TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C1474.3Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinol,2TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C1454.2Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinol,2TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C1542.5Standard polar33892256
2,2,6,6-Tetramethyl-4-piperidinol,2TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C1902.6Semi standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinol,2TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C1927.2Standard non polar33892256
2,2,6,6-Tetramethyl-4-piperidinol,2TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C1788.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-9700000000-1ebcaea4e238acde62ce2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Positive-QTOFsplash10-052f-0900000000-108672c4966f64ac1da32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Positive-QTOFsplash10-052f-1900000000-4132bca83e24863b38f92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Positive-QTOFsplash10-0abc-9600000000-fa4a1761b068ed5c58ea2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Negative-QTOFsplash10-0a4i-0900000000-3c4c084be0998bb5c0fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Negative-QTOFsplash10-0a4i-0900000000-9f98a8667ea3633720602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Negative-QTOFsplash10-0a4i-9300000000-36dd304d3d24408b6e202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Positive-QTOFsplash10-0a4i-3900000000-9271b2de32a95822a3792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Positive-QTOFsplash10-0a4i-9100000000-240602d8950196918c8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Positive-QTOFsplash10-0a4i-9000000000-d35173f987697418e0672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Negative-QTOFsplash10-0a4i-0900000000-b7cfd3c462cf70b7cbd22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Negative-QTOFsplash10-052r-0900000000-4c3e4bf5201e4728347d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Negative-QTOFsplash10-00dr-1900000000-b8d68f5505b0446289562021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID68000
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]