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Showing metabocard for 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- (HMDB0243489)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:10:37 UTC
Update Date2021-09-26 22:50:31 UTC
HMDB IDHMDB0243489
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-
Description2,2,6,6-tetramethylpiperidine-1,4-diol 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-tetramethylpiperidine-1,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)


  Mrv1533004261507202D          

 12 12  0  0  0  0            999 V2000
    0.1842    1.8695    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
    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 C   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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)

HMDB0243489
     RDKit          3D
4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.8004    0.3087   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.0496    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.6147    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    1.2523    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.8026   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    3.0643    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.8603   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.5646   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -0.9460    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.4554   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -0.9622    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.0889    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857   -0.3410   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.2250   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    1.3496   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -1.7008    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.1383    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.5945    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.9461    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.0378    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    1.9797   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    3.3697   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.9523   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.2727    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -0.0752    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.8411    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.0849    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.8887   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.7719   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -2.3806   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.9226    1.7387 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 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
M  END
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3D SDF for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)


  Mrv1533004261507202D          

 12 12  0  0  0  0            999 V2000
    0.1842    1.8695    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
    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 C   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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243489

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(O)CC(C)(C)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3

> <INCHI_KEY>
CSGAUKGQUCHWDP-UHFFFAOYSA-N

> <FORMULA>
C9H19NO2

> <MOLECULAR_WEIGHT>
173.256

> <EXACT_MASS>
173.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.517715291003878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,6,6-tetramethylpiperidine-1,4-diol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.1376367489999999

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.371845604495807

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.594281073100568

> <JCHEM_PKA_STRONGEST_BASIC>
3.1342745393236764

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
48.2963

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tempol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)

HMDB0243489
     RDKit          3D
4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.8004    0.3087   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.0496    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.6147    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    1.2523    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.8026   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    3.0643    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.8603   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.5646   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -0.9460    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.4554   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -0.9622    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.0889    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857   -0.3410   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.2250   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    1.3496   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -1.7008    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.1383    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.5945    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.9461    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.0378    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    1.9797   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    3.3697   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.9523   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.2727    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -0.0752    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.8411    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.0849    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.8887   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.7719   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -2.3806   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.9226    1.7387 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 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
M  END
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PDB for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.816  -1.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.539  -0.054   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9   10                                             
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    4                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)

COMPND    HMDB0243489
HETATM    1  C1  UNL     1       1.800   0.309  -1.288  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.280  -0.050   0.088  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.459  -0.615   0.885  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.819   1.252   0.757  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.226   1.803  -0.212  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.633   3.064   0.238  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.348   0.860  -0.395  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.084  -0.565  -0.123  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.914  -0.946   1.114  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.640  -1.455  -1.248  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.239  -0.962   0.101  1.00  0.00           N  
HETATM   12  O2  UNL     1       0.394  -2.089   0.778  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.686  -0.341  -1.550  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.008   0.225  -2.063  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.227   1.350  -1.272  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.511  -1.701   0.596  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.405  -0.138   0.623  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.232  -0.595   1.971  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.677   1.946   0.797  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.352   1.038   1.717  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.281   1.980  -1.187  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.335   3.370  -0.383  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.705   0.952  -1.464  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.218   1.273   0.200  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.983  -0.075   1.816  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.541  -1.841   1.604  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.966  -1.085   0.742  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.555  -0.889  -2.196  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.677  -1.772  -1.030  1.00  0.00           H  
HETATM   30  H18 UNL     1      -1.041  -2.381  -1.355  1.00  0.00           H  
HETATM   31  H19 UNL     1       0.496  -1.923   1.739  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   11
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6    7   21
CONECT    6   22
CONECT    7    8   23   24
CONECT    8    9   10   11
CONECT    9   25   26   27
CONECT   10   28   29   30
CONECT   11   12
CONECT   12   31
END
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SMILES for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)

CC1(C)CC(O)CC(C)(C)N1O
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INCHI for HMDB0243489 (4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-)

InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-tempoChEMBL, MeSH
4-Hydroxy-2,2,6,6-tetramethyl-1-hydroxypiperidineMeSH
4-Hydroxy-2,2,6,6-tetramethyl-N-hydroxypiperidineMeSH
4-Hydroxy-tempolMeSH
HOTMPMeSH
N-Hydroxy-2,2,6,6-tetramethylpiperidineMeSH
TEMPO-HMeSH
TEMPOL-HMeSH
Chemical FormulaC9H19NO2
Average Molecular Weight173.256
Monoisotopic Molecular Weight173.141578856
IUPAC Name2,2,6,6-tetramethylpiperidine-1,4-diol
Traditional Nametempol
CAS Registry NumberNot Available
SMILES
CC1(C)CC(O)CC(C)(C)N1O
InChI Identifier
InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3
InChI KeyCSGAUKGQUCHWDP-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
  • N-organohydroxylamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.6ALOGPS
logP0.14ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)14.59ChemAxon
pKa (Strongest Basic)3.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.3 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.19730932474
DeepCCS[M-H]-142.52530932474
DeepCCS[M-2H]-178.82930932474
DeepCCS[M+Na]+154.28730932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+143.132859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-144.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-CC1(C)CC(O)CC(C)(C)N1O2196.8Standard polar33892256
4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-CC1(C)CC(O)CC(C)(C)N1O1285.6Standard non polar33892256
4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-CC1(C)CC(O)CC(C)(C)N1O1390.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9500000000-7bdaf472c5f0e8550a132021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 10V, Positive-QTOFsplash10-00di-0900000000-f560be62c4f309a393602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 20V, Positive-QTOFsplash10-0ab9-5900000000-3e17cc0d6efbeb18bd822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 40V, Positive-QTOFsplash10-00e9-9100000000-ce2ff94b4c5d72439d342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 10V, Negative-QTOFsplash10-00di-0900000000-e7888270dd1deb1cd81b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 20V, Negative-QTOFsplash10-0uk9-0900000000-3954596175cd341bbfc12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 40V, Negative-QTOFsplash10-0fk9-4900000000-0f12f9d506845ad4e41e2021-10-12Wishart 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 ID5202
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 ]