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Showing metabocard for Tempo (HMDB0258805)

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enzymes (7) Show 7 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:33:16 UTC
Update Date2021-10-01 23:19:45 UTC
HMDB IDHMDB0258805
Secondary Accession NumbersNone
Metabolite Identification
Common NameTempo
DescriptionTempo, also known as oxoammonium tpo, 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 a significant number of articles have been published on Tempo. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tempo is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tempo 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 HMDB0258805 (Tempo)


  Mrv1652309112122332D          

 11 11  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
    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
  2 11  1  0  0  0  0
M  RAD  1   8   2
M  END
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3D MOL for HMDB0258805 (Tempo)

HMDB0258805
     RDKit          3D
Tempo
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.9171    0.5459   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.3008   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.4941    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.4605    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.4002    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.4688    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.1560   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.1967   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.8988   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.8345   -0.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -1.2295   -1.7424 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6120    1.5919   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    0.0985   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.4691   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -2.2454    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -1.2003    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -1.9114   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.0688    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.2521    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    2.0152    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    2.0479    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.3493    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.9876    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -2.1013   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -1.5324    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -0.7701   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    0.4584   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    1.5194   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.5430   -1.5239 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  RAD  1  11   2
M  END
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3D SDF for HMDB0258805 (Tempo)


  Mrv1652309112122332D          

 11 11  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
    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
  2 11  1  0  0  0  0
M  RAD  1   8   2
M  END
> <DATABASE_ID>
HMDB0258805

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC(C)(C)N1[O]

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3

> <INCHI_KEY>
QYTDEUPAUMOIOP-UHFFFAOYSA-N

> <FORMULA>
C9H18NO

> <MOLECULAR_WEIGHT>
156.249

> <EXACT_MASS>
156.138839204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.40466471299904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7549286299999998

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1756374657853015

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
45.5923

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0258805 (Tempo)

HMDB0258805
     RDKit          3D
Tempo
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.9171    0.5459   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.3008   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.4941    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.4605    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.4002    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.4688    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.1560   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.1967   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.8988   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.8345   -0.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -1.2295   -1.7424 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6120    1.5919   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    0.0985   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.4691   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -2.2454    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -1.2003    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -1.9114   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.0688    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.2521    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    2.0152    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    2.0479    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.3493    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.9876    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -2.1013   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -1.5324    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -0.7701   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    0.4584   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    1.5194   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.5430   -1.5239 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  RAD  1  11   2
M  END
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PDB for HMDB0258805 (Tempo)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
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    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0258805 (Tempo)

COMPND    HMDB0258805
HETATM    1  C1  UNL     1      -1.917   0.546  -1.070  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.200  -0.301  -0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.140  -1.494   0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.150   0.461   1.269  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.049   1.400   1.258  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.261   0.469   1.149  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.210  -0.156  -0.208  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.342  -1.197  -0.248  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.590   0.899  -1.222  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.013  -0.835  -0.476  1.00  0.00           N  
HETATM   11  O1  UNL     1      -0.106  -1.230  -1.742  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.612   1.592  -1.011  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.733   0.099  -2.062  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.025   0.469  -0.892  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.492  -2.245   0.771  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.004  -1.200   0.835  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.385  -1.911  -0.758  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.058   1.069   1.378  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.023  -0.252   2.128  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.087   2.015   2.173  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.051   2.048   0.372  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.053  -0.349   1.899  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.200   0.988   1.338  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.026  -2.101  -0.799  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.583  -1.532   0.784  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.261  -0.770  -0.691  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.047   0.458  -2.139  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.400   1.519  -0.736  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.774   1.543  -1.524  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   10
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   10
CONECT    8   24   25   26
CONECT    9   27   28   29
CONECT   10   11
END
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SMILES for HMDB0258805 (Tempo)

CC1(C)CCCC(C)(C)N1[O]
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INCHI for HMDB0258805 (Tempo)

InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,5,5-Tetramethylpentamethylene nitroxideChEBI
2,2,6,6-Tetramethyl-1-piperidinyloxyChEBI
2,2,6,6-Tetramethylpiperidinooxy radicalChEBI
2,2,6,6-Tetramethyl-1-piperidinyloxylHMDB
2,2,6,6-Tetramethyl-4-piperidine-N-oxideHMDB
2,2,6,6-Tetramethylpiperidine-1-oxylHMDB
Oxoammonium tpoHMDB
Chemical FormulaC9H18NO
Average Molecular Weight156.249
Monoisotopic Molecular Weight156.138839204
IUPAC Name(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl
Traditional Nametanan
CAS Registry NumberNot Available
SMILES
CC1(C)CCCC(C)(C)N1[O]
InChI Identifier
InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3
InChI KeyQYTDEUPAUMOIOP-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
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP2.3ALOGPS
logP1.75ChemAxon
logS-0.97ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.59 m³·mol⁻¹ChemAxon
Polarizability18.4 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]+144.14830932474
DeepCCS[M-H]-141.02630932474
DeepCCS[M-2H]-178.24530932474
DeepCCS[M+Na]+153.41530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TempoCC1(C)CCCC(C)(C)N1[O]1443.2Standard polar33892256
TempoCC1(C)CCCC(C)(C)N1[O]1079.6Standard non polar33892256
TempoCC1(C)CCCC(C)(C)N1[O]1114.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tempo GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bo-9400000000-b4e235ac7807cd4755d32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tempo GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID2006285
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTEMPO
METLIN IDNot Available
PubChem Compound2724126
PDB IDNot Available
ChEBI ID32849
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 ]

Enzymes

Enzyme Details
1. RAC-beta serine/threonine-protein kinase
General function:
Involved in protein serine/threonine kinase activity
Specific function:
General protein kinase capable of phosphorylating several known proteins
Gene Name:
AKT2
Uniprot ID:
P31751
Molecular weight:
55768.3
Enzyme Details
2. RAC-alpha serine/threonine-protein kinase
General function:
Involved in protein serine/threonine kinase activity
Specific function:
Plays a role as a key modulator of the AKT-mTOR signaling pathway controlling the tempo of the process of newborn neurons integration during adult neurogenesis, including correct neuron positioning, dendritic development and synapse formation. General protein kinase capable of phosphorylating several known proteins. Phosphorylates TBC1D4. Signals downstream of phosphatidylinositol 3-kinase (PI(3)K) to mediate the effects of various growth factors such as platelet-derived growth factor (PDGF), epidermal growth factor (EGF), insulin and insulin-like growth factor I (IGF-I). Plays a role in glucose transport by mediating insulin-induced translocation of the GLUT4 glucose transporter to the cell surface. Mediates the antiapoptotic effects of IGF-I. Mediates insulin-stimulated protein synthesis by phosphorylating TSC2 at 'Ser-939' and 'Thr-1462', thereby activating mTORC1 signaling and leading to both phosphorylation of 4E-BP1 and in activation of RPS6KB1. Promotes glycogen synthesis by mediating the insulin-induced activation of glycogen synthase
Gene Name:
AKT1
Uniprot ID:
P31749
Molecular weight:
55686.0
Enzyme Details
3. Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN
General function:
Involved in magnesium ion binding
Specific function:
Tumor suppressor. Acts as a dual-specificity protein phosphatase, dephosphorylating tyrosine-, serine- and threonine-phosphorylated proteins. Also acts as a lipid phosphatase, removing the phosphate in the D3 position of the inositol ring from phosphatidylinositol 3,4,5-trisphosphate, phosphatidylinositol 3,4-diphosphate, phosphatidylinositol 3-phosphate and inositol 1,3,4,5-tetrakisphosphate with order of substrate preference in vitro PtdIns(3,4,5)P3 > PtdIns(3,4)P2 > PtdIns3P > Ins(1,3,4,5)P4. The lipid phosphatase activity is critical for its tumor suppressor function. Antagonizes the PI3K-AKT/PKB signaling pathway by dephosphorylating phosphoinositides and thereby modulating cell cycle progression and cell survival. The unphosphorylated form cooperates with AIP1 to suppress AKT1 activation. Dephosphorylates tyrosine-phosphorylated focal adhesion kinase and inhibits cell migration and integrin-mediated cell spreading and focal adhesion formation. Plays a role as a key modulator of the AKT-mTOR signaling pathway controlling the tempo of the process of newborn neurons integration during adult neurogenesis, including correct neuron positioning, dendritic development and synapse formation. May be a negative regulator of insulin signaling and glucose metabolism in adipose tissue. The nuclear monoubiquitinated form possesses greater apoptotic potential, whereas the cytoplasmic nonubiquitinated form induces less tumor suppressive ability.
Gene Name:
PTEN
Uniprot ID:
P60484
Molecular weight:
47165.92
Enzyme Details
4. RAC-alpha serine/threonine-protein kinase
General function:
Not Available
Specific function:
AKT1 is one of 3 closely related serine/threonine-protein kinases (AKT1, AKT2 and AKT3) called the AKT kinase, and which regulate many processes including metabolism, proliferation, cell survival, growth and angiogenesis. This is mediated through serine and/or threonine phosphorylation of a range of downstream substrates. Over 100 substrate candidates have been reported so far, but for most of them, no isoform specificity has been reported (PubMed:11882383, PubMed:21620960, PubMed:21432781). AKT is responsible of the regulation of glucose uptake by mediating insulin-induced translocation of the SLC2A4/GLUT4 glucose transporter to the cell surface (PubMed:9415393). Phosphorylation of PTPN1 at 'Ser-50' negatively modulates its phosphatase activity preventing dephosphorylation of the insulin receptor and the attenuation of insulin signaling (PubMed:11579209). Phosphorylation of TBC1D4 triggers the binding of this effector to inhibitory 14-3-3 proteins, which is required for insulin-stimulated glucose transport (PubMed:11994271). AKT regulates also the storage of glucose in the form of glycogen by phosphorylating GSK3A at 'Ser-21' and GSK3B at 'Ser-9', resulting in inhibition of its kinase activity (PubMed:22057101). Phosphorylation of GSK3 isoforms by AKT is also thought to be one mechanism by which cell proliferation is driven (PubMed:22057101). AKT regulates also cell survival via the phosphorylation of MAP3K5 (apoptosis signal-related kinase). Phosphorylation of 'Ser-83' decreases MAP3K5 kinase activity stimulated by oxidative stress and thereby prevents apoptosis. AKT mediates insulin-stimulated protein synthesis by phosphorylating TSC2 at 'Ser-939' and 'Thr-1462', thereby activating mTORC1 signaling and leading to both phosphorylation of 4E-BP1 and in activation of RPS6KB1. AKT is involved in the phosphorylation of members of the FOXO factors (Forkhead family of transcription factors), leading to binding of 14-3-3 proteins and cytoplasmic localization. In particular, FOXO1 is phosphorylated at 'Thr-24', 'Ser-256' and 'Ser-319'. FOXO3 and FOXO4 are phosphorylated on equivalent sites. AKT has an important role in the regulation of NF-kappa-B-dependent gene transcription and positively regulates the activity of CREB1 (cyclic AMP (cAMP)-response element binding protein). The phosphorylation of CREB1 induces the binding of accessory proteins that are necessary for the transcription of pro-survival genes such as BCL2 and MCL1 (By similarity). AKT phosphorylates 'Ser-454' on ATP citrate lyase (ACLY), thereby potentially regulating ACLY activity and fatty acid synthesis (By similarity). Activates the 3B isoform of cyclic nucleotide phosphodiesterase (PDE3B) via phosphorylation of 'Ser-273', resulting in reduced cyclic AMP levels and inhibition of lipolysis (PubMed:10454575). Phosphorylates PIKFYVE on 'Ser-318', which results in increased PI(3)P-5 activity (By similarity). The Rho GTPase-activating protein DLC1 is another substrate and its phosphorylation is implicated in the regulation cell proliferation and cell growth (By similarity). AKT plays a role as key modulator of the AKT-mTOR signaling pathway controlling the tempo of the process of newborn neurons integration during adult neurogenesis, including correct neuron positioning, dendritic development and synapse formation (PubMed:19778506). Signals downstream of phosphatidylinositol 3-kinase (PI(3)K) to mediate the effects of various growth factors such as platelet-derived growth factor (PDGF), epidermal growth factor (EGF), insulin and insulin-like growth factor I (IGF-I) (PubMed:11282895, PubMed:18288188). AKT mediates the antiapoptotic effects of IGF-I (PubMed:11282895). Essential for the SPATA13-mediated regulation of cell migration and adhesion assembly and disassembly (By similarity). May be involved in the regulation of the placental development (PubMed:12783884). Phosphorylates STK4/MST1 at 'Thr-120' and 'Thr-387' leading to inhibition of its: kinase activity, nuclear translocation, autophosphorylation and ability to phosphorylate FOXO3. Phosphorylates STK3/MST2 at 'Thr-117' and 'Thr-384' leading to inhibition of its: cleavage, kinase activity, autophosphorylation at Thr-180, binding to RASSF1 and nuclear translocation. Phosphorylates SRPK2 and enhances its kinase activity towards SRSF2 and ACIN1 and promotes its nuclear translocation. Phosphorylates RAF1 at 'Ser-259' and negatively regulates its activity. Phosphorylation of BAD stimulates its pro-apoptotic activity. Phosphorylates KAT6A at 'Thr-369' and this phosphorylation inhibits the interaction of KAT6A with PML and negatively regulates its acetylation activity towards p53/TP53. Phosphorylates palladin (PALLD), modulating cytoskeletal organization and cell motility. Phosphorylates prohibitin (PHB), playing an important role in cell metabolism and proliferation. Phosphorylates CDKN1A, for which phosphorylation at 'Thr-145' induces its release from CDK2 and cytoplasmic relocalization. These recent findings indicate that the AKT1 isoform has a more specific role in cell motility and proliferation. Phosphorylates CLK2 thereby controlling cell survival to ionizing radiation (By similarity). Phosphorylates PCK1 at 'Ser-90', reducing the binding affinity of PCK1 to oxaloacetate and changing PCK1 into an atypical protein kinase activity using GTP as donor (By similarity). Also acts as an activator of TMEM175 potassium channel activity in response to growth factors: forms the lysoK(GF) complex together with TMEM175 and acts by promoting TMEM175 channel activation, independently of its protein kinase activity (PubMed:32228865).
Gene Name:
AKT1
Uniprot ID:
P31750
Molecular weight:
55706.955
Enzyme Details
5. RAC-alpha serine/threonine-protein kinase
General function:
Not Available
Specific function:
AKT1 is one of 3 closely related serine/threonine-protein kinases (AKT1, AKT2 and AKT3) called the AKT kinase, and which regulate many processes including metabolism, proliferation, cell survival, growth and angiogenesis (PubMed:11882383, PubMed:21620960, PubMed:21432781). This is mediated through serine and/or threonine phosphorylation of a range of downstream substrates (PubMed:11882383, PubMed:21620960, PubMed:21432781). Over 100 substrate candidates have been reported so far, but for most of them, no isoform specificity has been reported (PubMed:11882383, PubMed:21620960, PubMed:21432781). AKT is responsible of the regulation of glucose uptake by mediating insulin-induced translocation of the SLC2A4/GLUT4 glucose transporter to the cell surface (PubMed:9632753, PubMed:10400692). Phosphorylation of PTPN1 at 'Ser-50' negatively modulates its phosphatase activity preventing dephosphorylation of the insulin receptor and the attenuation of insulin signaling (By similarity). Phosphorylation of TBC1D4 triggers the binding of this effector to inhibitory 14-3-3 proteins, which is required for insulin-stimulated glucose transport (By similarity). AKT regulates also the storage of glucose in the form of glycogen by phosphorylating GSK3A at 'Ser-21' and GSK3B at 'Ser-9', resulting in inhibition of its kinase activity. Phosphorylation of GSK3 isoforms by AKT is also thought to be one mechanism by which cell proliferation is driven (By similarity). AKT regulates also cell survival via the phosphorylation of MAP3K5 (apoptosis signal-related kinase). Phosphorylation of 'Ser-83' decreases MAP3K5 kinase activity stimulated by oxidative stress and thereby prevents apoptosis. AKT mediates insulin-stimulated protein synthesis by phosphorylating TSC2 at 'Ser-939' and 'Thr-1462', thereby activating mTORC1 signaling and leading to both phosphorylation of 4E-BP1 and in activation of RPS6KB1. AKT is involved in the phosphorylation of members of the FOXO factors (Forkhead family of transcription factors), leading to binding of 14-3-3 proteins and cytoplasmic localization. In particular, FOXO1 is phosphorylated at 'Thr-24', 'Ser-256' and 'Ser-319'. FOXO3 and FOXO4 are phosphorylated on equivalent sites. AKT has an important role in the regulation of NF-kappa-B-dependent gene transcription and positively regulates the activity of CREB1 (cyclic AMP (cAMP)-response element binding protein). The phosphorylation of CREB1 induces the binding of accessory proteins that are necessary for the transcription of pro-survival genes such as BCL2 and MCL1 (By similarity). AKT phosphorylates 'Ser-454' on ATP citrate lyase (ACLY), thereby potentially regulating ACLY activity and fatty acid synthesis (PubMed:12107176). Activates the 3B isoform of cyclic nucleotide phosphodiesterase (PDE3B) via phosphorylation of 'Ser-273', resulting in reduced cyclic AMP levels and inhibition of lipolysis (By similarity). Phosphorylates PIKFYVE on 'Ser-318', which results in increased PI(3)P-5 activity (PubMed:15546921). The Rho GTPase-activating protein DLC1 is another substrate and its phosphorylation is implicated in the regulation cell proliferation and cell growth (By similarity). AKT plays a role as key modulator of the AKT-mTOR signaling pathway controlling the tempo of the process of newborn neurons integration during adult neurogenesis, including correct neuron positioning, dendritic development and synapse formation (By similarity). Signals downstream of phosphatidylinositol 3-kinase (PI(3)K) to mediate the effects of various growth factors such as platelet-derived growth factor (PDGF), epidermal growth factor (EGF), insulin and insulin-like growth factor I (IGF-I) (By similarity). AKT mediates the antiapoptotic effects of IGF-I (By similarity). Essential for the SPATA13-mediated regulation of cell migration and adhesion assembly and disassembly (By similarity). May be involved in the regulation of the placental development (By similarity). Phosphorylates STK4/MST1 at 'Thr-120' and 'Thr-387' leading to inhibition of its: kinase activity, nuclear translocation, autophosphorylation and ability to phosphorylate FOXO3. Phosphorylates STK3/MST2 at 'Thr-117' and 'Thr-384' leading to inhibition of its: cleavage, kinase activity, autophosphorylation at Thr-180, binding to RASSF1 and nuclear translocation. Phosphorylates SRPK2 and enhances its kinase activity towards SRSF2 and ACIN1 and promotes its nuclear translocation. Phosphorylates RAF1 at 'Ser-259' and negatively regulates its activity. Phosphorylation of BAD stimulates its pro-apoptotic activity. Phosphorylates KAT6A at 'Thr-369' and this phosphorylation inhibits the interaction of KAT6A with PML and negatively regulates its acetylation activity towards p53/TP53. Phosphorylates palladin (PALLD), modulating cytoskeletal organization and cell motility. Phosphorylates prohibitin (PHB), playing an important role in cell metabolism and proliferation. Phosphorylates CDKN1A, for which phosphorylation at 'Thr-145' induces its release from CDK2 and cytoplasmic relocalization. These recent findings indicate that the AKT1 isoform has a more specific role in cell motility and proliferation. Phosphorylates CLK2 thereby controlling cell survival to ionizing radiation (By similarity). Phosphorylates PCK1 at 'Ser-90', reducing the binding affinity of PCK1 to oxaloacetate and changing PCK1 into an atypical protein kinase activity using GTP as donor (By similarity). Also acts as an activator of TMEM175 potassium channel activity in response to growth factors: forms the lysoK(GF) complex together with TMEM175 and acts by promoting TMEM175 channel activation, independently of its protein kinase activity (By similarity).
Gene Name:
AKT1
Uniprot ID:
P47196
Molecular weight:
55735.015
Enzyme Details
6. Girdin
General function:
Not Available
Specific function:
Bifunctional modulator of guanine nucleotide-binding proteins (G proteins) (PubMed:19211784, PubMed:27621449). Acts as a non-receptor guanine nucleotide exchange factor which binds to and activates guanine nucleotide-binding protein G(i) alpha subunits (PubMed:19211784, PubMed:21954290, PubMed:23509302, PubMed:25187647). Also acts as a guanine nucleotide dissociation inhibitor for guanine nucleotide-binding protein G(s) subunit alpha GNAS (PubMed:27621449). Essential for cell migration (PubMed:20462955, PubMed:16139227, PubMed:19211784, PubMed:21954290). Interacts in complex with G(i) alpha subunits with the EGFR receptor, retaining EGFR at the cell membrane following ligand stimulation and promoting EGFR signaling which triggers cell migration (PubMed:20462955). Binding to Gi-alpha subunits displaces the beta and gamma subunits from the heterotrimeric G-protein complex which enhances phosphoinositide 3-kinase (PI3K)-dependent phosphorylation and kinase activity of AKT1/PKB (PubMed:19211784). Phosphorylation of AKT1/PKB induces the phosphorylation of downstream effectors GSK3 and FOXO1/FKHR, and regulates DNA replication and cell proliferation (By similarity). Binds in its tyrosine-phosphorylated form to the phosphatidylinositol 3-kinase (PI3K) regulatory subunit PIK3R1 which enables recruitment of PIK3R1 to the EGFR receptor, enhancing PI3K activity and cell migration (PubMed:21954290). Plays a role as a key modulator of the AKT-mTOR signaling pathway, controlling the tempo of the process of newborn neuron integration during adult neurogenesis, including correct neuron positioning, dendritic development and synapse formation (By similarity). Inhibition of G(s) subunit alpha GNAS leads to reduced cellular levels of cAMP and suppression of cell proliferation (PubMed:27621449). Essential for the integrity of the actin cytoskeleton (PubMed:16139227, PubMed:19211784). Required for formation of actin stress fibers and lamellipodia (PubMed:15882442). May be involved in membrane sorting in the early endosome (PubMed:15882442). Plays a role in ciliogenesis and cilium morphology and positioning and this may partly be through regulation of the localization of scaffolding protein CROCC/Rootletin (PubMed:27623382).
Gene Name:
CCDC88A
Uniprot ID:
Q3V6T2
Molecular weight:
216039.89
Enzyme Details
7. Disrupted in schizophrenia 1 protein
General function:
Not Available
Specific function:
Involved in the regulation of multiple aspects of embryonic and adult neurogenesis (PubMed:19502360, PubMed:19303846). Required for neural progenitor proliferation in the ventrical/subventrical zone during embryonic brain development and in the adult dentate gyrus of the hippocampus (By similarity). Participates in the Wnt-mediated neural progenitor proliferation as a positive regulator by modulating GSK3B activity and CTNNB1 abundance (PubMed:19303846). Plays a role as a modulator of the AKT-mTOR signaling pathway controlling the tempo of the process of newborn neurons integration during adult neurogenesis, including neuron positioning, dendritic development and synapse formation (By similarity). Inhibits the activation of AKT-mTOR signaling upon interaction with CCDC88A (By similarity). Regulates the migration of early-born granule cell precursors toward the dentate gyrus during the hippocampal development (PubMed:19502360). Inhibits ATF4 transcription factor activity in neurons by disrupting ATF4 dimerization and DNA-binding (By similarity). Plays a role, together with PCNT, in the microtubule network formation (PubMed:18955030).
Gene Name:
DISC1
Uniprot ID:
Q9NRI5
Molecular weight:
93609.585