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Showing metabocard for Temed (HMDB0258800)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:32:53 UTC
Update Date2021-09-26 23:15:57 UTC
HMDB IDHMDB0258800
Secondary Accession NumbersNone
Metabolite Identification
Common NameTemed
DescriptionN,N,N',N'-tetramethylethylenediamine, also known as TEMED or tetramethyldiaminoethane, belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Based on a literature review a significant number of articles have been published on N,N,N',N'-tetramethylethylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Temed is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Temed 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 HMDB0258800 (Temed)


  Mrv1572004191602392D          

  8  7  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258800 (Temed)

HMDB0258800
     RDKit          3D
Temed
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.3078   -0.8959   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    0.2741   -0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    0.7376    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.1965    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.1432   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.0662   -0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.0993    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    1.0727   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.7860   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -0.8806   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -1.8441   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.7949    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    0.7597    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.0926    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    1.0817    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -0.6932    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.0644   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.7681   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.5300    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -0.9050    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -1.9056   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    0.8761    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    2.1203   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    1.0279   -1.5981 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
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for HMDB0258800 (Temed)


  Mrv1572004191602392D          

  8  7  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258800

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3

> <INCHI_KEY>
KWYHDKDOAIKMQN-UHFFFAOYSA-N

> <FORMULA>
C6H16N2

> <MOLECULAR_WEIGHT>
116.208

> <EXACT_MASS>
116.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.87218996428263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethyl]dimethylamine

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.2088139879999999

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.413704866794886

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
38.007200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temed

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0258800 (Temed)

HMDB0258800
     RDKit          3D
Temed
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.3078   -0.8959   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    0.2741   -0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    0.7376    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.1965    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.1432   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.0662   -0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.0993    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    1.0727   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.7860   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -0.8806   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -1.8441   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.7949    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    0.7597    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.0926    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    1.0817    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -0.6932    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.0644   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.7681   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.5300    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -0.9050    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -1.9056   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    0.8761    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    2.1203   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    1.0279   -1.5981 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
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

PDB for HMDB0258800 (Temed)

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       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.207  -0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    6                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0258800 (Temed)

COMPND    HMDB0258800
HETATM    1  C1  UNL     1      -2.308  -0.896  -0.767  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.842   0.274  -0.087  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.809   0.738   0.890  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.514   0.197   0.435  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.542   0.143  -0.635  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.860   0.066  -0.167  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.309  -1.099   0.482  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.787   1.073  -0.493  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.080  -0.786  -1.844  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.437  -0.881  -0.703  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.996  -1.844  -0.324  1.00  0.00           H  
HETATM   12  H4  UNL     1      -3.068   1.795   0.675  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.272   0.760   1.884  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.707   0.093   0.947  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.354   1.082   1.097  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.467  -0.693   1.114  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.430   1.064  -1.243  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.331  -0.768  -1.280  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.617  -1.530   1.232  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.298  -0.905   0.962  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.458  -1.906  -0.285  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.747   0.876   0.001  1.00  0.00           H  
HETATM   23  H15 UNL     1       2.473   2.120  -0.292  1.00  0.00           H  
HETATM   24  H16 UNL     1       3.005   1.028  -1.598  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    8
CONECT    7   19   20   21
CONECT    8   22   23   24
END
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SMILES for HMDB0258800 (Temed)

CN(C)CCN(C)C
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INCHI for HMDB0258800 (Temed)

InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N,N,N',n'-tetramethyl-1,2-ethanediamineChEBI
TEMEDChEBI
TetramethyldiaminoethaneChEBI
TMEDAChEBI
TmenChEBI
TetramethylethylenediamineMeSH
N,N,N',n'-tetramethylethylenediamine dihydrochlorideMeSH
TMEDA complexMeSH
N,N,N',n'-tetramethylethylenediamine hydrochlorideMeSH
N,N,N',n'-tetramethyl-1,2-diaminoethaneMeSH
N,N,N',n'-tetramethylethylenediamineMeSH
Chemical FormulaC6H16N2
Average Molecular Weight116.208
Monoisotopic Molecular Weight116.131348523
IUPAC Name[2-(dimethylamino)ethyl]dimethylamine
Traditional Nametemed
CAS Registry NumberNot Available
SMILES
CN(C)CCN(C)C
InChI Identifier
InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
InChI KeyKWYHDKDOAIKMQN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.33ALOGPS
logP0.21ChemAxon
logS0.69ALOGPS
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.01 m³·mol⁻¹ChemAxon
Polarizability14.87 ųChemAxon
Number of Rings0ChemAxon
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]+128.39130932474
DeepCCS[M-H]-126.12230932474
DeepCCS[M-2H]-162.13530932474
DeepCCS[M+Na]+137.13730932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-138.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TemedCN(C)CCN(C)C919.8Standard polar33892256
TemedCN(C)CCN(C)C763.8Standard non polar33892256
TemedCN(C)CCN(C)C812.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Temed GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-358d91b0b6b8278e4dba2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Temed GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temed 10V, Positive-QTOFsplash10-014i-1900000000-c04f9ef0eaf39d29f3212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temed 20V, Positive-QTOFsplash10-00di-9300000000-a1d3920d731e5fc281682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temed 40V, Positive-QTOFsplash10-00di-9000000000-4cece9dcee20e4ffdcf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temed 10V, Negative-QTOFsplash10-014i-0900000000-16467250b79126d87dfb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temed 20V, Negative-QTOFsplash10-014i-3900000000-96c48d34ac3df56740f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temed 40V, Negative-QTOFsplash10-00di-9100000000-488fbb29c7c441e7dcda2016-08-03Wishart 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 ID7746
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetramethylethylenediamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID32850
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1262761
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 ]