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Showing metabocard for Cyclen (HMDB0250623)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:42:55 UTC
Update Date2021-09-26 23:02:12 UTC
HMDB IDHMDB0250623
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclen
Description1,4,7,10-tetraazacyclododecane, also known as [12]anen4 or cyclen, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 1,4,7,10-tetraazacyclododecane is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclen 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 HMDB0250623 (Cyclen)


  Mrv0541 05041413322D          

 12 12  0  0  0  0            999 V2000
    2.1434    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    1.4289   -1.6500    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
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250623 (Cyclen)

HMDB0250623
     RDKit          3D
Cyclen
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.2115   -2.3240    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -1.1220   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.0910    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.2503   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    2.1056   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.4568    0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.5603    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.1568   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.0065    0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.1496    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -1.4860   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -2.5880   -0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -2.2668    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -3.2158   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -0.9432   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.2663   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.0143    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    0.9227   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    1.8362    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    1.5893   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    3.0452   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    3.4233    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.0669    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.6658    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    0.9939   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.9913   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    0.2797    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -2.0270    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.1458    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -1.8322   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.5850   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -3.5039   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 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
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END
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3D SDF for HMDB0250623 (Cyclen)


  Mrv0541 05041413322D          

 12 12  0  0  0  0            999 V2000
    2.1434    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    1.4289   -1.6500    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
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250623

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CNCCNCCNCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2

> <INCHI_KEY>
QBPPRVHXOZRESW-UHFFFAOYSA-N

> <FORMULA>
C8H20N4

> <MOLECULAR_WEIGHT>
172.2712

> <EXACT_MASS>
172.16879666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.014848534751966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,7,10-tetraazacyclododecane

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.45761366

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.170059306814972

> <JCHEM_POLAR_SURFACE_AREA>
48.12

> <JCHEM_REFRACTIVITY>
50.89759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclen

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250623 (Cyclen)

HMDB0250623
     RDKit          3D
Cyclen
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.2115   -2.3240    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -1.1220   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.0910    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.2503   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    2.1056   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.4568    0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.5603    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.1568   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.0065    0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.1496    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -1.4860   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -2.5880   -0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -2.2668    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -3.2158   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -0.9432   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.2663   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.0143    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    0.9227   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    1.8362    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    1.5893   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    3.0452   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    3.4233    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.0669    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.6658    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    0.9939   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.9913   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    0.2797    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -2.0270    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.1458    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -1.8322   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.5850   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -3.5039   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 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
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END
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PDB for HMDB0250623 (Cyclen)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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  C   UNK     0       0.000   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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    9                                                       
CONECT    2    1   10                                                       
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5    6   10                                                       
CONECT    6    5   12                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9    1    3                                                       
CONECT   10    2    5                                                       
CONECT   11    4    7                                                       
CONECT   12    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0250623 (Cyclen)

COMPND    HMDB0250623
HETATM    1  C1  UNL     1      -1.211  -2.324   0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.840  -1.122  -0.321  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.591   0.091   0.461  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.075   1.250  -0.229  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.883   2.106  -0.644  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.028   2.457   0.400  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.990   1.560   0.783  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.950   1.157  -0.290  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.708   0.006   0.117  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.941  -1.150   0.418  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.879  -1.486  -0.583  1.00  0.00           C  
HETATM   12  N4  UNL     1       0.127  -2.588  -0.085  1.00  0.00           N  
HETATM   13  H1  UNL     1      -1.350  -2.267   1.391  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.834  -3.216  -0.024  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.616  -0.943  -1.373  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.959  -1.266  -0.265  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.923   0.014   1.424  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.557   0.923  -1.178  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.792   1.836   0.380  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.429   1.589  -1.498  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.343   3.045  -1.072  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.044   3.423   0.691  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.609   2.067   1.583  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.568   0.666   1.280  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.509   0.994  -1.274  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.700   1.991  -0.426  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.233   0.280   0.992  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.652  -2.027   0.431  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.489  -1.146   1.447  1.00  0.00           H  
HETATM   30  H18 UNL     1       1.382  -1.832  -1.533  1.00  0.00           H  
HETATM   31  H19 UNL     1       0.309  -0.585  -0.802  1.00  0.00           H  
HETATM   32  H20 UNL     1       0.338  -3.504  -0.481  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32
END
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SMILES for HMDB0250623 (Cyclen)

C1CNCCNCCNCCN1
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INCHI for HMDB0250623 (Cyclen)

InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
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Synonyms
ValueSource
[12]AneN4ChEBI
CyclenChEBI
Tris acetic acid-1,4,7,10-tetraazacyclododecaneMeSH
1,4,7,10-TetraazacyclododecaneMeSH
Chemical FormulaC8H20N4
Average Molecular Weight172.2712
Monoisotopic Molecular Weight172.16879666
IUPAC Name1,4,7,10-tetraazacyclododecane
Traditional Namecyclen
CAS Registry NumberNot Available
SMILES
C1CNCCNCCNCCN1
InChI Identifier
InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
InChI KeyQBPPRVHXOZRESW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Azacycle
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-1.2ALOGPS
logP-1.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area48.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.9 m³·mol⁻¹ChemAxon
Polarizability20.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.50730932474
DeepCCS[M-H]-130.91930932474
DeepCCS[M-2H]-168.00930932474
DeepCCS[M+Na]+143.26830932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.632859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-140.232859911
AllCCS[M+HCOO]-141.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclenC1CNCCNCCNCCN12756.3Standard polar33892256
CyclenC1CNCCNCCNCCN11724.3Standard non polar33892256
CyclenC1CNCCNCCNCCN11555.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclen,1TMS,isomer #1C[Si](C)(C)N1CCNCCNCCNCC11845.7Semi standard non polar33892256
Cyclen,1TMS,isomer #1C[Si](C)(C)N1CCNCCNCCNCC11616.1Standard non polar33892256
Cyclen,1TMS,isomer #1C[Si](C)(C)N1CCNCCNCCNCC13946.1Standard polar33892256
Cyclen,2TMS,isomer #1C[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C)CC11915.0Semi standard non polar33892256
Cyclen,2TMS,isomer #1C[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C)CC11803.5Standard non polar33892256
Cyclen,2TMS,isomer #1C[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C)CC13748.2Standard polar33892256
Cyclen,2TMS,isomer #2C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCNCC11995.3Semi standard non polar33892256
Cyclen,2TMS,isomer #2C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCNCC11841.1Standard non polar33892256
Cyclen,2TMS,isomer #2C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCNCC13488.4Standard polar33892256
Cyclen,3TMS,isomer #1C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCN([Si](C)(C)C)CC11970.2Semi standard non polar33892256
Cyclen,3TMS,isomer #1C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCN([Si](C)(C)C)CC12033.8Standard non polar33892256
Cyclen,3TMS,isomer #1C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCN([Si](C)(C)C)CC13153.1Standard polar33892256
Cyclen,4TMS,isomer #1C[Si](C)(C)N1CCN([Si](C)(C)C)CCN([Si](C)(C)C)CCN([Si](C)(C)C)CC12050.3Semi standard non polar33892256
Cyclen,4TMS,isomer #1C[Si](C)(C)N1CCN([Si](C)(C)C)CCN([Si](C)(C)C)CCN([Si](C)(C)C)CC12210.2Standard non polar33892256
Cyclen,4TMS,isomer #1C[Si](C)(C)N1CCN([Si](C)(C)C)CCN([Si](C)(C)C)CCN([Si](C)(C)C)CC12655.8Standard polar33892256
Cyclen,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCNCCNCC12044.3Semi standard non polar33892256
Cyclen,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCNCCNCC11852.0Standard non polar33892256
Cyclen,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCNCCNCC14302.4Standard polar33892256
Cyclen,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C(C)(C)C)CC12351.9Semi standard non polar33892256
Cyclen,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C(C)(C)C)CC12258.2Standard non polar33892256
Cyclen,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C(C)(C)C)CC14013.3Standard polar33892256
Cyclen,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCNCC12361.2Semi standard non polar33892256
Cyclen,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCNCC12299.1Standard non polar33892256
Cyclen,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCNCC13708.6Standard polar33892256
Cyclen,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC12682.8Semi standard non polar33892256
Cyclen,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC12667.7Standard non polar33892256
Cyclen,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC13351.9Standard polar33892256
Cyclen,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC13026.2Semi standard non polar33892256
Cyclen,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC12979.5Standard non polar33892256
Cyclen,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC13047.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclen GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-ef2ffc32fe3ef1e6d1162021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclen 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 - Cyclen 10V, Positive-QTOFsplash10-00di-0900000000-224167d9d4b8ace80f6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclen 20V, Positive-QTOFsplash10-00di-0900000000-224167d9d4b8ace80f6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclen 40V, Positive-QTOFsplash10-00di-0900000000-a838e7934e2c05825a192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclen 10V, Negative-QTOFsplash10-00di-0900000000-4953fb276f4c833279fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclen 20V, Negative-QTOFsplash10-00di-0900000000-4953fb276f4c833279fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclen 40V, Negative-QTOFsplash10-01b9-0900000000-acd6f3e4ae470152f6912021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound64963
PDB IDNot Available
ChEBI ID37391
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 ]