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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:42:55 UTC

Update Date

2021-09-26 23:02:12 UTC

HMDB ID

HMDB0250623

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclen

Description

1,4,7,10-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
[12]AneN4	ChEBI
Cyclen	ChEBI
Tris acetic acid-1,4,7,10-tetraazacyclododecane	MeSH
1,4,7,10-Tetraazacyclododecane	MeSH

Chemical Formula

C₈H₂₀N₄

Average Molecular Weight

172.2712

Monoisotopic Molecular Weight

172.16879666

IUPAC Name

1,4,7,10-tetraazacyclododecane

Traditional Name

cyclen

CAS Registry Number

Not 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 Key

QBPPRVHXOZRESW-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

azacycloalkane (CHEBI:37391 )
saturated organic heteromonocyclic parent (CHEBI:37391 )
crown amine (CHEBI:37391 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	48.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.9 m³·mol⁻¹	ChemAxon
Polarizability	20.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	134.507	30932474
DeepCCS	[M-H]-	130.919	30932474
DeepCCS	[M-2H]-	168.009	30932474
DeepCCS	[M+Na]+	143.268	30932474
AllCCS	[M+H]+	137.3	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	141.4	32859911
AllCCS	[M+Na]+	142.6	32859911
AllCCS	[M-H]-	138.7	32859911
AllCCS	[M+Na-2H]-	140.2	32859911
AllCCS	[M+HCOO]-	141.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclen	C1CNCCNCCNCCN1	2756.3	Standard polar	33892256
Cyclen	C1CNCCNCCNCCN1	1724.3	Standard non polar	33892256
Cyclen	C1CNCCNCCNCCN1	1555.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclen,1TMS,isomer #1	C[Si](C)(C)N1CCNCCNCCNCC1	1845.7	Semi standard non polar	33892256
Cyclen,1TMS,isomer #1	C[Si](C)(C)N1CCNCCNCCNCC1	1616.1	Standard non polar	33892256
Cyclen,1TMS,isomer #1	C[Si](C)(C)N1CCNCCNCCNCC1	3946.1	Standard polar	33892256
Cyclen,2TMS,isomer #1	C[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C)CC1	1915.0	Semi standard non polar	33892256
Cyclen,2TMS,isomer #1	C[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C)CC1	1803.5	Standard non polar	33892256
Cyclen,2TMS,isomer #1	C[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C)CC1	3748.2	Standard polar	33892256
Cyclen,2TMS,isomer #2	C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCNCC1	1995.3	Semi standard non polar	33892256
Cyclen,2TMS,isomer #2	C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCNCC1	1841.1	Standard non polar	33892256
Cyclen,2TMS,isomer #2	C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCNCC1	3488.4	Standard polar	33892256
Cyclen,3TMS,isomer #1	C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCN([Si](C)(C)C)CC1	1970.2	Semi standard non polar	33892256
Cyclen,3TMS,isomer #1	C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCN([Si](C)(C)C)CC1	2033.8	Standard non polar	33892256
Cyclen,3TMS,isomer #1	C[Si](C)(C)N1CCNCCN([Si](C)(C)C)CCN([Si](C)(C)C)CC1	3153.1	Standard polar	33892256
Cyclen,4TMS,isomer #1	C[Si](C)(C)N1CCN([Si](C)(C)C)CCN([Si](C)(C)C)CCN([Si](C)(C)C)CC1	2050.3	Semi standard non polar	33892256
Cyclen,4TMS,isomer #1	C[Si](C)(C)N1CCN([Si](C)(C)C)CCN([Si](C)(C)C)CCN([Si](C)(C)C)CC1	2210.2	Standard non polar	33892256
Cyclen,4TMS,isomer #1	C[Si](C)(C)N1CCN([Si](C)(C)C)CCN([Si](C)(C)C)CCN([Si](C)(C)C)CC1	2655.8	Standard polar	33892256
Cyclen,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCNCCNCC1	2044.3	Semi standard non polar	33892256
Cyclen,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCNCCNCC1	1852.0	Standard non polar	33892256
Cyclen,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCNCCNCC1	4302.4	Standard polar	33892256
Cyclen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C(C)(C)C)CC1	2351.9	Semi standard non polar	33892256
Cyclen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C(C)(C)C)CC1	2258.2	Standard non polar	33892256
Cyclen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCNCCN([Si](C)(C)C(C)(C)C)CC1	4013.3	Standard polar	33892256
Cyclen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCNCC1	2361.2	Semi standard non polar	33892256
Cyclen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCNCC1	2299.1	Standard non polar	33892256
Cyclen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCNCC1	3708.6	Standard polar	33892256
Cyclen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC1	2682.8	Semi standard non polar	33892256
Cyclen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC1	2667.7	Standard non polar	33892256
Cyclen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCNCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CC1	3351.9	Standard polar	33892256
Cyclen,4TBDMS,isomer #1	CC(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)CC1	3026.2	Semi standard non polar	33892256
Cyclen,4TBDMS,isomer #1	CC(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)CC1	2979.5	Standard non polar	33892256
Cyclen,4TBDMS,isomer #1	CC(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)CC1	3047.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclen GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-ef2ffc32fe3ef1e6d116	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclen 10V, Positive-QTOF	splash10-00di-0900000000-224167d9d4b8ace80f6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclen 20V, Positive-QTOF	splash10-00di-0900000000-224167d9d4b8ace80f6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclen 40V, Positive-QTOF	splash10-00di-0900000000-a838e7934e2c05825a19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclen 10V, Negative-QTOF	splash10-00di-0900000000-4953fb276f4c833279fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclen 20V, Negative-QTOF	splash10-00di-0900000000-4953fb276f4c833279fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclen 40V, Negative-QTOF	splash10-01b9-0900000000-acd6f3e4ae470152f691	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

64963

PDB ID

Not Available

ChEBI ID

37391

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Cyclen (HMDB0250623)

MOL for HMDB0250623 (Cyclen)

3D MOL for HMDB0250623 (Cyclen)

3D SDF for HMDB0250623 (Cyclen)

3D-SDF for HMDB0250623 (Cyclen)

PDB for HMDB0250623 (Cyclen)

3D PDB for HMDB0250623 (Cyclen)

SMILES for HMDB0250623 (Cyclen)

INCHI for HMDB0250623 (Cyclen)

Structure for HMDB0250623 (Cyclen)

3D Structure for HMDB0250623 (Cyclen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra