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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:08:13 UTC

Update Date

2021-09-26 23:05:55 UTC

HMDB ID

HMDB0252973

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Guanidinoethyl disulfide

Description

Guanidinoethyl disulfide belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Based on a literature review a small amount of articles have been published on Guanidinoethyl disulfide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Guanidinoethyl disulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Guanidinoethyl disulfide 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

HMDB0252973
     RDKit          3D
Guanidinoethyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.7693   -0.9498   -1.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.2750   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    0.5953    0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -0.4815   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.1671    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1884    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.4805   -1.1979 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.8428   -0.4093 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    0.0158    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -0.9494    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.2276    0.9693 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.2065    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    0.9055    0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.0031   -1.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -1.6044   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -0.8187   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.5875    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595    0.2044    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -0.6256    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.6289    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.6197    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.0040   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.6047   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7382    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.7808   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.3962    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    0.3070    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    1.9424    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -0.9923   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.8007   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv1652309112113082D          

 14 13  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 N   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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252973

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCSSCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)

> <INCHI_KEY>
IRMTXMJNHRISQH-UHFFFAOYSA-N

> <FORMULA>
C6H16N6S2

> <MOLECULAR_WEIGHT>
236.36

> <EXACT_MASS>
236.087786887

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.366730112334956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-[2-({2-[(diaminomethylidene)amino]ethyl}disulfanyl)ethyl]guanidine

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.5281715206666666

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.79251785499352

> <JCHEM_POLAR_SURFACE_AREA>
128.79999999999998

> <JCHEM_REFRACTIVITY>
64.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-[2-({2-[(diaminomethylidene)amino]ethyl}disulfanyl)ethyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252973
     RDKit          3D
Guanidinoethyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.7693   -0.9498   -1.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.2750   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    0.5953    0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -0.4815   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.1671    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1884    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.4805   -1.1979 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.8428   -0.4093 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    0.0158    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -0.9494    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.2276    0.9693 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.2065    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    0.9055    0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.0031   -1.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -1.6044   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -0.8187   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.5875    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595    0.2044    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -0.6256    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.6289    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.6197    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.0040   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.6047   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7382    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.7808   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.3962    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    0.3070    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    1.9424    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -0.9923   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.8007   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.956   3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.622   1.127   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.715   2.667   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.619   4.977   0.000  0.00  0.00           N+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0252973
HETATM    1  N1  UNL     1      -5.769  -0.950  -1.280  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.011  -0.275  -0.284  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.620   0.595   0.682  1.00  0.00           N  
HETATM    4  N3  UNL     1      -3.729  -0.482  -0.285  1.00  0.00           N  
HETATM    5  C2  UNL     1      -2.874   0.167   0.697  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.974   1.188   0.038  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.896   0.480  -1.198  1.00  0.00           S  
HETATM    8  S2  UNL     1       0.538  -0.843  -0.409  1.00  0.00           S  
HETATM    9  C4  UNL     1       2.074   0.016   0.055  1.00  0.00           C  
HETATM   10  C5  UNL     1       3.081  -0.949   0.614  1.00  0.00           C  
HETATM   11  N4  UNL     1       4.285  -0.228   0.969  1.00  0.00           N  
HETATM   12  C6  UNL     1       5.097   0.207   0.085  1.00  0.00           C  
HETATM   13  N5  UNL     1       6.259   0.905   0.479  1.00  0.00           N  
HETATM   14  N6  UNL     1       4.849  -0.003  -1.287  1.00  0.00           N  
HETATM   15  H1  UNL     1      -6.537  -1.604  -1.014  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.591  -0.819  -2.300  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.700   1.588   0.421  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.959   0.204   1.608  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.302  -0.626   1.202  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.533   0.629   1.461  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.333   1.620   0.849  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.577   2.004  -0.405  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.491   0.605  -0.776  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.788   0.738   0.853  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.292  -1.781  -0.079  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.708  -1.396   1.577  1.00  0.00           H  
HETATM   27  H13 UNL     1       7.023   0.307   0.916  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.392   1.942   0.363  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.928  -0.992  -1.652  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.600   0.801  -1.901  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    4    4
CONECT    3   17   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   27   28
CONECT   14   29   30
END

HMDB0252973
     RDKit          3D
Guanidinoethyl disulfide
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.7693   -0.9498   -1.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.2750   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    0.5953    0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -0.4815   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.1671    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1884    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.4805   -1.1979 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.8428   -0.4093 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    0.0158    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -0.9494    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.2276    0.9693 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.2065    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    0.9055    0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.0031   -1.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -1.6044   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -0.8187   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.5875    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595    0.2044    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -0.6256    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.6289    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.6197    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.0040   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.6047   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7382    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.7808   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.3962    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    0.3070    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    1.9424    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -0.9923   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.8007   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Guanidinoethyl disulphide	Generator
Bis(2-guanidinoethyl)disulfide	HMDB
Bis(2-guanidinoethyl)disulfide dihydrobromide	HMDB
Guanidinoethyldisulfide	HMDB

Chemical Formula

C₆H₁₆N₆S₂

Average Molecular Weight

236.36

Monoisotopic Molecular Weight

236.087786887

IUPAC Name

N''-[2-({2-[(diaminomethylidene)amino]ethyl}disulfanyl)ethyl]guanidine

Traditional Name

N''-[2-({2-[(diaminomethylidene)amino]ethyl}disulfanyl)ethyl]guanidine

CAS Registry Number

Not Available

SMILES

NC(N)=NCCSSCCN=C(N)N

InChI Identifier

InChI=1S/C6H16N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)

InChI Key

IRMTXMJNHRISQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Guanidines

Alternative Parents

Substituents

Dialkyldisulfide
Organic disulfide
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-0.63	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	11.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.06 m³·mol⁻¹	ChemAxon
Polarizability	25.37 Å³	ChemAxon
Number of Rings	0	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]+	148.035	30932474
DeepCCS	[M-H]-	145.33	30932474
DeepCCS	[M-2H]-	181.369	30932474
DeepCCS	[M+Na]+	156.907	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.9	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	150.0	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	153.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2764 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	369.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	279.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	25.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	278.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1052.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	569.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	37.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	574.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	944.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	802.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	407.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guanidinoethyl disulfide	NC(N)=NCCSSCCN=C(N)N	3338.5	Standard polar	33892256
Guanidinoethyl disulfide	NC(N)=NCCSSCCN=C(N)N	2210.2	Standard non polar	33892256
Guanidinoethyl disulfide	NC(N)=NCCSSCCN=C(N)N	2909.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Guanidinoethyl disulfide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N	2774.7	Semi standard non polar	33892256
Guanidinoethyl disulfide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N	2290.7	Standard non polar	33892256
Guanidinoethyl disulfide,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N	5067.9	Standard polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N)N)N[Si](C)(C)C	2847.7	Semi standard non polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N)N)N[Si](C)(C)C	2324.9	Standard non polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N)N)N[Si](C)(C)C	5041.3	Standard polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N[Si](C)(C)C	2875.0	Semi standard non polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N[Si](C)(C)C	2404.5	Standard non polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N[Si](C)(C)C	5008.1	Standard polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N)[Si](C)(C)C	2784.5	Semi standard non polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N)[Si](C)(C)C	2456.7	Standard non polar	33892256
Guanidinoethyl disulfide,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N)[Si](C)(C)C	5140.2	Standard polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2937.1	Semi standard non polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2364.6	Standard non polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #1	C[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	4900.4	Standard polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	2827.3	Semi standard non polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	2523.5	Standard non polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	4936.2	Standard polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2876.8	Semi standard non polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2516.2	Standard non polar	33892256
Guanidinoethyl disulfide,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	4999.1	Standard polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3012.6	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	2315.2	Standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4610.6	Standard polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2938.3	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2433.9	Standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4704.8	Standard polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2887.3	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2518.7	Standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4648.0	Standard polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCSSCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2776.6	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCSSCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2695.1	Standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCSSCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4756.5	Standard polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2882.8	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2609.7	Standard non polar	33892256
Guanidinoethyl disulfide,4TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4905.0	Standard polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2930.6	Semi standard non polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2430.4	Standard non polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4201.7	Standard polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2933.1	Semi standard non polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2614.0	Standard non polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4461.8	Standard polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2850.1	Semi standard non polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2644.5	Standard non polar	33892256
Guanidinoethyl disulfide,5TMS,isomer #3	C[Si](C)(C)NC(N)=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4435.6	Standard polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2963.3	Semi standard non polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2599.5	Standard non polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3778.1	Standard polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2964.1	Semi standard non polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2546.2	Standard non polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #2	C[Si](C)(C)NC(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3793.6	Standard polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2971.6	Semi standard non polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2749.8	Standard non polar	33892256
Guanidinoethyl disulfide,6TMS,isomer #3	C[Si](C)(C)N(C(N)=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4242.1	Standard polar	33892256
Guanidinoethyl disulfide,7TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3032.8	Semi standard non polar	33892256
Guanidinoethyl disulfide,7TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2743.2	Standard non polar	33892256
Guanidinoethyl disulfide,7TMS,isomer #1	C[Si](C)(C)NC(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3359.4	Standard polar	33892256
Guanidinoethyl disulfide,8TMS,isomer #1	C[Si](C)(C)N(C(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3091.2	Semi standard non polar	33892256
Guanidinoethyl disulfide,8TMS,isomer #1	C[Si](C)(C)N(C(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2902.8	Standard non polar	33892256
Guanidinoethyl disulfide,8TMS,isomer #1	C[Si](C)(C)N(C(=NCCSSCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2994.5	Standard polar	33892256
Guanidinoethyl disulfide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N	2917.0	Semi standard non polar	33892256
Guanidinoethyl disulfide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N	2498.4	Standard non polar	33892256
Guanidinoethyl disulfide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N	5145.0	Standard polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N)N[Si](C)(C)C(C)(C)C	3179.4	Semi standard non polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N)N[Si](C)(C)C(C)(C)C	2741.6	Standard non polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N)N[Si](C)(C)C(C)(C)C	5001.6	Standard polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N[Si](C)(C)C(C)(C)C	3179.0	Semi standard non polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N[Si](C)(C)C(C)(C)C	2784.7	Standard non polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N[Si](C)(C)C(C)(C)C	5074.6	Standard polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N)[Si](C)(C)C(C)(C)C	3056.9	Semi standard non polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N)[Si](C)(C)C(C)(C)C	2847.4	Standard non polar	33892256
Guanidinoethyl disulfide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N)[Si](C)(C)C(C)(C)C	5205.4	Standard polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3424.2	Semi standard non polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2907.6	Standard non polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4811.3	Standard polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.6	Semi standard non polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.7	Standard non polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4858.3	Standard polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3340.0	Semi standard non polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3056.7	Standard non polar	33892256
Guanidinoethyl disulfide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5027.8	Standard polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3697.5	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2924.5	Standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4396.1	Standard polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3579.0	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3116.7	Standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4664.4	Standard polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.6	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.3	Standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4620.3	Standard polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCSSCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.2	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCSSCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.1	Standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCSSCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4706.4	Standard polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.8	Semi standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3284.0	Standard non polar	33892256
Guanidinoethyl disulfide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4998.8	Standard polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3785.0	Semi standard non polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3210.7	Standard non polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4071.8	Standard polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3757.1	Semi standard non polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.7	Standard non polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCSSCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4497.2	Standard polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3726.0	Semi standard non polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.1	Standard non polar	33892256
Guanidinoethyl disulfide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCSSCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4425.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidinoethyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00y3-9500000000-e2927dbcd1321ff677fc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidinoethyl disulfide 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 - Guanidinoethyl disulfide 10V, Positive-QTOF	splash10-000i-0190000000-fc9e1b63ce2021a44982	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidinoethyl disulfide 20V, Positive-QTOF	splash10-014i-4910000000-52c8749dbfab4ff5510c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidinoethyl disulfide 40V, Positive-QTOF	splash10-03di-9200000000-f1d24df89669f71d0aa9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidinoethyl disulfide 10V, Negative-QTOF	splash10-0006-0920000000-2550568c9d5b304b2c1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidinoethyl disulfide 20V, Negative-QTOF	splash10-03di-9500000000-462e43ae8481c0163338	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidinoethyl disulfide 40V, Negative-QTOF	splash10-00dl-9100000000-ea30772766a5c52850ef	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

3401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3521

PDB ID

Not Available

ChEBI ID

Not Available

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 Guanidinoethyl disulfide (HMDB0252973)

MOL for HMDB0252973 (Guanidinoethyl disulfide)

3D MOL for HMDB0252973 (Guanidinoethyl disulfide)

3D SDF for HMDB0252973 (Guanidinoethyl disulfide)

3D-SDF for HMDB0252973 (Guanidinoethyl disulfide)

PDB for HMDB0252973 (Guanidinoethyl disulfide)

3D PDB for HMDB0252973 (Guanidinoethyl disulfide)

SMILES for HMDB0252973 (Guanidinoethyl disulfide)

INCHI for HMDB0252973 (Guanidinoethyl disulfide)

Structure for HMDB0252973 (Guanidinoethyl disulfide)

3D Structure for HMDB0252973 (Guanidinoethyl disulfide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra