Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:10:46 UTC

Update Date

2021-09-26 22:50:32 UTC

HMDB ID

HMDB0243492

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Grotan

Description

4719-04-4, also known as grotan BK, belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions. 4719-04-4 is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Grotan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Grotan 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

HMDB0243492
     RDKit          3D
Grotan
 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.8359    3.3842   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.6008   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    2.6532   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.2587   -0.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    0.7702    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -0.6689   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.2916    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.9640   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.6487    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2673    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.8431   -0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -1.2949    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.7721    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -3.0502    0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    0.5997   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    3.8381    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    4.6609   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    3.4733   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.7930    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.8882   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.0194    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    1.2154   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.4040    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.0923    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.1179   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.3424   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4332    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -0.9691    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -2.3893    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -0.9269    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.8365   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -3.2129   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -3.3070    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -2.4442    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.8888    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.9972   -1.2328 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
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15  4  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 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
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
M  END

  Mrv1572004191603392D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.0625    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243492

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN1CN(CCO)CN(CCO)C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2

> <INCHI_KEY>
HUHGPYXAVBJSJV-UHFFFAOYSA-N

> <FORMULA>
C9H21N3O3

> <MOLECULAR_WEIGHT>
219.285

> <EXACT_MASS>
219.158291548

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.61869284003726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethan-1-ol

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-1.6840696420000003

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.588549648051217

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.111428368218984

> <JCHEM_PKA_STRONGEST_BASIC>
4.1166717463663085

> <JCHEM_POLAR_SURFACE_AREA>
70.41000000000001

> <JCHEM_REFRACTIVITY>
57.362700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grotan BK

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243492
     RDKit          3D
Grotan
 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.8359    3.3842   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.6008   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    2.6532   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.2587   -0.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    0.7702    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -0.6689   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.2916    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.9640   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.6487    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2673    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.8431   -0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -1.2949    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.7721    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -3.0502    0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    0.5997   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    3.8381    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    4.6609   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    3.4733   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.7930    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.8882   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.0194    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    1.2154   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.4040    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.0923    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.1179   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.3424   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4332    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -0.9691    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -2.3893    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -0.9269    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.8365   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -3.2129   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -3.3070    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -2.4442    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.8888    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.9972   -1.2328 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
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15  4  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 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
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
M  END

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667  -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
HETATM   13  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    4   10                                                       
CONECT    2    5   11                                                       
CONECT    3    6   12                                                       
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7   10   11                                                       
CONECT    8   10   12                                                       
CONECT    9   11   12                                                       
CONECT   10    1    7    8                                                  
CONECT   11    2    7    9                                                  
CONECT   12    3    8    9                                                  
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0243492
HETATM    1  O1  UNL     1      -1.836   3.384  -0.121  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.673   3.601  -0.882  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.408   2.653  -0.505  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.157   1.259  -0.737  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.882   0.770   0.100  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.941  -0.669  -0.072  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.100  -1.292   0.469  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.385  -0.964  -0.252  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.423  -1.649   0.370  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.272  -1.267   0.326  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.376  -0.843  -0.535  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.621  -1.295   0.058  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.795  -2.772   0.040  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.045  -3.050   0.637  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.436   0.600  -0.493  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.655   3.838   0.760  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.391   4.661  -0.750  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.980   3.473  -1.959  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.696   2.793   0.572  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.356   2.888  -1.053  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.801   1.019   1.171  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.857   1.215  -0.268  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.987  -2.404   0.364  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.274  -1.092   1.542  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.539   0.118  -0.217  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.328  -1.342  -1.296  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.516  -1.433   1.330  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.525  -0.969   1.353  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.193  -2.389   0.222  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.632  -0.927   1.100  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.439  -0.837  -0.557  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.858  -3.213  -0.968  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.038  -3.307   0.659  1.00  0.00           H  
HETATM   34  H19 UNL     1       4.744  -2.444   0.303  1.00  0.00           H  
HETATM   35  H20 UNL     1       1.834   0.889   0.522  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.145   0.997  -1.233  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   15
CONECT    5    6   21   22
CONECT    6    7   10
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   27
CONECT   10   11   28   29
CONECT   11   12   15
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   34
CONECT   15   35   36
END

HMDB0243492
     RDKit          3D
Grotan
 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.8359    3.3842   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.6008   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    2.6532   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.2587   -0.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    0.7702    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -0.6689   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.2916    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.9640   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.6487    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2673    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.8431   -0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -1.2949    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.7721    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -3.0502    0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    0.5997   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    3.8381    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    4.6609   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    3.4733   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.7930    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.8882   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    1.0194    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    1.2154   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.4040    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.0923    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    0.1179   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.3424   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4332    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -0.9691    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -2.3893    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -0.9269    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.8365   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -3.2129   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -3.3070    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -2.4442    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.8888    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.9972   -1.2328 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
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15  4  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 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
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Grotan BK	MeSH
1,3,5-Tris(hydroxy-ethyl)S-hexahydrotriazine	MeSH

Chemical Formula

C₉H₂₁N₃O₃

Average Molecular Weight

219.285

Monoisotopic Molecular Weight

219.158291548

IUPAC Name

2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethan-1-ol

Traditional Name

grotan BK

CAS Registry Number

Not Available

SMILES

OCCN1CN(CCO)CN(CCO)C1

InChI Identifier

InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2

InChI Key

HUHGPYXAVBJSJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazinanes

Sub Class

1,3,5-triazinanes

Direct Parent

1,3,5-triazinanes

Alternative Parents

Substituents

1,3,5-triazinane
Azacycle
Aminal
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.4	ALOGPS
logP	-1.7	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	15.11	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	70.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.36 m³·mol⁻¹	ChemAxon
Polarizability	24.62 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]+	148.257	30932474
DeepCCS	[M-H]-	145.312	30932474
DeepCCS	[M-2H]-	181.711	30932474
DeepCCS	[M+Na]+	157.242	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	149.6	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Grotan	OCCN1CN(CCO)CN(CCO)C1	2847.8	Standard polar	33892256
Grotan	OCCN1CN(CCO)CN(CCO)C1	1132.8	Standard non polar	33892256
Grotan	OCCN1CN(CCO)CN(CCO)C1	1300.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-2910000000-bac1d135466e1853ed1f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grotan GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - Grotan 10V, Positive-QTOF	splash10-00di-0090000000-d18032f4c0ff0d1682d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 20V, Positive-QTOF	splash10-0fmi-1960000000-759dea5cf6946063e188	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 40V, Positive-QTOF	splash10-053r-1900000000-dcbdf50f2d90600db32e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 10V, Negative-QTOF	splash10-014i-0490000000-a5fc99663d3e4c5cdcdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 20V, Negative-QTOF	splash10-01b9-1970000000-a870d59cf01019e80e71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 40V, Negative-QTOF	splash10-0059-1900000000-8253e7106f8b82f74f43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 10V, Positive-QTOF	splash10-00di-0090000000-c1fe1afc8f5f924b7886	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 20V, Positive-QTOF	splash10-00di-0290000000-6c5e13f6adc6eb683e6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 40V, Positive-QTOF	splash10-0ab9-9600000000-8e6dab796f24b516b349	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 10V, Negative-QTOF	splash10-014i-0090000000-ec4fe4d5f1288e10eae3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 20V, Negative-QTOF	splash10-014i-0290000000-e3bcab63e91a2c6fb347	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grotan 40V, Negative-QTOF	splash10-0a59-0900000000-bf5b8248c5dea17aa1ed	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

104556

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 Grotan (HMDB0243492)

MOL for HMDB0243492 (Grotan)

3D MOL for HMDB0243492 (Grotan)

3D SDF for HMDB0243492 (Grotan)

3D-SDF for HMDB0243492 (Grotan)

PDB for HMDB0243492 (Grotan)

3D PDB for HMDB0243492 (Grotan)

SMILES for HMDB0243492 (Grotan)

INCHI for HMDB0243492 (Grotan)

Structure for HMDB0243492 (Grotan)

3D Structure for HMDB0243492 (Grotan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra