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Showing metabocard for Octylguanidine (HMDB0255917)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:54:13 UTC
Update Date2021-09-26 23:11:10 UTC
HMDB IDHMDB0255917
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctylguanidine
DescriptionN-octylguanidine 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 N-octylguanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octylguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octylguanidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255917 (Octylguanidine)


  Mrv1652309112117542D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255917 (Octylguanidine)

HMDB0255917
     RDKit          3D
Octylguanidine
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0237    0.0931    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -0.4857    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -0.6024    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.7466   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.6158   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.0364   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.0199   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -0.5986   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    0.2201    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.1963    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    1.0206    1.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -0.6580    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -0.5012    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.0796   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.1369    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    0.1286    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -1.5020    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.3502   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.9595    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.1166   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    1.4181    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -0.0930   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    1.5769   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -1.0091    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.6001    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.6606   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    1.0197   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -0.5357   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -1.6564   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    0.5611    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    2.0497    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255   -0.3504   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -1.6336    0.5191 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  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

3D SDF for HMDB0255917 (Octylguanidine)


  Mrv1652309112117542D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255917

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)

> <INCHI_KEY>
XPYXSZDENRDLKD-UHFFFAOYSA-N

> <FORMULA>
C9H21N3

> <MOLECULAR_WEIGHT>
171.288

> <EXACT_MASS>
171.173547688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.094029184999318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-octylguanidine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.089010725333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.859450168087154

> <JCHEM_POLAR_SURFACE_AREA>
64.39999999999999

> <JCHEM_REFRACTIVITY>
52.618199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-octylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255917 (Octylguanidine)

HMDB0255917
     RDKit          3D
Octylguanidine
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0237    0.0931    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -0.4857    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -0.6024    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.7466   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.6158   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.0364   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.0199   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -0.5986   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    0.2201    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.1963    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    1.0206    1.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -0.6580    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -0.5012    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.0796   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.1369    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    0.1286    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -1.5020    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.3502   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.9595    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.1166   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    1.4181    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -0.0930   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    1.5769   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -1.0091    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.6001    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.6606   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    1.0197   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -0.5357   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -1.6564   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    0.5611    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    2.0497    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255   -0.3504   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -1.6336    0.5191 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  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

PDB for HMDB0255917 (Octylguanidine)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      18.933   4.771   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      17.599   2.461   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0255917 (Octylguanidine)

COMPND    HMDB0255917
HETATM    1  C1  UNL     1       5.024   0.093   0.630  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.834  -0.486   1.333  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.625  -0.602   0.431  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.214   0.747  -0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.019   0.616  -0.986  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.183   0.036  -0.316  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.295  -0.020  -1.372  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.560  -0.599  -0.775  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.009   0.220   0.326  1.00  0.00           N  
HETATM   10  C9  UNL     1      -4.211   0.196   0.771  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.594   1.021   1.853  1.00  0.00           N  
HETATM   12  N3  UNL     1      -5.161  -0.658   0.177  1.00  0.00           N  
HETATM   13  H1  UNL     1       5.957  -0.501   0.834  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.921   0.080  -0.483  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.262   1.137   0.968  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.611   0.129   2.223  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.085  -1.502   1.706  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.803  -1.350  -0.347  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.787  -0.959   1.099  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.057   1.117  -0.723  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.067   1.418   0.756  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.305  -0.093  -1.812  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.731   1.577  -1.440  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.057  -1.009   0.019  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.535   0.600   0.553  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.983  -0.661  -2.223  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.490   1.020  -1.679  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.337  -0.536  -1.565  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.454  -1.656  -0.514  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.891   0.561   2.741  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.565   2.050   1.719  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.726  -0.350  -0.659  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.365  -1.634   0.519  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   30   31
CONECT   12   32   33
END
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SMILES for HMDB0255917 (Octylguanidine)

CCCCCCCCN=C(N)N
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INCHI for HMDB0255917 (Octylguanidine)

InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Octylguanidine sulfateMeSH
Octylguanidine sulfate (2:1)MeSH
Chemical FormulaC9H21N3
Average Molecular Weight171.288
Monoisotopic Molecular Weight171.173547688
IUPAC NameN''-octylguanidine
Traditional NameN''-octylguanidine
CAS Registry NumberNot Available
SMILES
CCCCCCCCN=C(N)N
InChI Identifier
InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)
InChI KeyXPYXSZDENRDLKD-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.58ALOGPS
logP2.09ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)11.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.4 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.62 m³·mol⁻¹ChemAxon
Polarizability22.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.92530932474
DeepCCS[M-H]-144.4630932474
DeepCCS[M-2H]-182.13130932474
DeepCCS[M+Na]+157.38230932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-146.032859911
AllCCS[M+HCOO]-148.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctylguanidineCCCCCCCCN=C(N)N2546.8Standard polar33892256
OctylguanidineCCCCCCCCN=C(N)N1407.9Standard non polar33892256
OctylguanidineCCCCCCCCN=C(N)N1726.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Octylguanidine,1TMS,isomer #1CCCCCCCCN=C(N)N[Si](C)(C)C1806.1Semi standard non polar33892256
Octylguanidine,1TMS,isomer #1CCCCCCCCN=C(N)N[Si](C)(C)C1549.6Standard non polar33892256
Octylguanidine,1TMS,isomer #1CCCCCCCCN=C(N)N[Si](C)(C)C2789.4Standard polar33892256
Octylguanidine,2TMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C1930.1Semi standard non polar33892256
Octylguanidine,2TMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C1587.0Standard non polar33892256
Octylguanidine,2TMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C2665.5Standard polar33892256
Octylguanidine,2TMS,isomer #2CCCCCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C1840.8Semi standard non polar33892256
Octylguanidine,2TMS,isomer #2CCCCCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C1728.6Standard non polar33892256
Octylguanidine,2TMS,isomer #2CCCCCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C2690.9Standard polar33892256
Octylguanidine,3TMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1918.2Semi standard non polar33892256
Octylguanidine,3TMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1789.5Standard non polar33892256
Octylguanidine,3TMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2285.7Standard polar33892256
Octylguanidine,4TMS,isomer #1CCCCCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2007.7Semi standard non polar33892256
Octylguanidine,4TMS,isomer #1CCCCCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1950.6Standard non polar33892256
Octylguanidine,4TMS,isomer #1CCCCCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1994.5Standard polar33892256
Octylguanidine,1TBDMS,isomer #1CCCCCCCCN=C(N)N[Si](C)(C)C(C)(C)C1997.7Semi standard non polar33892256
Octylguanidine,1TBDMS,isomer #1CCCCCCCCN=C(N)N[Si](C)(C)C(C)(C)C1715.1Standard non polar33892256
Octylguanidine,1TBDMS,isomer #1CCCCCCCCN=C(N)N[Si](C)(C)C(C)(C)C2885.7Standard polar33892256
Octylguanidine,2TBDMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2334.6Semi standard non polar33892256
Octylguanidine,2TBDMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1938.8Standard non polar33892256
Octylguanidine,2TBDMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2670.7Standard polar33892256
Octylguanidine,2TBDMS,isomer #2CCCCCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2214.5Semi standard non polar33892256
Octylguanidine,2TBDMS,isomer #2CCCCCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2090.3Standard non polar33892256
Octylguanidine,2TBDMS,isomer #2CCCCCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2837.0Standard polar33892256
Octylguanidine,3TBDMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2491.3Semi standard non polar33892256
Octylguanidine,3TBDMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2308.0Standard non polar33892256
Octylguanidine,3TBDMS,isomer #1CCCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2471.6Standard polar33892256
Octylguanidine,4TBDMS,isomer #1CCCCCCCCN=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)C2766.1Semi standard non polar33892256
Octylguanidine,4TBDMS,isomer #1CCCCCCCCN=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)C2628.6Standard non polar33892256
Octylguanidine,4TBDMS,isomer #1CCCCCCCCN=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)C2363.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octylguanidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-9100000000-1a191742b076300d89f52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octylguanidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28422
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]