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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:18:51 UTC

Update Date

2021-09-26 23:01:42 UTC

HMDB ID

HMDB0250310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cl-amidine

Description

Cl-amidine, also known as chloramidine or N-BCL-i-oa CPD, belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review a significant number of articles have been published on Cl-amidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cl-amidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cl-amidine 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

HMDB0250310
     RDKit          3D
Cl-amidine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.2586   -2.4976   -0.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.7527   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -2.5061   -1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -0.3632   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.5907   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.8529   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -0.1528   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -0.6867   -0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -0.0948    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    1.1357   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704   -0.6538    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -2.1566    1.9342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -0.2368    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.2787   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.6395   -1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.4260    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.0548    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0996    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    0.7616    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    1.2663   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.0925   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -2.6233    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.9590   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.0426   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.2335    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.6089    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.7572   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.2722   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.9142   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.4277   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    1.1843   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.0397    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    0.0546    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326   -0.9175    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.5284    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -0.5824    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908   -0.2708    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    0.9091    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286    1.7941   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    1.4842   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

  Mrv1652309112109192D          

 21 21  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250310

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)

> <INCHI_KEY>
BPWATVWOHQZVRP-UHFFFAOYSA-N

> <FORMULA>
C14H19ClN4O2

> <MOLECULAR_WEIGHT>
310.78

> <EXACT_MASS>
310.1196536

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25071204728388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1-amino-2-chloroethylidene)amino]-2-(phenylformamido)pentanamide

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.13691635266666674

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.885755323811594

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.950171910287398

> <JCHEM_PKA_STRONGEST_BASIC>
9.03295873252371

> <JCHEM_POLAR_SURFACE_AREA>
110.57000000000001

> <JCHEM_REFRACTIVITY>
81.5212

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1-amino-2-chloroethylidene)amino]-2-(phenylformamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250310
     RDKit          3D
Cl-amidine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.2586   -2.4976   -0.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.7527   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -2.5061   -1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -0.3632   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.5907   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.8529   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -0.1528   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -0.6867   -0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -0.0948    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    1.1357   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704   -0.6538    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -2.1566    1.9342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -0.2368    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.2787   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.6395   -1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.4260    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.0548    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0996    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    0.7616    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    1.2663   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.0925   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -2.6233    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.9590   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.0426   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.2335    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.6089    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.7572   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.2722   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.9142   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.4277   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    1.1843   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.0397    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    0.0546    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326   -0.9175    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.5284    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -0.5824    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908   -0.2708    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    0.9091    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286    1.7941   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    1.4842   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   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       0.000   3.080   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       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      12.003   6.930   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0      10.669   3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0250310
HETATM    1  N1  UNL     1      -1.259  -2.498  -0.689  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.084  -1.753  -0.818  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.945  -2.506  -1.138  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.187  -0.363  -0.660  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.808   0.591  -0.221  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.972   0.853  -1.073  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.983  -0.153  -1.412  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.671  -0.687  -0.251  1.00  0.00           N  
HETATM    9  C6  UNL     1      -4.681  -0.095   0.286  1.00  0.00           C  
HETATM   10  N3  UNL     1      -5.105   1.136  -0.323  1.00  0.00           N  
HETATM   11  C7  UNL     1      -5.370  -0.654   1.471  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -4.554  -2.157   1.934  1.00  0.00          CL  
HETATM   13  N4  UNL     1       1.473  -0.237   0.064  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.581   0.279  -0.623  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.514   0.640  -1.844  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.873   0.426   0.039  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.140  -0.055   1.301  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.368   0.100   1.910  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.349   0.762   1.216  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.138   1.266  -0.055  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.906   1.093  -0.625  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.748  -2.623   0.247  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.677  -2.959  -1.547  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.509   0.043  -1.723  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.244   0.234   0.802  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.338   1.609   0.039  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.562   1.757  -0.681  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.582   1.272  -2.088  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.719  -0.914  -2.142  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.843   0.428  -1.966  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.621   1.184  -1.226  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.893   2.040   0.153  1.00  0.00           H  
HETATM   33  H12 UNL     1      -5.286   0.055   2.319  1.00  0.00           H  
HETATM   34  H13 UNL     1      -6.433  -0.918   1.235  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.530  -0.528   1.062  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.345  -0.582   1.837  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.591  -0.271   2.896  1.00  0.00           H  
HETATM   38  H17 UNL     1       7.333   0.909   1.651  1.00  0.00           H  
HETATM   39  H18 UNL     1       6.929   1.794  -0.603  1.00  0.00           H  
HETATM   40  H19 UNL     1       4.723   1.484  -1.625  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    3    4
CONECT    4    5   13   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   31   32
CONECT   11   12   33   34
CONECT   13   14   35
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   40
END

HMDB0250310
     RDKit          3D
Cl-amidine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.2586   -2.4976   -0.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.7527   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -2.5061   -1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -0.3632   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.5907   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.8529   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -0.1528   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -0.6867   -0.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -0.0948    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    1.1357   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704   -0.6538    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -2.1566    1.9342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -0.2368    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.2787   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.6395   -1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.4260    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.0548    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0996    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    0.7616    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    1.2663   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.0925   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -2.6233    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.9590   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.0426   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.2335    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.6089    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.7572   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.2722   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.9142   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.4277   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    1.1843   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.0397    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    0.0546    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326   -0.9175    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.5284    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -0.5824    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908   -0.2708    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    0.9091    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286    1.7941   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    1.4842   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chloramidine	HMDB
N-BCL-I-oa CPD	HMDB
N-alpha-Benzoyl-N5-(2-chloro-1-iminoethyl)-L-ornithine amide	HMDB

Chemical Formula

C₁₄H₁₉ClN₄O₂

Average Molecular Weight

310.78

Monoisotopic Molecular Weight

310.1196536

IUPAC Name

5-[(1-amino-2-chloroethylidene)amino]-2-(phenylformamido)pentanamide

Traditional Name

5-[(1-amino-2-chloroethylidene)amino]-2-(phenylformamido)pentanamide

CAS Registry Number

Not Available

SMILES

NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)

InChI Key

BPWATVWOHQZVRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzoyl
Fatty acyl
Fatty amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid amidine
Carboxylic acid derivative
Alkyl chloride
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.59	ALOGPS
logP	0.14	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.95	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.52 m³·mol⁻¹	ChemAxon
Polarizability	32.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	169.927	30932474
DeepCCS	[M-H]-	167.569	30932474
DeepCCS	[M-2H]-	200.455	30932474
DeepCCS	[M+Na]+	176.02	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cl-amidine	NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	3571.7	Standard polar	33892256
Cl-amidine	NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	2608.3	Standard non polar	33892256
Cl-amidine	NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	3100.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cl-amidine,1TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	2809.0	Semi standard non polar	33892256
Cl-amidine,1TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	2752.2	Standard non polar	33892256
Cl-amidine,1TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	4444.5	Standard polar	33892256
Cl-amidine,1TMS,isomer #2	C[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O	2895.4	Semi standard non polar	33892256
Cl-amidine,1TMS,isomer #2	C[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O	2721.1	Standard non polar	33892256
Cl-amidine,1TMS,isomer #2	C[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O	4551.0	Standard polar	33892256
Cl-amidine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(N)=O	2710.6	Semi standard non polar	33892256
Cl-amidine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(N)=O	2645.9	Standard non polar	33892256
Cl-amidine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(N)=O	4763.7	Standard polar	33892256
Cl-amidine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2874.3	Semi standard non polar	33892256
Cl-amidine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2743.5	Standard non polar	33892256
Cl-amidine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C)NC(=O)C1=CC=CC=C1	3846.2	Standard polar	33892256
Cl-amidine,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1)[Si](C)(C)C	2809.0	Semi standard non polar	33892256
Cl-amidine,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1)[Si](C)(C)C	2876.8	Standard non polar	33892256
Cl-amidine,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1)[Si](C)(C)C	4330.0	Standard polar	33892256
Cl-amidine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2683.6	Semi standard non polar	33892256
Cl-amidine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2694.2	Standard non polar	33892256
Cl-amidine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4217.7	Standard polar	33892256
Cl-amidine,2TMS,isomer #4	C[Si](C)(C)N(C(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O)[Si](C)(C)C	2936.6	Semi standard non polar	33892256
Cl-amidine,2TMS,isomer #4	C[Si](C)(C)N(C(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O)[Si](C)(C)C	2879.2	Standard non polar	33892256
Cl-amidine,2TMS,isomer #4	C[Si](C)(C)N(C(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O)[Si](C)(C)C	4329.5	Standard polar	33892256
Cl-amidine,2TMS,isomer #5	C[Si](C)(C)NC(CCl)=NCCCC(C(N)=O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2781.0	Semi standard non polar	33892256
Cl-amidine,2TMS,isomer #5	C[Si](C)(C)NC(CCl)=NCCCC(C(N)=O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2654.2	Standard non polar	33892256
Cl-amidine,2TMS,isomer #5	C[Si](C)(C)NC(CCl)=NCCCC(C(N)=O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4164.5	Standard polar	33892256
Cl-amidine,3TMS,isomer #1	C[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2880.6	Semi standard non polar	33892256
Cl-amidine,3TMS,isomer #1	C[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2850.6	Standard non polar	33892256
Cl-amidine,3TMS,isomer #1	C[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3623.7	Standard polar	33892256
Cl-amidine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2881.9	Semi standard non polar	33892256
Cl-amidine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	2893.0	Standard non polar	33892256
Cl-amidine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1	3551.2	Standard polar	33892256
Cl-amidine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2765.8	Semi standard non polar	33892256
Cl-amidine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2692.6	Standard non polar	33892256
Cl-amidine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3555.4	Standard polar	33892256
Cl-amidine,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2713.1	Semi standard non polar	33892256
Cl-amidine,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2816.4	Standard non polar	33892256
Cl-amidine,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4047.1	Standard polar	33892256
Cl-amidine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	2802.5	Semi standard non polar	33892256
Cl-amidine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	2777.8	Standard non polar	33892256
Cl-amidine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	3890.0	Standard polar	33892256
Cl-amidine,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)[Si](C)(C)C	2956.4	Semi standard non polar	33892256
Cl-amidine,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)[Si](C)(C)C	2963.9	Standard non polar	33892256
Cl-amidine,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)[Si](C)(C)C	3366.6	Standard polar	33892256
Cl-amidine,4TMS,isomer #2	C[Si](C)(C)NC(CCl)=NCCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2820.3	Semi standard non polar	33892256
Cl-amidine,4TMS,isomer #2	C[Si](C)(C)NC(CCl)=NCCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2795.6	Standard non polar	33892256
Cl-amidine,4TMS,isomer #2	C[Si](C)(C)NC(CCl)=NCCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3393.4	Standard polar	33892256
Cl-amidine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2795.4	Semi standard non polar	33892256
Cl-amidine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2812.7	Standard non polar	33892256
Cl-amidine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3321.8	Standard polar	33892256
Cl-amidine,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2918.8	Semi standard non polar	33892256
Cl-amidine,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2909.8	Standard non polar	33892256
Cl-amidine,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3180.6	Standard polar	33892256
Cl-amidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	3023.7	Semi standard non polar	33892256
Cl-amidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	2997.3	Standard non polar	33892256
Cl-amidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1	4448.5	Standard polar	33892256
Cl-amidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O	3097.3	Semi standard non polar	33892256
Cl-amidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O	2936.0	Standard non polar	33892256
Cl-amidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O	4517.8	Standard polar	33892256
Cl-amidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(N)=O	2952.2	Semi standard non polar	33892256
Cl-amidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(N)=O	2889.7	Standard non polar	33892256
Cl-amidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(N)=O	4772.6	Standard polar	33892256
Cl-amidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3290.1	Semi standard non polar	33892256
Cl-amidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3143.9	Standard non polar	33892256
Cl-amidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3843.8	Standard polar	33892256
Cl-amidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3278.9	Semi standard non polar	33892256
Cl-amidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3272.4	Standard non polar	33892256
Cl-amidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)CCl)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4293.8	Standard polar	33892256
Cl-amidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3140.3	Semi standard non polar	33892256
Cl-amidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3108.2	Standard non polar	33892256
Cl-amidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(N)CCl)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4222.6	Standard polar	33892256
Cl-amidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	3347.9	Semi standard non polar	33892256
Cl-amidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	3247.5	Standard non polar	33892256
Cl-amidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(N)=O)[Si](C)(C)C(C)(C)C	4224.3	Standard polar	33892256
Cl-amidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(C(N)=O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3238.8	Semi standard non polar	33892256
Cl-amidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(C(N)=O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3043.7	Standard non polar	33892256
Cl-amidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(C(N)=O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4129.1	Standard polar	33892256
Cl-amidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3574.2	Semi standard non polar	33892256
Cl-amidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3374.8	Standard non polar	33892256
Cl-amidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3714.8	Standard polar	33892256
Cl-amidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3527.4	Semi standard non polar	33892256
Cl-amidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3405.0	Standard non polar	33892256
Cl-amidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1	3665.2	Standard polar	33892256
Cl-amidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3398.4	Semi standard non polar	33892256
Cl-amidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3230.5	Standard non polar	33892256
Cl-amidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3715.6	Standard polar	33892256
Cl-amidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.4	Semi standard non polar	33892256
Cl-amidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3357.6	Standard non polar	33892256
Cl-amidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)CCl)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4103.5	Standard polar	33892256
Cl-amidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	3445.9	Semi standard non polar	33892256
Cl-amidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	3316.1	Standard non polar	33892256
Cl-amidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	3946.0	Standard polar	33892256
Cl-amidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3803.3	Semi standard non polar	33892256
Cl-amidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3610.7	Standard non polar	33892256
Cl-amidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3545.1	Standard polar	33892256
Cl-amidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3658.3	Semi standard non polar	33892256
Cl-amidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3470.5	Standard non polar	33892256
Cl-amidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCl)=NCCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3602.0	Standard polar	33892256
Cl-amidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3612.6	Semi standard non polar	33892256
Cl-amidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3485.4	Standard non polar	33892256
Cl-amidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3552.3	Standard polar	33892256
Cl-amidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3874.6	Semi standard non polar	33892256
Cl-amidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3720.9	Standard non polar	33892256
Cl-amidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3489.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cl-amidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2920000000-aaf6567926c59b502b89	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cl-amidine 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 - Cl-amidine 10V, Negative-QTOF	splash10-052f-9045000000-f98bd733fe6b7838419c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cl-amidine 20V, Negative-QTOF	splash10-0006-9000000000-c738e2c2939085d1cc1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cl-amidine 40V, Negative-QTOF	splash10-002f-9000000000-d583a168e3e709127e06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cl-amidine 10V, Positive-QTOF	splash10-03di-0039000000-0401b4be2b204729a502	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cl-amidine 20V, Positive-QTOF	splash10-02mm-2951000000-42c3a35e2a6ccaa7fc1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cl-amidine 40V, Positive-QTOF	splash10-004j-9600000000-edccbc8892ccf7634bd4	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

10138593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11964499

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 Cl-amidine (HMDB0250310)

MOL for HMDB0250310 (Cl-amidine)

3D MOL for HMDB0250310 (Cl-amidine)

3D SDF for HMDB0250310 (Cl-amidine)

3D-SDF for HMDB0250310 (Cl-amidine)

PDB for HMDB0250310 (Cl-amidine)

3D PDB for HMDB0250310 (Cl-amidine)

SMILES for HMDB0250310 (Cl-amidine)

INCHI for HMDB0250310 (Cl-amidine)

Structure for HMDB0250310 (Cl-amidine)

3D Structure for HMDB0250310 (Cl-amidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra