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Showing metabocard for Sulfaguanidine (HMDB0258573)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:12:41 UTC
Update Date2021-09-26 23:15:34 UTC
HMDB IDHMDB0258573
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfaguanidine
DescriptionSulfaguanidine, also known as sulfaguanil or sulphaguanidinum, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on Sulfaguanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfaguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfaguanidine 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 HMDB0258573 (Sulfaguanidine)

  Mrv1572004191602192D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
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3D MOL for HMDB0258573 (Sulfaguanidine)

HMDB0258573
     RDKit          3D
Sulfaguanidine
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8116    0.0006    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.1557   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    1.4848   -0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.9321   -1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.8875   -0.4592 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7309   -3.0130   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.3865    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.8680   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -0.2385    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.5705    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.7385    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    1.5637    0.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.1192   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.6830   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -0.9253    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    2.2536   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    1.6860   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -1.1535   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.3932    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    1.0459    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    2.3522    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    1.4511    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.2479   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -1.1891   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0258573 (Sulfaguanidine)

  Mrv1572004191602192D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258573

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

> <INCHI_KEY>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O2S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.052446752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.87419760659076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)guanidine

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.5247584163333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.532590597603436

> <JCHEM_PKA_STRONGEST_BASIC>
7.720327438886685

> <JCHEM_POLAR_SURFACE_AREA>
122.06

> <JCHEM_REFRACTIVITY>
63.753

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aterian

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258573 (Sulfaguanidine)

HMDB0258573
     RDKit          3D
Sulfaguanidine
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8116    0.0006    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.1557   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    1.4848   -0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.9321   -1.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.8875   -0.4592 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7309   -3.0130   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.3865    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.8680   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -0.2385    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.5705    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.7385    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    1.5637    0.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.1192   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.6830   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -0.9253    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    2.2536   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    1.6860   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -1.1535   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.3932    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    1.0459    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    2.3522    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    1.4511    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.2479   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -1.1891   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0258573 (Sulfaguanidine)

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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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   6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.001   5.390   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    8                                                  
CONECT    6    3    4   14                                                  
CONECT    7    9   10   11                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    7   14                                                       
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14    6   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0258573 (Sulfaguanidine)

COMPND    HMDB0258573
HETATM    1  N1  UNL     1       3.812   0.001   0.539  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.890   0.156  -0.347  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.392   1.485  -0.567  1.00  0.00           N  
HETATM    4  N3  UNL     1       2.368  -0.932  -1.094  1.00  0.00           N  
HETATM    5  S1  UNL     1       1.079  -1.888  -0.459  1.00  0.00           S  
HETATM    6  O1  UNL     1       0.731  -3.013  -1.362  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.552  -2.387   0.899  1.00  0.00           O  
HETATM    8  C2  UNL     1      -0.346  -0.868  -0.212  1.00  0.00           C  
HETATM    9  C3  UNL     1      -0.516  -0.238   0.996  1.00  0.00           C  
HETATM   10  C4  UNL     1      -1.602   0.571   1.257  1.00  0.00           C  
HETATM   11  C5  UNL     1      -2.539   0.738   0.254  1.00  0.00           C  
HETATM   12  N4  UNL     1      -3.649   1.564   0.517  1.00  0.00           N  
HETATM   13  C6  UNL     1      -2.393   0.119  -0.967  1.00  0.00           C  
HETATM   14  C7  UNL     1      -1.290  -0.683  -1.187  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.210  -0.925   0.744  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.059   2.254  -0.745  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.372   1.686  -0.549  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.765  -1.153  -2.030  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.243  -0.393   1.766  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.694   1.046   2.223  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.592   2.352   1.217  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.575   1.451   0.050  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.132   0.248  -1.767  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.144  -1.189  -2.146  1.00  0.00           H  
CONECT    1    2    2   15
CONECT    2    3    4
CONECT    3   16   17
CONECT    4    5   18
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9    9   14
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   13
CONECT   12   21   22
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for HMDB0258573 (Sulfaguanidine)

NC(=N)NS(=O)(=O)C1=CC=C(N)C=C1
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INCHI for HMDB0258573 (Sulfaguanidine)

InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC7H10N4O2S
Average Molecular Weight214.24
Monoisotopic Molecular Weight214.052446752
IUPAC NameN-(4-aminobenzenesulfonyl)guanidine
Traditional Nameaterian
CAS Registry NumberNot Available
SMILES
NC(=N)NS(=O)(=O)C1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
InChI KeyBRBKOPJOKNSWSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Guanidine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
Predicted Chromatographic Properties
Spectra
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 IDDB13726
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfaguanidine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID94621
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 ]