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

2021-09-11 15:30:48 UTC

Update Date

2021-09-26 23:10:46 UTC

HMDB ID

HMDB0255703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Non-sulfonylurea

Description

Non-sulfonylurea belongs to the class of organic compounds known as sulfonylureas. These are organic compounds containing a sulfonyl group with the structure R-S(=O)2-R', where R' is an urea. Based on a literature review a significant number of articles have been published on Non-sulfonylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Non-sulfonylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Non-sulfonylurea 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

HMDB0255703
     RDKit          3D
Non-sulfonylurea
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.4765    0.2633    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941   -0.0191   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.7834    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -1.1168   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    0.0958   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.0212   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.3397    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1726    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.8278    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.4388    0.3680 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2751   -2.4454   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -2.1055    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.1667   -0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.1460    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    2.1479   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.4729    1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    0.2392    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.3146    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -0.4743    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -0.6243   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    0.9278   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.2404    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -1.7437    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.7351   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -1.7105    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.2579   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.6090   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.4497    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.8355   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -0.5090    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    1.0737    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.5918   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.9789   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.7015    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.1100    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.3986   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    2.3622   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.6698   -0.1510 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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
M  END

  Mrv1652309112117312D          

 16 15  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.0164    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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255703

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCS(=O)(=O)NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N2O3S/c1-2-3-4-5-6-7-8-9-16(14,15)12-10(11)13/h2-9H2,1H3,(H3,11,12,13)

> <INCHI_KEY>
BNYHRGTXRPWASY-UHFFFAOYSA-N

> <FORMULA>
C10H22N2O3S

> <MOLECULAR_WEIGHT>
250.36

> <EXACT_MASS>
250.13511375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.95183841830873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(nonane-1-sulfonyl)urea

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.8187448133333324

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.68831143838161

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.180585902968107

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
63.3119

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonane-1-sulfonylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255703
     RDKit          3D
Non-sulfonylurea
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.4765    0.2633    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941   -0.0191   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.7834    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -1.1168   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    0.0958   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.0212   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.3397    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1726    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.8278    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.4388    0.3680 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2751   -2.4454   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -2.1055    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.1667   -0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.1460    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    2.1479   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.4729    1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    0.2392    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.3146    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -0.4743    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -0.6243   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    0.9278   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.2404    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -1.7437    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.7351   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -1.7105    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.2579   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.6090   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.4497    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.8355   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -0.5090    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    1.0737    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.5918   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.9789   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.7015    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.1100    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.3986   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    2.3622   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.6698   -0.1510 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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      13.956   3.437   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      15.289   4.207   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.957   4.207   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      16.623   1.897   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   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0255703
HETATM    1  C1  UNL     1      -5.477   0.263   0.295  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.294  -0.019  -0.607  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.256  -0.783   0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.037  -1.117  -0.639  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.324   0.096  -1.168  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.837   1.021  -0.089  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.136   0.340   0.844  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.363  -0.173   0.144  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.254  -0.828   1.182  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.711  -1.439   0.368  1.00  0.00           S  
HETATM   11  O1  UNL     1       3.275  -2.445  -0.643  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.636  -2.106   1.344  1.00  0.00           O  
HETATM   13  N1  UNL     1       4.588  -0.167  -0.403  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.647   1.146   0.124  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.385   2.148  -0.560  1.00  0.00           N  
HETATM   16  O3  UNL     1       4.063   1.473   1.191  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.105   0.239   1.346  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.829   1.315   0.140  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.282  -0.474   0.203  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.694  -0.624  -1.458  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.936   0.928  -1.031  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.990  -0.240   1.082  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.719  -1.744   0.479  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.332  -1.735  -1.511  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.367  -1.710   0.014  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.437  -0.258  -1.733  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.961   0.609  -1.915  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.641   1.450   0.524  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.268   1.836  -0.596  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.339  -0.509   1.388  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.481   1.074   1.606  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.933   0.592  -0.380  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.050  -0.979  -0.549  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.755  -1.702   1.645  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.503  -0.110   1.980  1.00  0.00           H  
HETATM   36  H20 UNL     1       5.076  -0.399  -1.277  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.098   2.362  -1.557  1.00  0.00           H  
HETATM   38  H22 UNL     1       6.170   2.670  -0.151  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   36
CONECT   14   15   16   16
CONECT   15   37   38
END

HMDB0255703
     RDKit          3D
Non-sulfonylurea
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.4765    0.2633    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941   -0.0191   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.7834    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -1.1168   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    0.0958   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.0212   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.3397    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1726    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.8278    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.4388    0.3680 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2751   -2.4454   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -2.1055    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.1667   -0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.1460    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    2.1479   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.4729    1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    0.2392    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.3146    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -0.4743    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -0.6243   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    0.9278   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.2404    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -1.7437    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.7351   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -1.7105    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.2579   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.6090   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.4497    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.8355   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -0.5090    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    1.0737    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.5918   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.9789   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.7015    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.1100    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.3986   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    2.3622   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.6698   -0.1510 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  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Non-sulphonylurea	Generator

Chemical Formula

C₁₀H₂₂N₂O₃S

Average Molecular Weight

250.36

Monoisotopic Molecular Weight

250.13511375

IUPAC Name

(nonane-1-sulfonyl)urea

Traditional Name

nonane-1-sulfonylurea

CAS Registry Number

Not Available

SMILES

CCCCCCCCCS(=O)(=O)NC(N)=O

InChI Identifier

InChI=1S/C10H22N2O3S/c1-2-3-4-5-6-7-8-9-16(14,15)12-10(11)13/h2-9H2,1H3,(H3,11,12,13)

InChI Key

BNYHRGTXRPWASY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonylureas. These are organic compounds containing a sulfonyl group with the structure R-S(=O)2-R', where R' is an urea.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

Sulfonylureas

Alternative Parents

Substituents

Sulfonylurea
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	1.82	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	63.31 m³·mol⁻¹	ChemAxon
Polarizability	27.95 Å³	ChemAxon
Number of Rings	0	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]+	166.158	30932474
DeepCCS	[M-H]-	162.618	30932474
DeepCCS	[M-2H]-	199.207	30932474
DeepCCS	[M+Na]+	174.973	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Non-sulfonylurea	CCCCCCCCCS(=O)(=O)NC(N)=O	3228.2	Standard polar	33892256
Non-sulfonylurea	CCCCCCCCCS(=O)(=O)NC(N)=O	1830.5	Standard non polar	33892256
Non-sulfonylurea	CCCCCCCCCS(=O)(=O)NC(N)=O	2177.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Non-sulfonylurea,1TMS,isomer #1	CCCCCCCCCS(=O)(=O)NC(=O)N[Si](C)(C)C	2288.1	Semi standard non polar	33892256
Non-sulfonylurea,1TMS,isomer #1	CCCCCCCCCS(=O)(=O)NC(=O)N[Si](C)(C)C	2093.8	Standard non polar	33892256
Non-sulfonylurea,1TMS,isomer #1	CCCCCCCCCS(=O)(=O)NC(=O)N[Si](C)(C)C	3623.5	Standard polar	33892256
Non-sulfonylurea,1TMS,isomer #2	CCCCCCCCCS(=O)(=O)N(C(N)=O)[Si](C)(C)C	2163.0	Semi standard non polar	33892256
Non-sulfonylurea,1TMS,isomer #2	CCCCCCCCCS(=O)(=O)N(C(N)=O)[Si](C)(C)C	2120.0	Standard non polar	33892256
Non-sulfonylurea,1TMS,isomer #2	CCCCCCCCCS(=O)(=O)N(C(N)=O)[Si](C)(C)C	3387.1	Standard polar	33892256
Non-sulfonylurea,2TMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2260.3	Semi standard non polar	33892256
Non-sulfonylurea,2TMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2274.3	Standard non polar	33892256
Non-sulfonylurea,2TMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	3041.7	Standard polar	33892256
Non-sulfonylurea,2TMS,isomer #2	CCCCCCCCCS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2250.6	Semi standard non polar	33892256
Non-sulfonylurea,2TMS,isomer #2	CCCCCCCCCS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2379.0	Standard non polar	33892256
Non-sulfonylurea,2TMS,isomer #2	CCCCCCCCCS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	3133.3	Standard polar	33892256
Non-sulfonylurea,3TMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2286.7	Semi standard non polar	33892256
Non-sulfonylurea,3TMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2528.5	Standard non polar	33892256
Non-sulfonylurea,3TMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2686.4	Standard polar	33892256
Non-sulfonylurea,1TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)NC(=O)N[Si](C)(C)C(C)(C)C	2495.3	Semi standard non polar	33892256
Non-sulfonylurea,1TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)NC(=O)N[Si](C)(C)C(C)(C)C	2378.5	Standard non polar	33892256
Non-sulfonylurea,1TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)NC(=O)N[Si](C)(C)C(C)(C)C	3609.7	Standard polar	33892256
Non-sulfonylurea,1TBDMS,isomer #2	CCCCCCCCCS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	2391.9	Semi standard non polar	33892256
Non-sulfonylurea,1TBDMS,isomer #2	CCCCCCCCCS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	2368.7	Standard non polar	33892256
Non-sulfonylurea,1TBDMS,isomer #2	CCCCCCCCCS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	3459.2	Standard polar	33892256
Non-sulfonylurea,2TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2720.4	Semi standard non polar	33892256
Non-sulfonylurea,2TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2767.9	Standard non polar	33892256
Non-sulfonylurea,2TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.3	Standard polar	33892256
Non-sulfonylurea,2TBDMS,isomer #2	CCCCCCCCCS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2709.2	Semi standard non polar	33892256
Non-sulfonylurea,2TBDMS,isomer #2	CCCCCCCCCS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2871.1	Standard non polar	33892256
Non-sulfonylurea,2TBDMS,isomer #2	CCCCCCCCCS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3116.4	Standard polar	33892256
Non-sulfonylurea,3TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2963.3	Semi standard non polar	33892256
Non-sulfonylurea,3TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3272.0	Standard non polar	33892256
Non-sulfonylurea,3TBDMS,isomer #1	CCCCCCCCCS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2889.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Non-sulfonylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-9500000000-565ce180a61cb8e0bc58	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Non-sulfonylurea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

67026894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57082085

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 Non-sulfonylurea (HMDB0255703)

MOL for HMDB0255703 (Non-sulfonylurea)

3D MOL for HMDB0255703 (Non-sulfonylurea)

3D SDF for HMDB0255703 (Non-sulfonylurea)

3D-SDF for HMDB0255703 (Non-sulfonylurea)

PDB for HMDB0255703 (Non-sulfonylurea)

3D PDB for HMDB0255703 (Non-sulfonylurea)

SMILES for HMDB0255703 (Non-sulfonylurea)

INCHI for HMDB0255703 (Non-sulfonylurea)

Structure for HMDB0255703 (Non-sulfonylurea)

3D Structure for HMDB0255703 (Non-sulfonylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra