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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:22:04 UTC

Update Date

2021-09-26 23:00:41 UTC

HMDB ID

HMDB0249664

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbutamide

Description

Carbutamide, also known as invenol, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Carbutamide is a moderately basic compound (based on its pKa). Carbutamide (brand name Glucidoral) is an anti-diabetic drug of the sulfonylurea class, developed by Servier. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbutamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbutamide 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

HMDB0249664
     RDKit          3D
Carbutamide
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.4209   -0.3384    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.2756    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.7883    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -0.1314    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.8639   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.5837   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.6340   -2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.6925   -1.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.8861   -2.3295 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2754   -2.3371   -2.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.1691   -3.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -0.3237   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    0.9880   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.3771   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.4990    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    0.9040    1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -0.8071    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.2091   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.3440    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.3696    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.3163    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.0981    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.7425    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.2793   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.5237    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.3770    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -0.8915    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.4609   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.5312   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.6928   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.4121   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.5445    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079    1.5806    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -1.4696    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -2.2584   -0.3174 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END


  Mrv1572004221603142D          

 18 18  0  0  0  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.5375    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
   -0.0000    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
   -0.0000    4.1250    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
   -0.7145    2.8875    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
    1.5395    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  4  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249664

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)

> <INCHI_KEY>
VDTNNGKXZGSZIP-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O3S

> <MOLECULAR_WEIGHT>
271.34

> <EXACT_MASS>
271.099062593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.48942343086036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)butane-1-carbamimidic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.164216615702392

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.741606215979827

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.720994412462323

> <JCHEM_PKA_STRONGEST_BASIC>
2.8340816590679823

> <JCHEM_POLAR_SURFACE_AREA>
104.78

> <JCHEM_REFRACTIVITY>
70.4509

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alentin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249664
     RDKit          3D
Carbutamide
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.4209   -0.3384    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.2756    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.7883    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -0.1314    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.8639   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.5837   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.6340   -2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.6925   -1.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.8861   -2.3295 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2754   -2.3371   -2.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.1691   -3.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -0.3237   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    0.9880   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.3771   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.4990    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    0.9040    1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -0.8071    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.2091   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.3440    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.3696    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.3163    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.0981    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.7425    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.2793   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.5237    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.3770    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -0.8915    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.4609   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.5312   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.6928   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.4121   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.5445    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079    1.5806    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -1.4696    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -2.2584   -0.3174 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.000   7.700   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    3   13                                                       
CONECT    9    4    5   12                                                  
CONECT   10    6    7   18                                                  
CONECT   11   13   14   15                                                  
CONECT   12    9                                                            
CONECT   13    8   11                                                       
CONECT   14   11   18                                                       
CONECT   15   11                                                            
CONECT   16   18                                                            
CONECT   17   18                                                            
CONECT   18   10   14   16   17                                             
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0249664
HETATM    1  C1  UNL     1       5.421  -0.338   1.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.051   0.276   1.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.994  -0.788   0.874  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.617  -0.131   0.924  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.528   0.864  -0.126  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.025   0.584  -1.269  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.994   1.634  -2.205  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.517  -0.692  -1.623  1.00  0.00           N  
HETATM    9  S1  UNL     1      -1.019  -0.886  -2.329  1.00  0.00           S  
HETATM   10  O2  UNL     1      -1.275  -2.337  -2.619  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.099  -0.169  -3.664  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.300  -0.324  -1.278  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.717   0.988  -1.348  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.730   1.377  -0.496  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.315   0.499   0.398  1.00  0.00           C  
HETATM   16  N3  UNL     1      -5.358   0.904   1.274  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.877  -0.807   0.446  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.862  -1.209  -0.403  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.851  -0.344   2.055  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.355  -1.370   0.644  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.064   0.316   0.385  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.949   1.098   0.334  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.874   0.743   2.068  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.093  -1.279  -0.113  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.114  -1.524   1.692  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.494   0.377   1.917  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.822  -0.891   0.853  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.472   2.461  -1.897  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.108  -1.531  -1.441  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.263   1.693  -2.051  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.071   2.412  -0.540  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.438   0.545   2.264  1.00  0.00           H  
HETATM   33  H15 UNL     1      -6.108   1.581   0.992  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.353  -1.470   1.155  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.558  -2.258  -0.317  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   28
CONECT    8    9   29
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   18
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   17
CONECT   16   32   33
CONECT   17   18   18   34
CONECT   18   35
END

HMDB0249664
     RDKit          3D
Carbutamide
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.4209   -0.3384    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.2756    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.7883    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -0.1314    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.8639   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.5837   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.6340   -2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.6925   -1.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.8861   -2.3295 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2754   -2.3371   -2.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.1691   -3.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -0.3237   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    0.9880   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.3771   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.4990    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    0.9040    1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -0.8071    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.2091   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.3440    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.3696    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.3163    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.0981    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.7425    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.2793   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.5237    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.3770    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -0.8915    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.4609   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.5312   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.6928   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.4121   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.5445    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079    1.5806    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -1.4696    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -2.2584   -0.3174 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Invenol	Kegg
1-(4-Aminophenyl)sulphonyl-3-butylurea	Generator
Glybutamide	MeSH
Carbutamide	MeSH
Diabetal	MeSH
Aminophenurobutane	MeSH
Oranil	MeSH
Glucidoral	MeSH
Bucarban	MeSH
Bukarban	MeSH
Oranyl	MeSH
Sulfaninylbutylurea	MeSH
Butylcarbamide	MeSH
Servier brand OF carbutamide	MeSH
N-(4-Aminobenzenesulfonyl)butane-1-carbamimidate	Generator
N-(4-Aminobenzenesulphonyl)butane-1-carbamimidate	Generator
N-(4-Aminobenzenesulphonyl)butane-1-carbamimidic acid	Generator

Chemical Formula

C₁₁H₁₇N₃O₃S

Average Molecular Weight

271.34

Monoisotopic Molecular Weight

271.099062593

IUPAC Name

N-(4-aminobenzenesulfonyl)butane-1-carbamimidic acid

Traditional Name

alentin

CAS Registry Number

Not Available

SMILES

CCCCN=C(O)NS(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)

InChI Key

VDTNNGKXZGSZIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Sulfonylurea
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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 (HMDB: HMDB0249664)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.12	ALOGPS
logP	1.16	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	2.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.45 m³·mol⁻¹	ChemAxon
Polarizability	27.49 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]+	166.286	30932474
DeepCCS	[M-H]-	163.928	30932474
DeepCCS	[M-2H]-	196.813	30932474
DeepCCS	[M+Na]+	172.379	30932474
AllCCS	[M+H]+	161.3	32859911
AllCCS	[M+H-H2O]+	158.1	32859911
AllCCS	[M+NH4]+	164.4	32859911
AllCCS	[M+Na]+	165.2	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	161.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.0684 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1338.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	361.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	437.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	69.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	837.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	328.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1152.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	321.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	163.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	82.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbutamide	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N)C=C1	3924.6	Standard polar	33892256
Carbutamide	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N)C=C1	2448.9	Standard non polar	33892256
Carbutamide	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N)C=C1	2612.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbutamide,2TMS,isomer #1	CCCCN=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	2731.5	Semi standard non polar	33892256
Carbutamide,2TMS,isomer #1	CCCCN=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	2486.2	Standard non polar	33892256
Carbutamide,2TMS,isomer #1	CCCCN=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1)O[Si](C)(C)C	3499.9	Standard polar	33892256
Carbutamide,2TMS,isomer #2	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2514.3	Semi standard non polar	33892256
Carbutamide,2TMS,isomer #2	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2533.8	Standard non polar	33892256
Carbutamide,2TMS,isomer #2	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3684.8	Standard polar	33892256
Carbutamide,2TMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2694.4	Semi standard non polar	33892256
Carbutamide,2TMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2570.4	Standard non polar	33892256
Carbutamide,2TMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	3424.0	Standard polar	33892256
Carbutamide,2TMS,isomer #4	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2672.7	Semi standard non polar	33892256
Carbutamide,2TMS,isomer #4	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2627.6	Standard non polar	33892256
Carbutamide,2TMS,isomer #4	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3469.6	Standard polar	33892256
Carbutamide,3TMS,isomer #1	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2611.8	Semi standard non polar	33892256
Carbutamide,3TMS,isomer #1	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2650.0	Standard non polar	33892256
Carbutamide,3TMS,isomer #1	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	3186.8	Standard polar	33892256
Carbutamide,3TMS,isomer #2	CCCCN=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2588.8	Semi standard non polar	33892256
Carbutamide,3TMS,isomer #2	CCCCN=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2586.9	Standard non polar	33892256
Carbutamide,3TMS,isomer #2	CCCCN=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	3295.9	Standard polar	33892256
Carbutamide,3TMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2617.5	Semi standard non polar	33892256
Carbutamide,3TMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2719.8	Standard non polar	33892256
Carbutamide,3TMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3309.7	Standard polar	33892256
Carbutamide,4TMS,isomer #1	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2559.4	Semi standard non polar	33892256
Carbutamide,4TMS,isomer #1	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2774.7	Standard non polar	33892256
Carbutamide,4TMS,isomer #1	CCCCN=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3037.9	Standard polar	33892256
Carbutamide,2TBDMS,isomer #1	CCCCN=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3160.2	Semi standard non polar	33892256
Carbutamide,2TBDMS,isomer #1	CCCCN=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2919.2	Standard non polar	33892256
Carbutamide,2TBDMS,isomer #1	CCCCN=C(NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3525.2	Standard polar	33892256
Carbutamide,2TBDMS,isomer #2	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2980.7	Semi standard non polar	33892256
Carbutamide,2TBDMS,isomer #2	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3006.4	Standard non polar	33892256
Carbutamide,2TBDMS,isomer #2	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3677.3	Standard polar	33892256
Carbutamide,2TBDMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3191.9	Semi standard non polar	33892256
Carbutamide,2TBDMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3047.8	Standard non polar	33892256
Carbutamide,2TBDMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3519.7	Standard polar	33892256
Carbutamide,2TBDMS,isomer #4	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3137.4	Semi standard non polar	33892256
Carbutamide,2TBDMS,isomer #4	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3077.0	Standard non polar	33892256
Carbutamide,2TBDMS,isomer #4	CCCCN=C(O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3536.1	Standard polar	33892256
Carbutamide,3TBDMS,isomer #1	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3345.6	Semi standard non polar	33892256
Carbutamide,3TBDMS,isomer #1	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3341.5	Standard non polar	33892256
Carbutamide,3TBDMS,isomer #1	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3347.3	Standard polar	33892256
Carbutamide,3TBDMS,isomer #2	CCCCN=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3281.9	Semi standard non polar	33892256
Carbutamide,3TBDMS,isomer #2	CCCCN=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3224.9	Standard non polar	33892256
Carbutamide,3TBDMS,isomer #2	CCCCN=C(NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3391.6	Standard polar	33892256
Carbutamide,3TBDMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3343.8	Semi standard non polar	33892256
Carbutamide,3TBDMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3412.2	Standard non polar	33892256
Carbutamide,3TBDMS,isomer #3	CCCCN=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3469.8	Standard polar	33892256
Carbutamide,4TBDMS,isomer #1	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3519.2	Semi standard non polar	33892256
Carbutamide,4TBDMS,isomer #1	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3664.7	Standard non polar	33892256
Carbutamide,4TBDMS,isomer #1	CCCCN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3251.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9230000000-b42f10b3ad2b786ee90d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbutamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 60V, Negative-QTOF	splash10-00di-4900000000-9c293319a5b01851a4a9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 45V, Negative-QTOF	splash10-00di-0900000000-e95c9458114519774f9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 30V, Positive-QTOF	splash10-0ab9-8900000000-13e9d334f0b0b7982e0e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 90V, Positive-QTOF	splash10-014l-9200000000-e541be9c097443945bff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 75V, Positive-QTOF	splash10-0aou-9400000000-9a0bf111fc7e02d7210c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 75V, Positive-QTOF	splash10-00b9-9300000000-bdd3c7fa057404e137ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 30V, Negative-QTOF	splash10-00di-0900000000-f2c855f4c88751d3cadb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 15V, Negative-QTOF	splash10-00di-0930000000-4897b7d85f6686311b2f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 75V, Negative-QTOF	splash10-00b9-9300000000-e09837e0e894342dd9a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 60V, Positive-QTOF	splash10-0a4i-9700000000-de97a3e6ff2166709042	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 45V, Positive-QTOF	splash10-0a4i-7900000000-f18741efc8732e920920	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 90V, Negative-QTOF	splash10-01t9-9000000000-2358f13af8fe7011c9af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 45V, Positive-QTOF	splash10-0a4i-7900000000-4e2baf3eb46633c7f6c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 15V, Positive-QTOF	splash10-00di-9410000000-b8cf0f3ce03129c20009	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbutamide 30V, Positive-QTOF	splash10-0ab9-8900000000-92718782c9e52bc93bc3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 10V, Positive-QTOF	splash10-00di-6590000000-1e8de2691dc170b601fc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 20V, Positive-QTOF	splash10-05fr-9400000000-c3e96c1ecea9f1248236	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 40V, Positive-QTOF	splash10-0a4l-9000000000-4ce7969a70d485357565	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 10V, Negative-QTOF	splash10-00di-2590000000-1c6ad8572338d44b2bd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 20V, Negative-QTOF	splash10-00di-2910000000-e28a365934095dc34a3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 40V, Negative-QTOF	splash10-00fu-9700000000-5f3efc3449a6126c0275	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 10V, Positive-QTOF	splash10-00di-0920000000-f917f4e37f599bff40f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 20V, Positive-QTOF	splash10-0a4i-4900000000-ae0b253dcd079606dd4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 40V, Positive-QTOF	splash10-0006-9100000000-ed9d47830d546c235964	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbutamide 10V, Negative-QTOF	splash10-00di-0940000000-a9b899702764eb4f6e84	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

DB13406

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbutamide

METLIN ID

Not Available

PubChem Compound

Not Available

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 Carbutamide (HMDB0249664)

MOL for HMDB0249664 (Carbutamide)

3D MOL for HMDB0249664 (Carbutamide)

3D SDF for HMDB0249664 (Carbutamide)

3D-SDF for HMDB0249664 (Carbutamide)

PDB for HMDB0249664 (Carbutamide)

3D PDB for HMDB0249664 (Carbutamide)

SMILES for HMDB0249664 (Carbutamide)

INCHI for HMDB0249664 (Carbutamide)

Structure for HMDB0249664 (Carbutamide)

3D Structure for HMDB0249664 (Carbutamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra