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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:33:47 UTC

Update Date

2021-09-26 22:58:30 UTC

HMDB ID

HMDB0248297

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amidephrine

Description

Amidephrine belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Based on a literature review very few articles have been published on Amidephrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amidephrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amidephrine 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

HMDB0248297
     RDKit          3D
Amidephrine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.4037    2.2850   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    1.3216    0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.0531    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.7718   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.9638   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -1.1085   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.9748    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.2531    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.7006    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.8279   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.2592   -0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.4088    0.3551 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1866    1.7694    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.9505   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.5948    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.5564   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.9877   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    2.9511   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.8838   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    1.6800    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.1293   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.5377    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.3215   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.3513    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -2.4409    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -2.9424    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -1.9284    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.2310   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.6296    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.8950    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.6896    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    0.1295   -1.4484 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END


  Mrv1652306031607112D          

 16 16  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
    1.4289    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
    0.0000    0.8250    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    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248297

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3

> <INCHI_KEY>
ZHOWHMXTJFZXRB-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.31

> <EXACT_MASS>
244.088163557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.941074711602447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[1-hydroxy-2-(methylamino)ethyl]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.1899618263702296

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.047392643319444

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910178414723424

> <JCHEM_PKA_STRONGEST_BASIC>
9.245443568116126

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
61.9517

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amidephrine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248297
     RDKit          3D
Amidephrine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.4037    2.2850   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    1.3216    0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.0531    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.7718   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.9638   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -1.1085   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.9748    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.2531    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.7006    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.8279   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.2592   -0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.4088    0.3551 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1866    1.7694    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.9505   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.5948    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.5564   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.9877   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    2.9511   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.8838   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    1.6800    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.1293   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.5377    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.3215   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.3513    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -2.4409    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -2.9424    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -1.9284    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.2310   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.6296    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.8950    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.6896    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    0.1295   -1.4484 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    4    6   10                                                  
CONECT    9    5    6   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    1    7                                                       
CONECT   12    9   16                                                       
CONECT   13   10                                                            
CONECT   14   16                                                            
CONECT   15   16                                                            
CONECT   16    2   12   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0248297
HETATM    1  C1  UNL     1      -2.404   2.285  -0.431  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.456   1.322   0.621  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.017   0.053   0.284  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.189  -0.772  -0.671  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.930  -1.964  -0.859  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.869  -1.109  -0.075  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.796  -1.975   0.995  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.458  -2.253   1.500  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.604  -1.701   0.974  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.548  -0.828  -0.101  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.720  -0.259  -0.655  1.00  0.00           N  
HETATM   12  S1  UNL     1       3.937   0.409   0.355  1.00  0.00           S  
HETATM   13  C9  UNL     1       3.187   1.769   1.262  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.078   0.950  -0.458  1.00  0.00           O  
HETATM   15  O3  UNL     1       4.499  -0.595   1.323  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.283  -0.556  -0.600  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.284   2.988  -0.384  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.519   2.951  -0.218  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.281   1.884  -1.433  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.969   1.680   1.459  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.065   0.129  -0.065  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.059  -0.538   1.233  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.034  -0.321  -1.650  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.140  -2.351   0.034  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.671  -2.441   1.450  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.526  -2.942   2.353  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.589  -1.928   1.383  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.872  -0.231  -1.678  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.104   1.630   1.351  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.704   1.895   2.227  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.342   2.690   0.634  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.232   0.130  -1.448  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5    6   23
CONECT    5   24
CONECT    6    7    7   16
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   27
CONECT   10   11   16   16
CONECT   11   12   28
CONECT   12   13   14   14   15
CONECT   12   15
CONECT   13   29   30   31
CONECT   16   32
END

HMDB0248297
     RDKit          3D
Amidephrine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.4037    2.2850   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    1.3216    0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.0531    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.7718   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.9638   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -1.1085   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.9748    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.2531    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.7006    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.8279   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.2592   -0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.4088    0.3551 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1866    1.7694    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.9505   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.5948    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.5564   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.9877   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    2.9511   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.8838   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    1.6800    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.1293   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.5377    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.3215   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.3513    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -2.4409    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -2.9424    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -1.9284    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.2310   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.6296    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.8950    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    2.6896    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    0.1295   -1.4484 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Amidefrine	HMDB
Amidephrine, (-)-isomer	HMDB
Amidephrine, (+-)-isomer	HMDB
Amidephrine monohydrochloride, (-)-isomer	HMDB
3-(2-Methylamino-1-hydroxyethyl)methanesulfonanilide	HMDB
Amidephrine monohydrochloride, (+-)-isomer	HMDB
Amidephrine monohydrochloride, (+)-isomer	HMDB
N-{3-[1-hydroxy-2-(methylamino)ethyl]phenyl}methanesulphonamide	HMDB

Chemical Formula

C₁₀H₁₆N₂O₃S

Average Molecular Weight

244.31

Monoisotopic Molecular Weight

244.088163557

IUPAC Name

N-{3-[1-hydroxy-2-(methylamino)ethyl]phenyl}methanesulfonamide

Traditional Name

amidephrine

CAS Registry Number

Not Available

SMILES

CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3

InChI Key

ZHOWHMXTJFZXRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Aralkylamine
Organic sulfonic acid amide
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Alcohol
Organic nitrogen compound
Aromatic alcohol
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
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)

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	-0.74	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	9.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.95 m³·mol⁻¹	ChemAxon
Polarizability	24.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	152.844	30932474
DeepCCS	[M-H]-	150.486	30932474
DeepCCS	[M-2H]-	183.414	30932474
DeepCCS	[M+Na]+	158.937	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	153.6	32859911
AllCCS	[M+Na-2H]-	154.3	32859911
AllCCS	[M+HCOO]-	155.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amidephrine	CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1	3434.6	Standard polar	33892256
Amidephrine	CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1	2223.5	Standard non polar	33892256
Amidephrine	CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1	2166.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amidephrine,2TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=CC(NS(C)(=O)=O)=C1)[Si](C)(C)C	2279.8	Semi standard non polar	33892256
Amidephrine,2TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=CC(NS(C)(=O)=O)=C1)[Si](C)(C)C	2275.2	Standard non polar	33892256
Amidephrine,2TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=CC(NS(C)(=O)=O)=C1)[Si](C)(C)C	2777.7	Standard polar	33892256
Amidephrine,2TMS,isomer #2	CNCC(O[Si](C)(C)C)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1	2023.0	Semi standard non polar	33892256
Amidephrine,2TMS,isomer #2	CNCC(O[Si](C)(C)C)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1	2231.4	Standard non polar	33892256
Amidephrine,2TMS,isomer #2	CNCC(O[Si](C)(C)C)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1	2677.6	Standard polar	33892256
Amidephrine,2TMS,isomer #3	CN(CC(O)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	2194.9	Semi standard non polar	33892256
Amidephrine,2TMS,isomer #3	CN(CC(O)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	2386.1	Standard non polar	33892256
Amidephrine,2TMS,isomer #3	CN(CC(O)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	2862.3	Standard polar	33892256
Amidephrine,3TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	2183.0	Semi standard non polar	33892256
Amidephrine,3TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	2412.0	Standard non polar	33892256
Amidephrine,3TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=CC(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	2625.2	Standard polar	33892256
Amidephrine,2TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(NS(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	2770.0	Semi standard non polar	33892256
Amidephrine,2TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(NS(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	2775.8	Standard non polar	33892256
Amidephrine,2TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(NS(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	2952.1	Standard polar	33892256
Amidephrine,2TBDMS,isomer #2	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1	2457.0	Semi standard non polar	33892256
Amidephrine,2TBDMS,isomer #2	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1	2728.1	Standard non polar	33892256
Amidephrine,2TBDMS,isomer #2	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1	2837.0	Standard polar	33892256
Amidephrine,2TBDMS,isomer #3	CN(CC(O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	2686.2	Semi standard non polar	33892256
Amidephrine,2TBDMS,isomer #3	CN(CC(O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	2837.0	Standard non polar	33892256
Amidephrine,2TBDMS,isomer #3	CN(CC(O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3004.9	Standard polar	33892256
Amidephrine,3TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	2881.1	Semi standard non polar	33892256
Amidephrine,3TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3144.0	Standard non polar	33892256
Amidephrine,3TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	2873.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9320000000-6ae8742d7acadc9fcb8b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amidephrine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 10V, Positive-QTOF	splash10-002b-0590000000-96ae3e2ad26ec24289b5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 20V, Positive-QTOF	splash10-0f8a-0900000000-5299a561545fa3116a34	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 40V, Positive-QTOF	splash10-053u-4900000000-fdb009960ad2bd16e9a2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 10V, Negative-QTOF	splash10-002f-6090000000-ca8b75ed25180030ca3d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 20V, Negative-QTOF	splash10-004i-9120000000-ada2682785cd7aac480d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 40V, Negative-QTOF	splash10-004i-9000000000-3ee8ba48552ed84e5cc9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 10V, Positive-QTOF	splash10-004i-0190000000-982662d9777798e69c8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 20V, Positive-QTOF	splash10-003s-0960000000-1f8e2838f0e6129cff1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 40V, Positive-QTOF	splash10-001i-2900000000-1a39ac37b7e4b4bfa174	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 10V, Negative-QTOF	splash10-0006-0090000000-e81b2e60849c9c27ceb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 20V, Negative-QTOF	splash10-004i-1970000000-f0f5e410b5f450aa3c1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amidephrine 40V, Negative-QTOF	splash10-004i-9700000000-938b669b95a0ba03b43f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

14288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amidephrine

METLIN ID

Not Available

PubChem Compound

15010

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 Amidephrine (HMDB0248297)

MOL for HMDB0248297 (Amidephrine)

3D MOL for HMDB0248297 (Amidephrine)

3D SDF for HMDB0248297 (Amidephrine)

3D-SDF for HMDB0248297 (Amidephrine)

PDB for HMDB0248297 (Amidephrine)

3D PDB for HMDB0248297 (Amidephrine)

SMILES for HMDB0248297 (Amidephrine)

INCHI for HMDB0248297 (Amidephrine)

Structure for HMDB0248297 (Amidephrine)

3D Structure for HMDB0248297 (Amidephrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra