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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:37:02 UTC

Update Date

2021-09-26 23:10:54 UTC

HMDB ID

HMDB0255774

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Garomefrine

Description

Garomefrine 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 Garomefrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Garomefrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Garomefrine 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

HMDB0255774
     RDKit          3D
Garomefrine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6688   -0.3942    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -0.6904   -0.6576 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7714   -2.0043   -1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.3831   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.6526    0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    0.2390   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.5533   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.3529   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    1.8028   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    2.5430   -1.0536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.4690   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.1569   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    0.5413   -1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.7997    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.4428    1.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -0.2763   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -1.3442    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.3095    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    0.0293    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.4057    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    2.0432   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    3.4033   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1382   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.4172   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.1176    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.3831    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.3735    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -0.8045    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.3379    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

  Mrv1652309112117372D          

 16 16  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255774

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)NC1=CC(C(O)CN)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3

> <INCHI_KEY>
XYLJNMCMDOOJRW-UHFFFAOYSA-N

> <FORMULA>
C9H13FN2O3S

> <MOLECULAR_WEIGHT>
248.27

> <EXACT_MASS>
248.063091624

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.25275145329593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(2-amino-1-hydroxyethyl)-4-fluorophenyl]methanesulfonamide

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.3582811544018898

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.68431194643766

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943354221597936

> <JCHEM_PKA_STRONGEST_BASIC>
8.949178817427526

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
57.3935

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(2-amino-1-hydroxyethyl)-4-fluorophenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255774
     RDKit          3D
Garomefrine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6688   -0.3942    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -0.6904   -0.6576 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7714   -2.0043   -1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.3831   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.6526    0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    0.2390   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.5533   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.3529   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    1.8028   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    2.5430   -1.0536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.4690   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.1569   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    0.5413   -1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.7997    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.4428    1.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -0.2763   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -1.3442    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.3095    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    0.0293    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.4057    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    2.0432   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    3.4033   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1382   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.4172   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.1176    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.3831    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.3735    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -0.8045    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.3379    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  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      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9                                                            
CONECT   13    8   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0255774
HETATM    1  C1  UNL     1       4.669  -0.394   0.636  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.453  -0.690  -0.658  1.00  0.00           S  
HETATM    3  O1  UNL     1       3.771  -2.004  -1.307  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.585   0.383  -1.704  1.00  0.00           O  
HETATM    5  N1  UNL     1       1.898  -0.653   0.074  1.00  0.00           N  
HETATM    6  C2  UNL     1       0.856   0.239  -0.188  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.975   1.553  -0.501  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.091   2.353  -0.808  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.359   1.803  -0.797  1.00  0.00           C  
HETATM   10  F1  UNL     1      -2.505   2.543  -1.054  1.00  0.00           F  
HETATM   11  C6  UNL     1      -1.541   0.469  -0.486  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.898  -0.157  -0.507  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.841   0.541  -1.128  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.224  -0.800   0.812  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.124  -1.443   1.453  1.00  0.00           N  
HETATM   16  C9  UNL     1      -0.438  -0.276  -0.189  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.895  -1.344   1.147  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.275   0.310   1.385  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.595   0.029   0.241  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.700  -1.406   0.786  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.991   2.043  -0.532  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.014   3.403  -1.059  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.689  -1.138  -1.164  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.739   0.417  -0.723  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.547   0.118   1.445  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.132  -1.383   0.722  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.252  -2.374   1.863  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.721  -0.805   2.213  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.546  -1.338   0.026  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   20
CONECT    6    7    7   16
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   11
CONECT   11   12   16   16
CONECT   12   13   14   23
CONECT   13   24
CONECT   14   15   25   26
CONECT   15   27   28
CONECT   16   29
END

HMDB0255774
     RDKit          3D
Garomefrine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6688   -0.3942    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -0.6904   -0.6576 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7714   -2.0043   -1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.3831   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.6526    0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    0.2390   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.5533   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.3529   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    1.8028   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    2.5430   -1.0536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.4690   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.1569   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    0.5413   -1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.7997    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.4428    1.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -0.2763   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -1.3442    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.3095    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    0.0293    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.4057    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    2.0432   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    3.4033   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1382   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.4172   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.1176    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.3831    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.3735    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -0.8045    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.3379    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[3-(2-Amino-1-hydroxyethyl)-4-fluorophenyl]methanesulphonamide	HMDB

Chemical Formula

C₉H₁₃FN₂O₃S

Average Molecular Weight

248.27

Monoisotopic Molecular Weight

248.063091624

IUPAC Name

N-[3-(2-amino-1-hydroxyethyl)-4-fluorophenyl]methanesulfonamide

Traditional Name

N-[3-(2-amino-1-hydroxyethyl)-4-fluorophenyl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)NC1=CC(C(O)CN)=C(F)C=C1

InChI Identifier

InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3

InChI Key

XYLJNMCMDOOJRW-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
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Organic sulfonic acid amide
Organosulfonic acid amide
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
1,2-aminoalcohol
Secondary alcohol
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.12	ALOGPS
logP	-1.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.39 m³·mol⁻¹	ChemAxon
Polarizability	23.25 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]+	156.099	30932474
DeepCCS	[M-H]-	153.704	30932474
DeepCCS	[M-2H]-	186.706	30932474
DeepCCS	[M+Na]+	162.115	30932474
AllCCS	[M+H]+	154.6	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	158.0	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garomefrine	CS(=O)(=O)NC1=CC(C(O)CN)=C(F)C=C1	3638.8	Standard polar	33892256
Garomefrine	CS(=O)(=O)NC1=CC(C(O)CN)=C(F)C=C1	2239.1	Standard non polar	33892256
Garomefrine	CS(=O)(=O)NC1=CC(C(O)CN)=C(F)C=C1	2229.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garomefrine,2TMS,isomer #1	C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2147.9	Semi standard non polar	33892256
Garomefrine,2TMS,isomer #1	C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2282.5	Standard non polar	33892256
Garomefrine,2TMS,isomer #1	C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2724.0	Standard polar	33892256
Garomefrine,2TMS,isomer #2	C[Si](C)(C)OC(CN)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2030.5	Semi standard non polar	33892256
Garomefrine,2TMS,isomer #2	C[Si](C)(C)OC(CN)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2288.3	Standard non polar	33892256
Garomefrine,2TMS,isomer #2	C[Si](C)(C)OC(CN)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2834.5	Standard polar	33892256
Garomefrine,2TMS,isomer #3	C[Si](C)(C)N(CC(O)C1=CC(NS(C)(=O)=O)=CC=C1F)[Si](C)(C)C	2331.9	Semi standard non polar	33892256
Garomefrine,2TMS,isomer #3	C[Si](C)(C)N(CC(O)C1=CC(NS(C)(=O)=O)=CC=C1F)[Si](C)(C)C	2431.0	Standard non polar	33892256
Garomefrine,2TMS,isomer #3	C[Si](C)(C)N(CC(O)C1=CC(NS(C)(=O)=O)=CC=C1F)[Si](C)(C)C	2899.4	Standard polar	33892256
Garomefrine,2TMS,isomer #4	C[Si](C)(C)NCC(O)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2136.7	Semi standard non polar	33892256
Garomefrine,2TMS,isomer #4	C[Si](C)(C)NCC(O)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2327.2	Standard non polar	33892256
Garomefrine,2TMS,isomer #4	C[Si](C)(C)NCC(O)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2786.0	Standard polar	33892256
Garomefrine,3TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2340.6	Semi standard non polar	33892256
Garomefrine,3TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2469.9	Standard non polar	33892256
Garomefrine,3TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2634.5	Standard polar	33892256
Garomefrine,3TMS,isomer #2	C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2109.0	Semi standard non polar	33892256
Garomefrine,3TMS,isomer #2	C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2408.0	Standard non polar	33892256
Garomefrine,3TMS,isomer #2	C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2586.3	Standard polar	33892256
Garomefrine,3TMS,isomer #3	C[Si](C)(C)N(CC(O)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F)[Si](C)(C)C	2274.0	Semi standard non polar	33892256
Garomefrine,3TMS,isomer #3	C[Si](C)(C)N(CC(O)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F)[Si](C)(C)C	2560.0	Standard non polar	33892256
Garomefrine,3TMS,isomer #3	C[Si](C)(C)N(CC(O)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F)[Si](C)(C)C	2710.8	Standard polar	33892256
Garomefrine,4TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2308.1	Semi standard non polar	33892256
Garomefrine,4TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2585.8	Standard non polar	33892256
Garomefrine,4TMS,isomer #1	C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C1F	2547.1	Standard polar	33892256
Garomefrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2647.7	Semi standard non polar	33892256
Garomefrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2765.0	Standard non polar	33892256
Garomefrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2890.5	Standard polar	33892256
Garomefrine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2470.8	Semi standard non polar	33892256
Garomefrine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2779.1	Standard non polar	33892256
Garomefrine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CN)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2942.6	Standard polar	33892256
Garomefrine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(O)C1=CC(NS(C)(=O)=O)=CC=C1F)[Si](C)(C)C(C)(C)C	2820.9	Semi standard non polar	33892256
Garomefrine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(O)C1=CC(NS(C)(=O)=O)=CC=C1F)[Si](C)(C)C(C)(C)C	2855.9	Standard non polar	33892256
Garomefrine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(O)C1=CC(NS(C)(=O)=O)=CC=C1F)[Si](C)(C)C(C)(C)C	2978.2	Standard polar	33892256
Garomefrine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(O)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2607.5	Semi standard non polar	33892256
Garomefrine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(O)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2794.0	Standard non polar	33892256
Garomefrine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(O)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2921.4	Standard polar	33892256
Garomefrine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	3038.4	Semi standard non polar	33892256
Garomefrine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	3159.8	Standard non polar	33892256
Garomefrine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(NS(C)(=O)=O)=CC=C1F	2867.7	Standard polar	33892256
Garomefrine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2755.5	Semi standard non polar	33892256
Garomefrine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	3111.2	Standard non polar	33892256
Garomefrine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2850.7	Standard polar	33892256
Garomefrine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(O)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F)[Si](C)(C)C(C)(C)C	2978.3	Semi standard non polar	33892256
Garomefrine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(O)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F)[Si](C)(C)C(C)(C)C	3210.9	Standard non polar	33892256
Garomefrine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(O)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F)[Si](C)(C)C(C)(C)C	2908.7	Standard polar	33892256
Garomefrine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	3186.1	Semi standard non polar	33892256
Garomefrine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	3494.1	Standard non polar	33892256
Garomefrine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C1F	2854.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9420000000-e3b236c822ebedeb2f9a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garomefrine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

8014481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9838761

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 Garomefrine (HMDB0255774)

MOL for HMDB0255774 (Garomefrine)

3D MOL for HMDB0255774 (Garomefrine)

3D SDF for HMDB0255774 (Garomefrine)

3D-SDF for HMDB0255774 (Garomefrine)

PDB for HMDB0255774 (Garomefrine)

3D PDB for HMDB0255774 (Garomefrine)

SMILES for HMDB0255774 (Garomefrine)

INCHI for HMDB0255774 (Garomefrine)

Structure for HMDB0255774 (Garomefrine)

3D Structure for HMDB0255774 (Garomefrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra