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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:26 UTC

Update Date

2021-09-26 23:08:24 UTC

HMDB ID

HMDB0254430

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Meluadrine

Description

Meluadrine, also known as HOKU 81, belongs to the class of organic compounds known as m-chlorophenols. These are chlorophenols carrying a iodine at the C3 position of the benzene ring. Based on a literature review a small amount of articles have been published on Meluadrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Meluadrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Meluadrine 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

HMDB0254430
     RDKit          3D
Meluadrine
 34 34  0  0  0  0  0  0  0  0999 V2000
    2.9549    0.4996   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.3796   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -1.3042   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.3894    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.1763   -0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.2461   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.7107    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -2.0458   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.0853    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -0.7131   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -0.1675   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.0436   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    1.6259   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.6801    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.1094    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    1.9272    1.5907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.3835   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.1066   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    0.9010   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -0.6049   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -1.8477   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -1.9311    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.4560    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.1179    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.3613    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.6477    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.6943    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.0924   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.9139    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.8180   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -1.6880   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.6709   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280    2.5315    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    2.6650    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
M  END


  Mrv1652309112115442D          

 16 16  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254430

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)C1=C(Cl)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3

> <INCHI_KEY>
LIXBJWRFCNRAPA-UHFFFAOYSA-N

> <FORMULA>
C12H18ClNO2

> <MOLECULAR_WEIGHT>
243.73

> <EXACT_MASS>
243.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.90709106069203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.2963712092390571

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.05993804320644

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58237857768433

> <JCHEM_PKA_STRONGEST_BASIC>
9.706722769616828

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
65.8598

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254430
     RDKit          3D
Meluadrine
 34 34  0  0  0  0  0  0  0  0999 V2000
    2.9549    0.4996   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.3796   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -1.3042   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.3894    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.1763   -0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.2461   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.7107    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -2.0458   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.0853    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -0.7131   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -0.1675   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.0436   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    1.6259   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.6801    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.1094    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    1.9272    1.5907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.3835   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.1066   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    0.9010   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -0.6049   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -1.8477   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -1.9311    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.4560    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.1179    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.3613    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.6477    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.6943    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.0924   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.9139    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.8180   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -1.6880   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.6709   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280    2.5315    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    2.6650    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  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      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564   8.264   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       2.667   4.620   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                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    9                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0254430
HETATM    1  C1  UNL     1       2.955   0.500  -1.425  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.785  -0.380  -0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.014  -1.304  -0.224  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.865   0.389   1.083  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.556  -1.176  -0.228  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.456  -0.246  -0.368  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.762  -0.711   0.352  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.935  -2.046  -0.262  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.038  -0.085   0.073  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.030  -0.713  -0.660  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.298  -0.168  -0.807  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.606   1.044  -0.212  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.848   1.626  -0.328  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.633   1.680   0.516  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.382   1.109   0.647  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -1.184   1.927   1.591  1.00  0.00          CL  
HETATM   17  H1  UNL     1       2.266   1.383  -1.402  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.813  -0.107  -2.327  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.009   0.901  -1.360  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.888  -0.605  -0.216  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.060  -1.848  -1.180  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.084  -1.931   0.662  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.574   1.456   0.983  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.234  -0.118   1.872  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.901   0.361   1.489  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.515  -1.648   0.695  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.809   0.694   0.158  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.290  -0.092  -1.456  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.632  -0.914   1.381  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.902  -1.818  -1.254  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.887  -1.688  -1.142  1.00  0.00           H  
HETATM   32  H16 UNL     1      -5.073  -0.671  -1.359  1.00  0.00           H  
HETATM   33  H17 UNL     1      -6.028   2.531   0.136  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.836   2.665   1.000  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    5
CONECT    3   20   21   22
CONECT    4   23   24   25
CONECT    5    6   26
CONECT    6    7   27   28
CONECT    7    8    9   29
CONECT    8   30
CONECT    9   10   10   15
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   15   34
CONECT   15   16
END

HMDB0254430
     RDKit          3D
Meluadrine
 34 34  0  0  0  0  0  0  0  0999 V2000
    2.9549    0.4996   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.3796   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -1.3042   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.3894    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.1763   -0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.2461   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.7107    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -2.0458   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.0853    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -0.7131   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -0.1675   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.0436   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    1.6259   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.6801    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.1094    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    1.9272    1.5907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.3835   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.1066   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    0.9010   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -0.6049   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -1.8477   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -1.9311    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.4560    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.1179    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.3613    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.6477    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.6943    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.0924   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.9139    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.8180   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -1.6880   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.6709   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280    2.5315    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    2.6650    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-Chloro-4-hydroxyphenyl)-tert-butylaminoethanol	MeSH
1-(2-Chloro-4-hydroxyphenyl)-tert-butylaminoethanol hydrochloride	MeSH
1-(2-Chloro-4-hydroxyphenyl)-tert-butylaminoethanol oxalate	MeSH
HOKU 81	MeSH

Chemical Formula

C₁₂H₁₈ClNO₂

Average Molecular Weight

243.73

Monoisotopic Molecular Weight

243.1026065

IUPAC Name

4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol

Traditional Name

4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC(O)C1=C(Cl)C=C(O)C=C1

InChI Identifier

InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3

InChI Key

LIXBJWRFCNRAPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-chlorophenols. These are chlorophenols carrying a iodine at the C3 position of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

3-chlorophenol
Chlorobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Secondary alcohol
1,2-aminoalcohol
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Aromatic alcohol
Hydrocarbon derivative
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	1.87	ALOGPS
logP	1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.86 m³·mol⁻¹	ChemAxon
Polarizability	25.91 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]+	157.149	30932474
DeepCCS	[M-H]-	154.791	30932474
DeepCCS	[M-2H]-	187.831	30932474
DeepCCS	[M+Na]+	163.242	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	155.6	32859911
AllCCS	[M+Na-2H]-	156.3	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Meluadrine	CC(C)(C)NCC(O)C1=C(Cl)C=C(O)C=C1	3026.7	Standard polar	33892256
Meluadrine	CC(C)(C)NCC(O)C1=C(Cl)C=C(O)C=C1	1845.5	Standard non polar	33892256
Meluadrine	CC(C)(C)NCC(O)C1=C(Cl)C=C(O)C=C1	1963.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Meluadrine,3TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	2101.2	Semi standard non polar	33892256
Meluadrine,3TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	2115.1	Standard non polar	33892256
Meluadrine,3TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	2016.0	Standard polar	33892256
Meluadrine,3TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1Cl)[Si](C)(C)C(C)(C)C	2793.1	Semi standard non polar	33892256
Meluadrine,3TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1Cl)[Si](C)(C)C(C)(C)C	2722.0	Standard non polar	33892256
Meluadrine,3TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1Cl)[Si](C)(C)C(C)(C)C	2355.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac9-9510000000-ca1a14e3eb58de29509b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meluadrine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Meluadrine 10V, Positive-QTOF	splash10-007c-0950000000-acfc2d76c6eded98909d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meluadrine 20V, Positive-QTOF	splash10-00dr-1900000000-e35acf983fe5b754a2a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meluadrine 40V, Positive-QTOF	splash10-0a4i-9200000000-6521dd63270a74cd8ce2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meluadrine 10V, Negative-QTOF	splash10-0006-0090000000-3c54c2184f6054079f64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meluadrine 20V, Negative-QTOF	splash10-000x-3290000000-b0c644d4c709e18fb2a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meluadrine 40V, Negative-QTOF	splash10-001i-9300000000-793a854c84ad320068e2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

142963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162846

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 Meluadrine (HMDB0254430)

MOL for HMDB0254430 (Meluadrine)

3D MOL for HMDB0254430 (Meluadrine)

3D SDF for HMDB0254430 (Meluadrine)

3D-SDF for HMDB0254430 (Meluadrine)

PDB for HMDB0254430 (Meluadrine)

3D PDB for HMDB0254430 (Meluadrine)

SMILES for HMDB0254430 (Meluadrine)

INCHI for HMDB0254430 (Meluadrine)

Structure for HMDB0254430 (Meluadrine)

3D Structure for HMDB0254430 (Meluadrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra