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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2023-02-21 17:18:10 UTC

HMDB ID

HMDB0014474

Secondary Accession Numbers

HMDB14474

Metabolite Identification

Common Name

Ethambutol

Description

Ethambutol, also known as EMB or (S,S)-ethambutol, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review a significant number of articles have been published on Ethambutol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014474
     RDKit          3D
Ethambutol
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.1539    0.3506    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.0450   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.1881   -0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028    0.9092   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -0.4325   -1.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.1191    0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.1355    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.3428    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.6974    0.7304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.6473    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1041   -0.4601   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.8347   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.9690    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.9410    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.5484    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    1.1359    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    0.5961    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.9261   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.1564   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    2.0810   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.0269   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.5427   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -1.0548   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    2.0512    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    0.2712    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.9167    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.3174    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.5742   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.6518    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.1674    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -0.6007   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -1.2890   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.6837   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.2425   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    1.5880   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -2.7980    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -2.0243    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628   -1.4026    1.2412 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  6
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  1
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
M  END


  Mrv0541 04191212112D          

 14 13  0  0  1  0            999 V2000
    9.6691   -8.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -8.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080   -9.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -6.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -8.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3789   -8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2493   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   -8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -7.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -8.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8227   -8.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
  6 10  1  1  0  0  0
 12  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014474

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H](CO)NCCN[C@@H](CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

> <INCHI_KEY>
AEUTYOVWOVBAKS-UWVGGRQHSA-N

> <FORMULA>
C10H24N2O2

> <MOLECULAR_WEIGHT>
204.3098

> <EXACT_MASS>
204.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.46924534542113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.059291071333333153

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.421967964187893

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819909118674012

> <JCHEM_PKA_STRONGEST_BASIC>
9.551704261347783

> <JCHEM_POLAR_SURFACE_AREA>
64.52

> <JCHEM_REFRACTIVITY>
57.888000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethambutol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014474
     RDKit          3D
Ethambutol
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.1539    0.3506    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.0450   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.1881   -0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028    0.9092   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -0.4325   -1.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.1191    0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.1355    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.3428    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.6974    0.7304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.6473    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1041   -0.4601   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.8347   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.9690    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.9410    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.5484    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    1.1359    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    0.5961    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.9261   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.1564   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    2.0810   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.0269   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.5427   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -1.0548   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    2.0512    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    0.2712    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.9167    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.3174    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.5742   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.6518    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.1674    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -0.6007   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -1.2890   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.6837   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.2425   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    1.5880   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -2.7980    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -2.0243    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628   -1.4026    1.2412 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  6
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  1
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  N   UNK     0      18.049 -15.247   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      14.002 -15.999   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      20.735 -18.363   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.002 -12.919   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.713 -15.247   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.374 -16.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.399 -15.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.688 -16.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.713 -13.707   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.374 -17.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.316 -15.999   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.735 -15.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.991 -15.247   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.069 -16.016   0.000  0.00  0.00           C+0
CONECT    1    6    8                                                       
CONECT    2    7    5                                                       
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5    2    9   11                                                  
CONECT    6    1   10   12                                                  
CONECT    7    2    8                                                       
CONECT    8    1    7                                                       
CONECT    9    4    5                                                       
CONECT   10    3    6                                                       
CONECT   11    5   13                                                       
CONECT   12    6   14                                                       
CONECT   13   11                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0014474
HETATM    1  C1  UNL     1       4.154   0.351   1.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.622   0.045  -0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.533   1.188  -0.370  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.003   0.909  -1.741  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.574  -0.432  -1.916  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.778   1.119   0.769  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.903   0.136   1.162  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.466   0.343   0.464  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.364  -0.697   0.730  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.718  -0.647   0.449  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.104  -0.460  -0.982  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.651   0.835  -1.582  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.374  -1.969   0.916  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.740  -1.941   0.635  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.642  -0.548   1.737  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.940   1.136   1.238  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.324   0.596   1.973  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.113  -0.926  -0.061  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.405   0.156  -0.862  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.169   2.081  -0.403  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.833   1.027  -2.498  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.203   1.543  -2.107  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.340  -1.055  -1.976  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.414   2.051   1.111  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.658   0.271   2.251  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.223  -0.917   1.086  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.816   1.317   0.965  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.326   0.574  -0.570  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.941  -1.652   0.808  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.259   0.167   1.049  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.224  -0.601  -1.111  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.683  -1.289  -1.631  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.825   0.684  -2.298  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.545   1.242  -2.149  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.379   1.588  -0.817  1.00  0.00           H  
HETATM   36  H22 UNL     1      -2.876  -2.798   0.424  1.00  0.00           H  
HETATM   37  H23 UNL     1      -3.276  -2.024   2.015  1.00  0.00           H  
HETATM   38  H24 UNL     1      -5.263  -1.403   1.241  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    6   20
CONECT    4    5   21   22
CONECT    5   23
CONECT    6    7   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29
CONECT   10   11   13   30
CONECT   11   12   31   32
CONECT   12   33   34   35
CONECT   13   14   36   37
CONECT   14   38
END

HMDB0014474
     RDKit          3D
Ethambutol
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.1539    0.3506    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.0450   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.1881   -0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028    0.9092   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -0.4325   -1.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.1191    0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.1355    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.3428    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.6974    0.7304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.6473    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1041   -0.4601   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.8347   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.9690    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.9410    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.5484    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    1.1359    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    0.5961    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.9261   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.1564   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    2.0810   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.0269   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.5427   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -1.0548   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    2.0512    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    0.2712    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.9167    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.3174    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.5742   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.6518    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.1674    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -0.6007   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -1.2890   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.6837   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.2425   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    1.5880   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -2.7980    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -2.0243    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628   -1.4026    1.2412 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  6
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  1
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-2,2'-(Ethylenediimino)di-1-butanol	ChEBI
(+)-Ethambutol	ChEBI
(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine	ChEBI
(+)-S,S-Ethambutol	ChEBI
(2S,7S)-2,7-Diethyl-3,6-diazaoctane-1,8-diol	ChEBI
(S,S)-Ethambutol	ChEBI
EMB	ChEBI
Etambutol	ChEBI
Ethambutolum	ChEBI
S,S-Ethambutol	ChEBI
Servambutol	Kegg
Aethambutolum	HMDB
D-Ethambutol	HMDB
Etambutolo	HMDB
Ethambutol, racemic mixture	HMDB
Fatol brand OF ethambutol hydrochloride	HMDB
Sanavita brand OF ethambutol hydrochloride	HMDB
Wyeth brand OF ethambutol hydrochloride	HMDB
AHP brand OF ethambutol hydrochloride	HMDB
Hydrochloride, ethambutol	HMDB
ICN brand OF ethambutol hydrochloride	HMDB
Lederle brand OF ethambutol hydrochloride	HMDB
Miambutol	HMDB
EMB hefa	HMDB
EMB-fatol	HMDB
EMB-hefa	HMDB
Etambutol llorente	HMDB
Etibi	HMDB
Genopharm brand OF ethambutol hydrochloride	HMDB
Llorente brand OF ethambutol hydrochloride	HMDB
Myambutol	HMDB
Riemser brand OF ethambutol hydrochloride	HMDB
Dexambutol	HMDB
EMB fatol	HMDB
Elan brand OF ethambutol hydrochloride	HMDB
Ethambutol hydrochloride	HMDB
Llorente, etambutol	HMDB
SERB brand OF ethambutol hydrochloride	HMDB
Wernigerode brand OF ethambutol hydrochloride	HMDB

Chemical Formula

C₁₀H₂₄N₂O₂

Average Molecular Weight

204.3098

Monoisotopic Molecular Weight

204.183778022

IUPAC Name

(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol

Traditional Name

ethambutol

CAS Registry Number

74-55-5

SMILES

CC[C@@H](CO)NCCN[C@@H](CC)CO

InChI Identifier

InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

InChI Key

AEUTYOVWOVBAKS-UWVGGRQHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethanolamines (CHEBI:4877 )
ethylenediamine derivative (CHEBI:4877 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0014474)
Membrane (HMDB: HMDB0014474)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	88 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.58 g/L	Not Available
LogP	-0.3	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	147.001	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000701

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.58 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-0.059	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	64.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	57.89 m³·mol⁻¹	ChemAxon
Polarizability	24.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.297	31661259
DarkChem	[M-H]-	147.564	31661259
DeepCCS	[M+H]+	149.552	30932474
DeepCCS	[M-H]-	147.156	30932474
DeepCCS	[M-2H]-	181.034	30932474
DeepCCS	[M+Na]+	155.68	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.2	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	153.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethambutol	CC[C@@H](CO)NCCN[C@@H](CC)CO	3045.4	Standard polar	33892256
Ethambutol	CC[C@@H](CO)NCCN[C@@H](CC)CO	1712.7	Standard non polar	33892256
Ethambutol	CC[C@@H](CO)NCCN[C@@H](CC)CO	1691.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethambutol,1TMS,isomer #1	CC[C@@H](CO)NCCN[C@@H](CC)CO[Si](C)(C)C	1757.9	Semi standard non polar	33892256
Ethambutol,1TMS,isomer #2	CC[C@@H](CO)NCCN([C@@H](CC)CO)[Si](C)(C)C	1802.9	Semi standard non polar	33892256
Ethambutol,2TMS,isomer #1	CC[C@@H](CO[Si](C)(C)C)NCCN[C@@H](CC)CO[Si](C)(C)C	1760.1	Semi standard non polar	33892256
Ethambutol,2TMS,isomer #2	CC[C@@H](CO[Si](C)(C)C)NCCN([C@@H](CC)CO)[Si](C)(C)C	1797.0	Semi standard non polar	33892256
Ethambutol,2TMS,isomer #3	CC[C@@H](CO)NCCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C	1845.2	Semi standard non polar	33892256
Ethambutol,2TMS,isomer #4	CC[C@@H](CO)N(CCN([C@@H](CC)CO)[Si](C)(C)C)[Si](C)(C)C	1869.1	Semi standard non polar	33892256
Ethambutol,3TMS,isomer #1	CC[C@@H](CO[Si](C)(C)C)NCCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C	1828.9	Semi standard non polar	33892256
Ethambutol,3TMS,isomer #1	CC[C@@H](CO[Si](C)(C)C)NCCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C	2033.2	Standard non polar	33892256
Ethambutol,3TMS,isomer #1	CC[C@@H](CO[Si](C)(C)C)NCCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C	2022.4	Standard polar	33892256
Ethambutol,3TMS,isomer #2	CC[C@@H](CO)N(CCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1949.4	Semi standard non polar	33892256
Ethambutol,3TMS,isomer #2	CC[C@@H](CO)N(CCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2069.9	Standard non polar	33892256
Ethambutol,3TMS,isomer #2	CC[C@@H](CO)N(CCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2170.5	Standard polar	33892256
Ethambutol,4TMS,isomer #1	CC[C@@H](CO[Si](C)(C)C)N(CCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2041.0	Semi standard non polar	33892256
Ethambutol,4TMS,isomer #1	CC[C@@H](CO[Si](C)(C)C)N(CCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2098.5	Standard non polar	33892256
Ethambutol,4TMS,isomer #1	CC[C@@H](CO[Si](C)(C)C)N(CCN([C@@H](CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1952.1	Standard polar	33892256
Ethambutol,1TBDMS,isomer #1	CC[C@@H](CO)NCCN[C@@H](CC)CO[Si](C)(C)C(C)(C)C	1980.1	Semi standard non polar	33892256
Ethambutol,1TBDMS,isomer #2	CC[C@@H](CO)NCCN([C@@H](CC)CO)[Si](C)(C)C(C)(C)C	2039.5	Semi standard non polar	33892256
Ethambutol,2TBDMS,isomer #1	CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCCN[C@@H](CC)CO[Si](C)(C)C(C)(C)C	2228.9	Semi standard non polar	33892256
Ethambutol,2TBDMS,isomer #2	CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCCN([C@@H](CC)CO)[Si](C)(C)C(C)(C)C	2303.2	Semi standard non polar	33892256
Ethambutol,2TBDMS,isomer #3	CC[C@@H](CO)NCCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2322.7	Semi standard non polar	33892256
Ethambutol,2TBDMS,isomer #4	CC[C@@H](CO)N(CCN([C@@H](CC)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2353.8	Semi standard non polar	33892256
Ethambutol,3TBDMS,isomer #1	CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2576.5	Semi standard non polar	33892256
Ethambutol,3TBDMS,isomer #1	CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2578.2	Standard non polar	33892256
Ethambutol,3TBDMS,isomer #1	CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2387.8	Standard polar	33892256
Ethambutol,3TBDMS,isomer #2	CC[C@@H](CO)N(CCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.6	Semi standard non polar	33892256
Ethambutol,3TBDMS,isomer #2	CC[C@@H](CO)N(CCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2592.4	Standard non polar	33892256
Ethambutol,3TBDMS,isomer #2	CC[C@@H](CO)N(CCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2480.1	Standard polar	33892256
Ethambutol,4TBDMS,isomer #1	CC[C@@H](CO[Si](C)(C)C(C)(C)C)N(CCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2963.5	Semi standard non polar	33892256
Ethambutol,4TBDMS,isomer #1	CC[C@@H](CO[Si](C)(C)C(C)(C)C)N(CCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.9	Standard non polar	33892256
Ethambutol,4TBDMS,isomer #1	CC[C@@H](CO[Si](C)(C)C(C)(C)C)N(CCN([C@@H](CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2440.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethambutol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul0-5900000000-89e4dd363b62972788dd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethambutol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9835000000-a128bc7a900264abaa54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethambutol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-1c5922845499f5b38b9c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0090000000-d6867efe25d3bd98a3d6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-c5e5bdae927a908239cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-c5e5bdae927a908239cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-3fd99ca7b30bbde49d3a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0090000000-f3bae435be629eb01dfb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-0aor-0890000000-ccfd6d7643c035e85154	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-1c5922845499f5b38b9c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-c5e5bdae927a908239cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-f11341611c9cfa579095	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 75V, Positive-QTOF	splash10-014i-4900000000-3b54453f7861fac2d856	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 10V, Positive-QTOF	splash10-014i-1920000000-9e3493ee255f54f383d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 40V, Positive-QTOF	splash10-0a4i-9000000000-0b03d6426c85fa730fc6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 70V, Positive-QTOF	splash10-014i-3900000000-d4311c76cc80b7e3d396	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 15V, Positive-QTOF	splash10-014i-2900000000-377cd86c5dd9f4a8e1a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 20V, Positive-QTOF	splash10-014i-4900000000-81bbfa4fd47c6e268bb3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 35V, Positive-QTOF	splash10-0a4i-9000000000-47e43dcfde5f0401e6e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 30V, Positive-QTOF	splash10-0a4i-9300000000-d220d9d540fda89a590f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethambutol 80V, Positive-QTOF	splash10-014i-5900000000-4f50a6985e4bd0f003c9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethambutol 10V, Positive-QTOF	splash10-0a4r-1970000000-ce1c06e6eb8996487768	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethambutol 20V, Positive-QTOF	splash10-014j-6910000000-def39cb7a4a0a270d07c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethambutol 40V, Positive-QTOF	splash10-0603-9300000000-19c8f4c824cb5cc892db	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethambutol 10V, Negative-QTOF	splash10-0udi-1390000000-8dcf9353517b3cd58746	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethambutol 20V, Negative-QTOF	splash10-0uki-3940000000-3f54617420cf5327e70a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethambutol 40V, Negative-QTOF	splash10-05ar-9800000000-dd533e6e939cf8386b06	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00330	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00330	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00330

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00037452

Chemspider ID

13433

KEGG Compound ID

C06984

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethambutol

METLIN ID

Not Available

PubChem Compound

14052

PDB ID

Not Available

ChEBI ID

4877

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1630491

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ethambutol (HMDB0014474)

MOL for HMDB0014474 (Ethambutol)

3D MOL for HMDB0014474 (Ethambutol)

3D SDF for HMDB0014474 (Ethambutol)

3D-SDF for HMDB0014474 (Ethambutol)

PDB for HMDB0014474 (Ethambutol)

3D PDB for HMDB0014474 (Ethambutol)

SMILES for HMDB0014474 (Ethambutol)

INCHI for HMDB0014474 (Ethambutol)

Structure for HMDB0014474 (Ethambutol)

3D Structure for HMDB0014474 (Ethambutol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra