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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:01:14 UTC

Update Date

2021-09-26 23:16:25 UTC

HMDB ID

HMDB0259079

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tibutol

Description

2-({2-[(1-hydroxybutan-2-yl)amino]ethyl}amino)butan-1-ol 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 very few articles have been published on 2-({2-[(1-hydroxybutan-2-yl)amino]ethyl}amino)butan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tibutol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tibutol 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

HMDB0259079
     RDKit          3D
Tibutol
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.0443   -2.0222    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.8646    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.4432    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.8166    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    0.7375    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.5432   -0.8367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.3454   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.4335   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4004   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.5461    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -0.9258    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -1.6226    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.0157    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    0.9586   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.4611   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -1.8249    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -2.8368    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.7414    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -1.1561    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.2134    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    0.0820   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.8461   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.2448    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    0.6357   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.6739   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.4202   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    2.3994   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.6114    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    2.1753   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    0.7162    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -1.2770    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -1.2698   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.5844    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.9073    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.0189    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.0891    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    0.4500    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.0631   -1.4246 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  0
  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  0
 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

  Mrv1533004251517102D          

 14 13  0  0  0  0            999 V2000
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -4.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259079

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CO)NCCNC(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

> <INCHI_KEY>
AEUTYOVWOVBAKS-UHFFFAOYSA-N

> <FORMULA>
C10H24N2O2

> <MOLECULAR_WEIGHT>
204.314

> <EXACT_MASS>
204.183778021

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.65355048405288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(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>
57.888

> <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

$$$$

HMDB0259079
     RDKit          3D
Tibutol
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.0443   -2.0222    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.8646    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.4432    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.8166    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    0.7375    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.5432   -0.8367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.3454   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.4335   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4004   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.5461    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -0.9258    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -1.6226    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.0157    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    0.9586   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.4611   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -1.8249    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -2.8368    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.7414    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -1.1561    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.2134    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    0.0820   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.8461   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.2448    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    0.6357   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.6739   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.4202   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    2.3994   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.6114    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    2.1753   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    0.7162    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -1.2770    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -1.2698   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.5844    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.9073    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.0189    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.0891    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    0.4500    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.0631   -1.4246 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  0
  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  0
 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                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.210  -5.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.806  -8.124   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.294  -8.415   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.822  -6.377   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.830  -7.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.343  -7.250   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.383  -8.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0259079
HETATM    1  C1  UNL     1       3.044  -2.022   0.474  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.380  -0.865   1.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.474   0.443   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.955   0.817   0.311  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.592   0.738   1.526  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.904   0.543  -0.837  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.494   0.345  -0.975  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.297   1.434  -0.343  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.685   1.400  -0.382  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.502   0.546   0.327  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.446  -0.926   0.146  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.484  -1.623   1.034  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.964   1.016   0.145  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.218   0.959  -1.204  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.435  -2.461  -0.338  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.087  -1.825   0.211  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.088  -2.837   1.259  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.861  -0.741   2.143  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.329  -1.156   1.376  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.047   1.213   1.111  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.393   0.082  -0.393  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.958   1.846  -0.110  1.00  0.00           H  
HETATM   23  H9  UNL     1       5.455   1.245   1.431  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.465   0.636  -1.665  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.248  -0.674  -0.726  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.306   0.420  -2.098  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.016   2.399  -0.869  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.055   1.611   0.708  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.152   2.175  -0.913  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.348   0.716   1.453  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.475  -1.277   0.569  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.614  -1.270  -0.872  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.057  -2.584   1.376  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.363  -1.907   0.393  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.795  -1.019   1.887  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.984   2.089   0.484  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.652   0.450   0.772  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.550   0.063  -1.425  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

HMDB0259079
     RDKit          3D
Tibutol
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.0443   -2.0222    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.8646    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.4432    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.8166    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    0.7375    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.5432   -0.8367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.3454   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.4335   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4004   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.5461    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -0.9258    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -1.6226    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.0157    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    0.9586   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.4611   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -1.8249    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -2.8368    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.7414    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -1.1561    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.2134    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    0.0820   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.8461   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.2448    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    0.6357   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.6739   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.4202   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    2.3994   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.6114    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    2.1753   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    0.7162    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -1.2770    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -1.2698   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.5844    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.9073    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.0189    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.0891    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    0.4500    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.0631   -1.4246 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  0
  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  0
 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 Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₂₄N₂O₂

Average Molecular Weight

204.314

Monoisotopic Molecular Weight

204.183778021

IUPAC Name

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

Traditional Name

ethambutol

CAS Registry Number

Not Available

SMILES

CCC(CO)NCCNC(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

InChI Key

AEUTYOVWOVBAKS-UHFFFAOYSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.12	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	24.65 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
DeepCCS	[M+H]+	152.015	30932474
DeepCCS	[M-H]-	149.27	30932474
DeepCCS	[M-2H]-	185.892	30932474
DeepCCS	[M+Na]+	161.425	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
Tibutol	CCC(CO)NCCNC(CC)CO	2907.3	Standard polar	33892256
Tibutol	CCC(CO)NCCNC(CC)CO	1648.1	Standard non polar	33892256
Tibutol	CCC(CO)NCCNC(CC)CO	1679.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tibutol,3TMS,isomer #1	CCC(CO[Si](C)(C)C)NCCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C	1852.8	Semi standard non polar	33892256
Tibutol,3TMS,isomer #1	CCC(CO[Si](C)(C)C)NCCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C	1993.5	Standard non polar	33892256
Tibutol,3TMS,isomer #1	CCC(CO[Si](C)(C)C)NCCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C	1997.3	Standard polar	33892256
Tibutol,3TMS,isomer #2	CCC(CO)N(CCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1974.9	Semi standard non polar	33892256
Tibutol,3TMS,isomer #2	CCC(CO)N(CCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2023.0	Standard non polar	33892256
Tibutol,3TMS,isomer #2	CCC(CO)N(CCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2176.4	Standard polar	33892256
Tibutol,4TMS,isomer #1	CCC(CO[Si](C)(C)C)N(CCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2052.4	Semi standard non polar	33892256
Tibutol,4TMS,isomer #1	CCC(CO[Si](C)(C)C)N(CCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2067.0	Standard non polar	33892256
Tibutol,4TMS,isomer #1	CCC(CO[Si](C)(C)C)N(CCN(C(CC)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1955.0	Standard polar	33892256
Tibutol,3TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)NCCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2564.3	Semi standard non polar	33892256
Tibutol,3TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)NCCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2547.7	Standard non polar	33892256
Tibutol,3TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)NCCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2354.8	Standard polar	33892256
Tibutol,3TBDMS,isomer #2	CCC(CO)N(CCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.2	Semi standard non polar	33892256
Tibutol,3TBDMS,isomer #2	CCC(CO)N(CCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2557.4	Standard non polar	33892256
Tibutol,3TBDMS,isomer #2	CCC(CO)N(CCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2472.0	Standard polar	33892256
Tibutol,4TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(CCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.9	Semi standard non polar	33892256
Tibutol,4TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(CCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.5	Standard non polar	33892256
Tibutol,4TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(CCN(C(CC)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2424.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul0-5900000000-89e4dd363b62972788dd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibutol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tibutol 30V, Positive-QTOF	splash10-066r-7900000000-4d9a7920440715e49c98	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tibutol 15V, Positive-QTOF	splash10-014i-0900000000-938e19968858f1256814	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tibutol 45V, Positive-QTOF	splash10-0a4i-9000000000-363e544a646ef020ed5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tibutol 60V, Positive-QTOF	splash10-0a4i-9000000000-8faf68c69638f43a649a	2021-09-20	HMDB team, MONA	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

3164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3279

PDB ID

Not Available

ChEBI ID

94436

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 Tibutol (HMDB0259079)

MOL for HMDB0259079 (Tibutol)

3D MOL for HMDB0259079 (Tibutol)

3D SDF for HMDB0259079 (Tibutol)

3D-SDF for HMDB0259079 (Tibutol)

PDB for HMDB0259079 (Tibutol)

3D PDB for HMDB0259079 (Tibutol)

SMILES for HMDB0259079 (Tibutol)

INCHI for HMDB0259079 (Tibutol)

Structure for HMDB0259079 (Tibutol)

3D Structure for HMDB0259079 (Tibutol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra