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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:53:49 UTC

Update Date

2022-03-07 02:57:15 UTC

HMDB ID

HMDB0042026

Secondary Accession Numbers

HMDB42026

Metabolite Identification

Common Name

Tertatolol

Description

Tertatolol, also known as artex or prenalex, belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety. Based on a literature review a significant number of articles have been published on Tertatolol.

Structure

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

HMDB0042026
     RDKit          3D
Tertatolol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.5537   -0.9039   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2227    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.6620    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    1.2763   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.5212   -0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.3629    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.5348    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.7753   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.3079    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.2502    1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    0.5925    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    1.6895   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    2.4598   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    2.1405   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    1.0499   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.3079    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -1.1180    1.4350 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -1.7339    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381   -0.7323   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    0.6923   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -0.4360   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -0.7666   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -1.9744   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -0.5984    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.0544    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.7192    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.8467    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9561    1.5028   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    1.5906   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.4985   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.7081    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.0150    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.1894   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -2.0108   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -1.1445    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    0.6234    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    1.9737   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.3072   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.7523   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -2.6204   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -2.1579    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -0.9753   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -0.8300   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    1.3173   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    0.9063    0.9436 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
M  END

  Mrv0541 09131211532D          

 20 21  0  0  0  0            999 V2000
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042026

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3

> <INCHI_KEY>
HTWFXPCUFWKXOP-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2S

> <MOLECULAR_WEIGHT>
295.44

> <EXACT_MASS>
295.160599739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14782805445532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.8836921863333336

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0875242543638

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522955450302

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
85.73239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042026
     RDKit          3D
Tertatolol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.5537   -0.9039   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2227    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.6620    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    1.2763   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.5212   -0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.3629    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.5348    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.7753   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.3079    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.2502    1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    0.5925    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    1.6895   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    2.4598   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    2.1405   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    1.0499   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.3079    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -1.1180    1.4350 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -1.7339    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381   -0.7323   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    0.6923   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -0.4360   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -0.7666   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -1.9744   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -0.5984    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.0544    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.7192    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.8467    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9561    1.5028   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    1.5906   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.4985   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.7081    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.0150    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.1894   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -2.0108   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -1.1445    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    0.6234    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    1.9737   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.3072   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.7523   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -2.6204   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -2.1579    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -0.9753   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -0.8300   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    1.3173   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    0.9063    0.9436 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -9.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -6.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       6.668  -0.770   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    6    8                                                       
CONECT    5    7    9                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    4   14                                                       
CONECT    9    5   20                                                       
CONECT   10   13   17                                                       
CONECT   11   13   19                                                       
CONECT   12    6    7   15                                                  
CONECT   13   10   11   18                                                  
CONECT   14    8   15   19                                                  
CONECT   15   12   14   20                                                  
CONECT   16    1    2    3   17                                             
CONECT   17   10   16                                                       
CONECT   18   13                                                            
CONECT   19   11   14                                                       
CONECT   20    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0042026
HETATM    1  C1  UNL     1      -5.554  -0.904  -0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.644  -0.223   0.024  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.001  -0.662   1.402  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.883   1.276  -0.142  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.271  -0.521  -0.354  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.375  -0.363   0.778  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.952  -0.535   0.300  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.691  -1.775  -0.263  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.043  -0.308   1.461  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.301  -0.250   1.230  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.087   0.593   0.512  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.670   1.689  -0.205  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.603   2.460  -0.891  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.939   2.140  -0.863  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.391   1.050  -0.155  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.462   0.308   0.510  1.00  0.00           C  
HETATM   17  S1  UNL     1       4.081  -1.118   1.435  1.00  0.00           S  
HETATM   18  C14 UNL     1       5.511  -1.734   0.525  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.138  -0.732  -0.387  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.825   0.692  -0.096  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.565  -0.436  -0.877  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.136  -0.767  -1.996  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.550  -1.974  -0.757  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.097  -0.598   1.546  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.519  -0.054   2.199  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.716  -1.719   1.554  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.538   1.847   0.720  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.956   1.503  -0.302  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.282   1.591  -1.022  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.239  -1.499  -0.735  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.487   0.708   1.087  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.636  -1.015   1.613  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.770   0.189  -0.545  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.292  -2.011  -0.999  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.213  -1.144   2.211  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.354   0.623   2.028  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.628   1.974  -0.230  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.212   3.307  -1.436  1.00  0.00           H  
HETATM   39  H19 UNL     1       4.659   2.752  -1.406  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.173  -2.620  -0.082  1.00  0.00           H  
HETATM   41  H21 UNL     1       6.215  -2.158   1.276  1.00  0.00           H  
HETATM   42  H22 UNL     1       6.005  -0.975  -1.470  1.00  0.00           H  
HETATM   43  H23 UNL     1       7.255  -0.830  -0.225  1.00  0.00           H  
HETATM   44  H24 UNL     1       6.393   1.317  -0.817  1.00  0.00           H  
HETATM   45  H25 UNL     1       6.215   0.906   0.944  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    5
CONECT    3   24   25   26
CONECT    4   27   28   29
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   35   36
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16   20
CONECT   16   17
CONECT   17   18
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   44   45
END

HMDB0042026
     RDKit          3D
Tertatolol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.5537   -0.9039   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2227    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.6620    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    1.2763   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.5212   -0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.3629    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.5348    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.7753   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.3079    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.2502    1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    0.5925    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    1.6895   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    2.4598   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    2.1405   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    1.0499   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.3079    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -1.1180    1.4350 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -1.7339    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381   -0.7323   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    0.6923   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -0.4360   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -0.7666   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -1.9744   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -0.5984    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.0544    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.7192    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.8467    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9561    1.5028   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    1.5906   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.4985   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.7081    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.0150    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.1894   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -2.0108   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -1.1445    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    0.6234    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    1.9737   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.3072   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.7523   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -2.6204   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -2.1579    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049   -0.9753   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -0.8300   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    1.3173   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    0.9063    0.9436 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Artex	HMDB
Prenalex	HMDB
Artexal	HMDB
Tertatolol, (+-)-isomer	HMDB
Tertatolol hydrochloride	HMDB
Tertatolol hydrochloride, (+-)-isomer	HMDB

Chemical Formula

C₁₆H₂₅NO₂S

Average Molecular Weight

295.44

Monoisotopic Molecular Weight

295.160599739

IUPAC Name

1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol

Traditional Name

1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol

CAS Registry Number

83688-84-0

SMILES

CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2

InChI Identifier

InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3

InChI Key

HTWFXPCUFWKXOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiochromanes

Sub Class

Not Available

Direct Parent

Thiochromanes

Alternative Parents

Substituents

Thiochromane
1-benzothiopyran
Benzothiopyran
Aryl thioether
Alkyl aryl ether
Alkylarylthioether
Benzenoid
Thiopyran
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Secondary amine
Thioether
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042026)

Source

Exogenous

Exogenous (HMDB: HMDB0042026)

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
Water Solubility	0.022 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.88	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.73 m³·mol⁻¹	ChemAxon
Polarizability	34.15 Å³	ChemAxon
Number of Rings	2	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]+	168.377	31661259
DarkChem	[M-H]-	163.313	31661259
DeepCCS	[M+H]+	163.112	30932474
DeepCCS	[M-H]-	160.754	30932474
DeepCCS	[M-2H]-	193.856	30932474
DeepCCS	[M+Na]+	169.205	30932474
AllCCS	[M+H]+	169.3	32859911
AllCCS	[M+H-H2O]+	166.2	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	173.0	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	174.9	32859911
AllCCS	[M+HCOO]-	175.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tertatolol	CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2	2970.6	Standard polar	33892256
Tertatolol	CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2	2341.9	Standard non polar	33892256
Tertatolol	CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2	2343.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tertatolol,1TMS,isomer #1	CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C	2324.1	Semi standard non polar	33892256
Tertatolol,1TMS,isomer #2	CC(C)(C)N(CC(O)COC1=CC=CC2=C1SCCC2)[Si](C)(C)C	2487.6	Semi standard non polar	33892256
Tertatolol,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C)[Si](C)(C)C	2523.6	Semi standard non polar	33892256
Tertatolol,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C)[Si](C)(C)C	2403.3	Standard non polar	33892256
Tertatolol,1TBDMS,isomer #1	CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C(C)(C)C	2531.3	Semi standard non polar	33892256
Tertatolol,1TBDMS,isomer #2	CC(C)(C)N(CC(O)COC1=CC=CC2=C1SCCC2)[Si](C)(C)C(C)(C)C	2735.9	Semi standard non polar	33892256
Tertatolol,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2963.9	Semi standard non polar	33892256
Tertatolol,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2770.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tertatolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0awi-9540000000-7d57643b63964f828ea8	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tertatolol GC-MS (1 TMS) - 70eV, Positive	splash10-014r-9422000000-2d54026f400ec64bfd32	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tertatolol 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 10V, Positive-QTOF	splash10-0002-1390000000-ae3ce878838968f76839	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 20V, Positive-QTOF	splash10-0081-9680000000-d4fc4c84a0c48486ccbd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 40V, Positive-QTOF	splash10-0fka-9700000000-1a6cbc2f8a0c1f6f4396	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 10V, Negative-QTOF	splash10-00kf-1790000000-ff7edc1a100ffbc2f7ec	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 20V, Negative-QTOF	splash10-014i-1900000000-ca3efb4d8713dd4a6b42	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 40V, Negative-QTOF	splash10-014i-5900000000-d3257f3e809ce5024396	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 10V, Positive-QTOF	splash10-0002-0090000000-42d41198ef6249efc44c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 20V, Positive-QTOF	splash10-00dl-3690000000-c3a360481b1dd135ff35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 40V, Positive-QTOF	splash10-0a4i-9300000000-aad13b5e1a5e0354df9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 10V, Negative-QTOF	splash10-0006-0590000000-e11bd7c5a9eac941640d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 20V, Negative-QTOF	splash10-014i-0900000000-43ea56b037475a55bf9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tertatolol 40V, Negative-QTOF	splash10-0301-2900000000-386ccdd6eece048a5cb7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13775

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tertatolol

METLIN ID

Not Available

PubChem Compound

36920

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

Not Available

Showing metabocard for Tertatolol (HMDB0042026)

MOL for HMDB0042026 (Tertatolol)

3D MOL for HMDB0042026 (Tertatolol)

3D SDF for HMDB0042026 (Tertatolol)

3D-SDF for HMDB0042026 (Tertatolol)

PDB for HMDB0042026 (Tertatolol)

3D PDB for HMDB0042026 (Tertatolol)

SMILES for HMDB0042026 (Tertatolol)

INCHI for HMDB0042026 (Tertatolol)

Structure for HMDB0042026 (Tertatolol)

3D Structure for HMDB0042026 (Tertatolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra