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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:02:34 UTC

Update Date

2021-09-26 22:58:58 UTC

HMDB ID

HMDB0248613

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arotinolol

Description

5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide belongs to the class of organic compounds known as thiophene carboxamides. Thiophene carboxamides are compounds containing a thiophene ring which bears a carboxamide. Based on a literature review very few articles have been published on 5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arotinolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arotinolol 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

HMDB0248613
     RDKit          3D
Arotinolol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.1444    1.0297    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283    0.1926    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -0.6917    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -0.6564   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    1.1128    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    0.6777   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.3214    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.5896   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2144    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.6686    0.6663 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    1.1830   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.7920   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.4778   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    0.0387   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -0.3214   -1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -0.6794   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -0.6547   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203   -0.9980    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.9336    1.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226   -1.3522   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789   -0.1318    0.4094 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.5724   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    1.1126   -2.2466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    1.1222    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    2.0782    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    0.6304    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.1342    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -1.7068    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -0.8824    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.5191   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723   -0.0120   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -1.0485   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    1.7072    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.5876   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.2744   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2796    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.5234   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5703    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.3963    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -0.3104   -3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -0.9901   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -1.0671    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -0.7407    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    0.3474   -3.5285 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 13 22  2  0
 22 23  1  0
 23 11  1  0
 21 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
M  END

  Mrv1652309031704412D          

 23 24  0  0  0  0            999 V2000
   -4.2499    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    0.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    0.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.7727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248613

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)

> <INCHI_KEY>
BHIAIPWSVYSKJS-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O2S3

> <MOLECULAR_WEIGHT>
371.53

> <EXACT_MASS>
371.07959045

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6619943006738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.537345047666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.488364616267905

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.514851801894501

> <JCHEM_PKA_STRONGEST_BASIC>
9.83525221582378

> <JCHEM_POLAR_SURFACE_AREA>
88.24000000000001

> <JCHEM_REFRACTIVITY>
96.71090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arotinolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248613
     RDKit          3D
Arotinolol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.1444    1.0297    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283    0.1926    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -0.6917    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -0.6564   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    1.1128    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    0.6777   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.3214    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.5896   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2144    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.6686    0.6663 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    1.1830   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.7920   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.4778   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    0.0387   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -0.3214   -1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -0.6794   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -0.6547   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203   -0.9980    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.9336    1.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226   -1.3522   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789   -0.1318    0.4094 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.5724   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    1.1126   -2.2466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    1.1222    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    2.0782    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    0.6304    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.1342    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -1.7068    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -0.8824    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.5191   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723   -0.0120   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -1.0485   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    1.7072    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.5876   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.2744   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2796    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.5234   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5703    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.3963    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -0.3104   -3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -0.9901   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -1.0671    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -0.7407    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    0.3474   -3.5285 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 13 22  2  0
 22 23  1  0
 23 11  1  0
 21 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 03-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-17         0                                  
HETATM    1  C   UNK     0      -7.933   0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -9.267   0.002   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -7.933   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.599   0.002   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -5.323   0.946   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -6.156  -1.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.104   0.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.605  -1.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.564   0.002   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.345  -0.942   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.067   1.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.069   0.002   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -0.512   1.442   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       1.265  -0.770   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       2.599   0.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.932  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.266   0.002   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.932  -2.310   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.599  -0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.933   0.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.267  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.933   1.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.267   0.770   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8    9                                                  
CONECT    8    6    7                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13   14                                                  
CONECT   13   11   12                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0248613
HETATM    1  C1  UNL     1      -6.144   1.030   1.123  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.928   0.193   0.702  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.615  -0.692   1.877  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.399  -0.656  -0.458  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.907   1.113   0.354  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.877   0.678  -0.508  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.910  -0.321   0.016  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.994  -0.590  -1.023  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.079   0.214   1.165  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.123   1.669   0.666  1.00  0.00           S  
HETATM   11  C8  UNL     1       1.127   1.183  -0.546  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.364   0.792  -0.315  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.138   0.478  -1.307  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.545   0.039  -1.068  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.481  -0.321  -1.992  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.690  -0.679  -1.545  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.889  -0.655  -0.192  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.120  -0.998   0.546  1.00  0.00           C  
HETATM   19  N3  UNL     1       8.182  -0.934   1.948  1.00  0.00           N  
HETATM   20  O2  UNL     1       9.123  -1.352  -0.102  1.00  0.00           O  
HETATM   21  S2  UNL     1       5.379  -0.132   0.409  1.00  0.00           S  
HETATM   22  C15 UNL     1       2.613   0.572  -2.571  1.00  0.00           C  
HETATM   23  S3  UNL     1       1.023   1.113  -2.247  1.00  0.00           S  
HETATM   24  H1  UNL     1      -6.873   1.122   0.303  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.831   2.078   1.385  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.633   0.630   2.011  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.948  -0.134   2.555  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.266  -1.707   1.609  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.558  -0.882   2.477  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.770  -1.519  -0.676  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.572  -0.012  -1.354  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.408  -1.048  -0.168  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.639   1.707   1.142  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.275   1.588  -0.812  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.315   0.274  -1.447  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.329  -1.280   0.310  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.492  -0.523  -1.896  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.339  -0.570   1.439  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.675   0.396   2.079  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.230  -0.310  -3.077  1.00  0.00           H  
HETATM   41  H18 UNL     1       7.525  -0.990  -2.222  1.00  0.00           H  
HETATM   42  H19 UNL     1       9.054  -1.067   2.472  1.00  0.00           H  
HETATM   43  H20 UNL     1       7.294  -0.741   2.468  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.123   0.347  -3.528  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    5
CONECT    3   27   28   29
CONECT    4   30   31   32
CONECT    5    6   33
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37
CONECT    9   10   38   39
CONECT   10   11
CONECT   11   12   12   23
CONECT   12   13
CONECT   13   14   22   22
CONECT   14   15   15   21
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   21
CONECT   18   19   20   20
CONECT   19   42   43
CONECT   22   23   44
END

HMDB0248613
     RDKit          3D
Arotinolol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.1444    1.0297    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283    0.1926    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -0.6917    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -0.6564   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    1.1128    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    0.6777   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.3214    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.5896   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2144    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.6686    0.6663 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    1.1830   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.7920   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.4778   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    0.0387   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -0.3214   -1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -0.6794   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -0.6547   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203   -0.9980    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -0.9336    1.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226   -1.3522   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789   -0.1318    0.4094 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.5724   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    1.1126   -2.2466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    1.1222    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    2.0782    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    0.6304    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.1342    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -1.7068    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -0.8824    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.5191   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723   -0.0120   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -1.0485   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    1.7072    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.5876   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.2744   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2796    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.5234   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5703    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.3963    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -0.3104   -3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -0.9901   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -1.0671    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -0.7407    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    0.3474   -3.5285 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 13 22  2  0
 22 23  1  0
 23 11  1  0
 21 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulphanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide	Generator
Arotinolol HCL	ChEMBL
Arotinolol, (+-)-isomer	MeSH
2-(3'-Tert-butylamino-2'-hydroxypropylthio)-4-(5'-carbamoyl-2'-thienyl)thiazole hydrochloride	MeSH
Arotinolol hydrochloride	MeSH

Chemical Formula

C₁₅H₂₁N₃O₂S₃

Average Molecular Weight

371.53

Monoisotopic Molecular Weight

371.07959045

IUPAC Name

5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide

Traditional Name

arotinolol

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O

InChI Identifier

InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)

InChI Key

BHIAIPWSVYSKJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiophene carboxamides. Thiophene carboxamides are compounds containing a thiophene ring which bears a carboxamide.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

Thiophene carboxylic acids and derivatives

Direct Parent

Thiophene carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Aryl thioether
Thiophene carboxamide
2,4-disubstituted 1,3-thiazole
Alkylarylthioether
2,5-disubstituted thiophene
Azole
Heteroaromatic compound
Thiazole
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Sulfenyl compound
Secondary amine
Thioether
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organosulfur compound
Alcohol
Amine
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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 (HMDB: HMDB0248613)

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	2.38	ALOGPS
logP	2.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.24 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.71 m³·mol⁻¹	ChemAxon
Polarizability	40.66 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
DeepCCS	[M+H]+	176.134	30932474
DeepCCS	[M-H]-	173.776	30932474
DeepCCS	[M-2H]-	207.197	30932474
DeepCCS	[M+Na]+	182.425	30932474
AllCCS	[M+H]+	180.7	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	182.9	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	183.3	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arotinolol	CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O	4044.5	Standard polar	33892256
Arotinolol	CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O	3162.9	Standard non polar	33892256
Arotinolol	CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O	3318.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arotinolol,2TMS,isomer #1	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C	3276.2	Semi standard non polar	33892256
Arotinolol,2TMS,isomer #1	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C	3368.3	Standard non polar	33892256
Arotinolol,2TMS,isomer #1	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C	3821.4	Standard polar	33892256
Arotinolol,2TMS,isomer #2	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(N)=O)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3445.2	Semi standard non polar	33892256
Arotinolol,2TMS,isomer #2	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(N)=O)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3355.4	Standard non polar	33892256
Arotinolol,2TMS,isomer #2	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(N)=O)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	4250.1	Standard polar	33892256
Arotinolol,2TMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)[Si](C)(C)C	3429.9	Semi standard non polar	33892256
Arotinolol,2TMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)[Si](C)(C)C	3480.5	Standard non polar	33892256
Arotinolol,2TMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)[Si](C)(C)C	4020.2	Standard polar	33892256
Arotinolol,2TMS,isomer #4	CC(C)(C)NCC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1	3304.5	Semi standard non polar	33892256
Arotinolol,2TMS,isomer #4	CC(C)(C)NCC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1	3378.8	Standard non polar	33892256
Arotinolol,2TMS,isomer #4	CC(C)(C)NCC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1	3949.8	Standard polar	33892256
Arotinolol,3TMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3463.0	Semi standard non polar	33892256
Arotinolol,3TMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3511.4	Standard non polar	33892256
Arotinolol,3TMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3660.1	Standard polar	33892256
Arotinolol,3TMS,isomer #2	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C	3251.1	Semi standard non polar	33892256
Arotinolol,3TMS,isomer #2	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C	3425.0	Standard non polar	33892256
Arotinolol,3TMS,isomer #2	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C	3551.5	Standard polar	33892256
Arotinolol,3TMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)[Si](C)(C)C	3448.9	Semi standard non polar	33892256
Arotinolol,3TMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)[Si](C)(C)C	3571.6	Standard non polar	33892256
Arotinolol,3TMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)[Si](C)(C)C	3737.3	Standard polar	33892256
Arotinolol,4TMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3509.9	Semi standard non polar	33892256
Arotinolol,4TMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3562.7	Standard non polar	33892256
Arotinolol,4TMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=CS1)O[Si](C)(C)C)[Si](C)(C)C	3432.0	Standard polar	33892256
Arotinolol,2TBDMS,isomer #1	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C	3623.1	Semi standard non polar	33892256
Arotinolol,2TBDMS,isomer #1	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C	3855.7	Standard non polar	33892256
Arotinolol,2TBDMS,isomer #1	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C	3875.8	Standard polar	33892256
Arotinolol,2TBDMS,isomer #2	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(N)=O)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3894.6	Semi standard non polar	33892256
Arotinolol,2TBDMS,isomer #2	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(N)=O)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3829.9	Standard non polar	33892256
Arotinolol,2TBDMS,isomer #2	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(N)=O)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4214.6	Standard polar	33892256
Arotinolol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)[Si](C)(C)C(C)(C)C	3858.6	Semi standard non polar	33892256
Arotinolol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)[Si](C)(C)C(C)(C)C	3936.5	Standard non polar	33892256
Arotinolol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)[Si](C)(C)C(C)(C)C	4033.8	Standard polar	33892256
Arotinolol,2TBDMS,isomer #4	CC(C)(C)NCC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1	3717.7	Semi standard non polar	33892256
Arotinolol,2TBDMS,isomer #4	CC(C)(C)NCC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1	3833.7	Standard non polar	33892256
Arotinolol,2TBDMS,isomer #4	CC(C)(C)NCC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1	3958.2	Standard polar	33892256
Arotinolol,3TBDMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4014.3	Semi standard non polar	33892256
Arotinolol,3TBDMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4168.6	Standard non polar	33892256
Arotinolol,3TBDMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3826.6	Standard polar	33892256
Arotinolol,3TBDMS,isomer #2	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C	3794.9	Semi standard non polar	33892256
Arotinolol,3TBDMS,isomer #2	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C	4084.5	Standard non polar	33892256
Arotinolol,3TBDMS,isomer #2	CC(C)(C)NCC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C	3721.3	Standard polar	33892256
Arotinolol,3TBDMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)[Si](C)(C)C(C)(C)C	4042.0	Semi standard non polar	33892256
Arotinolol,3TBDMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)[Si](C)(C)C(C)(C)C	4178.1	Standard non polar	33892256
Arotinolol,3TBDMS,isomer #3	CC(C)(C)N(CC(O)CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)[Si](C)(C)C(C)(C)C	3858.6	Standard polar	33892256
Arotinolol,4TBDMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4193.8	Semi standard non polar	33892256
Arotinolol,4TBDMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4372.1	Standard non polar	33892256
Arotinolol,4TBDMS,isomer #1	CC(C)(C)N(CC(CSC1=NC(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=CS1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac9-9022000000-cd1515e4fe63b85c28f2	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arotinolol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Arotinolol 10V, Positive-QTOF	splash10-0a4i-0519000000-c4cafa9d5bbb3891dc4c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 20V, Positive-QTOF	splash10-0bta-1469000000-68a30ed03f887e3abec3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 40V, Positive-QTOF	splash10-001l-5930000000-a7a69373c5a7306a31dd	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 10V, Negative-QTOF	splash10-0fkc-2279000000-78731d2dda61b31d72f5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 20V, Negative-QTOF	splash10-0006-2982000000-0d6b656d18f92eac418e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 40V, Negative-QTOF	splash10-0036-5900000000-33543e7c918ccff3e249	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 10V, Positive-QTOF	splash10-00di-0009000000-38bbbcacfc3f616f60a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 20V, Positive-QTOF	splash10-014i-1049000000-9ae501c2386749e55987	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 40V, Positive-QTOF	splash10-0a4i-6790000000-eaf0e50c8951826dd3f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 10V, Negative-QTOF	splash10-00di-0009000000-9e6ea295ea35ff551fa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 20V, Negative-QTOF	splash10-0006-0494000000-40ba44b655a713e5d5e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arotinolol 40V, Negative-QTOF	splash10-0axs-3941000000-ea990ea59182764c66eb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Arotinolol (HMDB0248613)

MOL for HMDB0248613 (Arotinolol)

3D MOL for HMDB0248613 (Arotinolol)

3D SDF for HMDB0248613 (Arotinolol)

3D-SDF for HMDB0248613 (Arotinolol)

PDB for HMDB0248613 (Arotinolol)

3D PDB for HMDB0248613 (Arotinolol)

SMILES for HMDB0248613 (Arotinolol)

INCHI for HMDB0248613 (Arotinolol)

Structure for HMDB0248613 (Arotinolol)

3D Structure for HMDB0248613 (Arotinolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra