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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:23:40 UTC

Update Date

2021-09-26 22:59:29 UTC

HMDB ID

HMDB0248930

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Befunolol

Description

Befunolol, also known as BFE 60 or bentos, belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Befunolol is a drug which is used in the management of open angle glaucoma. pmid: 12480285 . . Based on a literature review very few articles have been published on Befunolol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Befunolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Befunolol 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

HMDB0248930
     RDKit          3D
Befunolol
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.6594    1.5743   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    1.7239   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    2.8509   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.6062   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.6640   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.4132    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -2.7294    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -3.1716    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.2921    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.9833    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -0.0905    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.0042    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -0.9193    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -0.5677   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.5309    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.8857    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    1.2753    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.9783    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    0.8266   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.5367    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    0.6603   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    2.0737   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    0.4988   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    2.0524   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -1.0853   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -3.4070    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -4.1907    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.6707    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.0405    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2675    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -1.9657    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.3721   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -1.1465   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.8188    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3772    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    2.4106   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    0.1346    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101    1.9106    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    0.7615    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    1.3432   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.2739   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988    1.1468   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  2  0
 20 21  1  0
 21  4  1  0
 20  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
M  END


  Mrv1652306031607012D          

 21 22  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.9230    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248930

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3

> <INCHI_KEY>
ZPQPDBIHYCBNIG-UHFFFAOYSA-N

> <FORMULA>
C16H21NO4

> <MOLECULAR_WEIGHT>
291.347

> <EXACT_MASS>
291.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01096847938432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1-benzofuran-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.2309912156666667

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.580672055212787

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918017317398515

> <JCHEM_PKA_STRONGEST_BASIC>
9.566244451801689

> <JCHEM_POLAR_SURFACE_AREA>
71.7

> <JCHEM_REFRACTIVITY>
79.49690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bentos

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248930
     RDKit          3D
Befunolol
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.6594    1.5743   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    1.7239   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    2.8509   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.6062   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.6640   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.4132    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -2.7294    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -3.1716    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.2921    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.9833    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -0.0905    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.0042    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -0.9193    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -0.5677   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.5309    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.8857    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    1.2753    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.9783    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    0.8266   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.5367    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    0.6603   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    2.0737   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    0.4988   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    2.0524   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -1.0853   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -3.4070    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -4.1907    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.6707    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.0405    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2675    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -1.9657    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.3721   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -1.1465   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.8188    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3772    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    2.4106   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    0.1346    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101    1.9106    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    0.7615    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    1.3432   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.2739   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988    1.1468   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  2  0
 20 21  1  0
 21  4  1  0
 20  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.163   0.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.479   3.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.623   0.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.853   2.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -5.853  -0.485   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.321   2.344   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   12                                                       
CONECT    6    4   14                                                       
CONECT    7   12   15                                                       
CONECT    8   13   17                                                       
CONECT    9   13   20                                                       
CONECT   10    1    2   17                                                  
CONECT   11    3   15   18                                                  
CONECT   12    5    7   16                                                  
CONECT   13    8    9   19                                                  
CONECT   14    6   16   20                                                  
CONECT   15    7   11   21                                                  
CONECT   16   12   14   21                                                  
CONECT   17    8   10                                                       
CONECT   18   11                                                            
CONECT   19   13                                                            
CONECT   20    9   14                                                       
CONECT   21   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0248930
HETATM    1  C1  UNL     1       6.659   1.574  -1.581  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.242   1.724  -1.178  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.698   2.851  -1.314  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.448   0.606  -0.628  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.917  -0.664  -0.389  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.848  -1.413   0.125  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.708  -2.729   0.542  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.481  -3.172   1.005  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.420  -2.292   1.044  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.557  -0.983   0.631  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.562  -0.090   0.647  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.760   0.004   0.961  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.636  -0.919   0.115  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.323  -0.568  -1.224  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.094  -0.531   0.315  1.00  0.00           C  
HETATM   16  N1  UNL     1      -3.313   0.886   0.133  1.00  0.00           N  
HETATM   17  C13 UNL     1      -4.695   1.275   0.002  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.570   0.978   1.173  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.338   0.827  -1.264  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.812  -0.537   0.158  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.175   0.660  -0.288  1.00  0.00           O  
HETATM   22  H1  UNL     1       7.379   2.074  -0.898  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.960   0.499  -1.635  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.845   2.052  -2.583  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.894  -1.085  -0.537  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.538  -3.407   0.507  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.313  -4.191   1.347  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.454  -2.671   1.425  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.147   1.040   0.837  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.920  -0.267   2.050  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.523  -1.966   0.339  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.676   0.372  -1.320  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.719  -1.147  -0.350  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.363  -0.819   1.345  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.016   1.377   1.048  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.645   2.411  -0.091  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.224   0.135   1.811  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.710   1.911   1.788  1.00  0.00           H  
HETATM   39  H18 UNL     1      -6.608   0.761   0.771  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.884   1.343  -2.162  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.348  -0.274  -1.425  1.00  0.00           H  
HETATM   42  H21 UNL     1      -6.399   1.147  -1.251  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4
CONECT    4    5    5   21
CONECT    5    6   25
CONECT    6    7    7   20
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   20   20
CONECT   11   12
CONECT   12   13   29   30
CONECT   13   14   15   31
CONECT   14   32
CONECT   15   16   33   34
CONECT   16   17   35
CONECT   17   18   19   36
CONECT   18   37   38   39
CONECT   19   40   41   42
CONECT   20   21
END

HMDB0248930
     RDKit          3D
Befunolol
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.6594    1.5743   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    1.7239   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    2.8509   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.6062   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.6640   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.4132    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -2.7294    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -3.1716    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.2921    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.9833    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -0.0905    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.0042    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -0.9193    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -0.5677   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.5309    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.8857    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    1.2753    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.9783    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    0.8266   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.5367    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    0.6603   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    2.0737   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    0.4988   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    2.0524   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -1.0853   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -3.4070    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -4.1907    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.6707    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.0405    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2675    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -1.9657    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.3721   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -1.1465   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.8188    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3772    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    2.4106   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    0.1346    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101    1.9106    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    0.7615    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    1.3432   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.2739   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988    1.1468   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  2  0
 20 21  1  0
 21  4  1  0
 20  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Acetyl-7-(2-hydroxy-3-isopropylamino)propoxybenzofuran	MeSH
BFE 60	MeSH
Bentos	MeSH
Glauconex	MeSH
Befunolol hydrochloride	MeSH
Befunolol HCL	ChEMBL

Chemical Formula

C₁₆H₂₁NO₄

Average Molecular Weight

291.347

Monoisotopic Molecular Weight

291.14705816

IUPAC Name

1-(7-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1-benzofuran-2-yl)ethan-1-one

Traditional Name

bentos

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O

InChI Identifier

InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3

InChI Key

ZPQPDBIHYCBNIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
1,2-aminoalcohol
Ketone
Secondary alcohol
Secondary amine
Ether
Secondary aliphatic amine
Oxacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.71	ALOGPS
logP	1.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.5 m³·mol⁻¹	ChemAxon
Polarizability	32.01 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]+	168.314	30932474
DeepCCS	[M-H]-	165.956	30932474
DeepCCS	[M-2H]-	198.841	30932474
DeepCCS	[M+Na]+	174.407	30932474
AllCCS	[M+H]+	169.7	32859911
AllCCS	[M+H-H2O]+	166.4	32859911
AllCCS	[M+NH4]+	172.7	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	173.0	32859911
AllCCS	[M+Na-2H]-	173.3	32859911
AllCCS	[M+HCOO]-	173.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Befunolol	CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O	3201.3	Standard polar	33892256
Befunolol	CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O	2383.2	Standard non polar	33892256
Befunolol	CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O	2395.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Befunolol,2TMS,isomer #1	CC(=O)C1=CC2=CC=CC(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2O1	2598.2	Semi standard non polar	33892256
Befunolol,2TMS,isomer #1	CC(=O)C1=CC2=CC=CC(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2O1	2632.2	Standard non polar	33892256
Befunolol,2TMS,isomer #1	CC(=O)C1=CC2=CC=CC(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2O1	2936.0	Standard polar	33892256
Befunolol,2TBDMS,isomer #1	CC(=O)C1=CC2=CC=CC(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2O1	3073.9	Semi standard non polar	33892256
Befunolol,2TBDMS,isomer #1	CC(=O)C1=CC2=CC=CC(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2O1	3040.6	Standard non polar	33892256
Befunolol,2TBDMS,isomer #1	CC(=O)C1=CC2=CC=CC(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2O1	3105.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Befunolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fu-9830000000-9a87a1489789d6caedb2	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Befunolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Befunolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Befunolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Befunolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Befunolol GC-MS (TBDMS_1_2) - 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 - Befunolol 10V, Positive-QTOF	splash10-006x-1190000000-8c21a08d9943514ab7b1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 20V, Positive-QTOF	splash10-00di-6390000000-2f6bd8bccd0f81a83ecd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 40V, Positive-QTOF	splash10-05fr-9310000000-912d3ebfae3323f8dcad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 10V, Negative-QTOF	splash10-002f-1590000000-9a70e260a071f778c0f5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 20V, Negative-QTOF	splash10-0059-1910000000-33cdfbda73cca4fcb85f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 40V, Negative-QTOF	splash10-057i-2900000000-ef25bca3d515a65e7da6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 10V, Negative-QTOF	splash10-004m-0930000000-51e731f05359996956bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 20V, Negative-QTOF	splash10-001i-2900000000-77dc280d59d468f09b6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 40V, Negative-QTOF	splash10-0a4i-9300000000-346d914d052f93c6df7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 10V, Positive-QTOF	splash10-0006-0090000000-eaea5215798690b0e290	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 20V, Positive-QTOF	splash10-00dj-9240000000-d66289e60e8b65e790fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Befunolol 40V, Positive-QTOF	splash10-0ab9-9210000000-e8b7e0f2d031a4fe3aca	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

DB09013

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Befunolol

METLIN ID

Not Available

PubChem Compound

2309

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 Befunolol (HMDB0248930)

MOL for HMDB0248930 (Befunolol)

3D MOL for HMDB0248930 (Befunolol)

3D SDF for HMDB0248930 (Befunolol)

3D-SDF for HMDB0248930 (Befunolol)

PDB for HMDB0248930 (Befunolol)

3D PDB for HMDB0248930 (Befunolol)

SMILES for HMDB0248930 (Befunolol)

INCHI for HMDB0248930 (Befunolol)

Structure for HMDB0248930 (Befunolol)

3D Structure for HMDB0248930 (Befunolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra