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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:25:55 UTC

Update Date

2021-09-26 22:51:53 UTC

HMDB ID

HMDB0244261

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1'-Hydroxybufuralol

Description

1'-Hydroxybufuralol 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. Based on a literature review a significant number of articles have been published on 1'-Hydroxybufuralol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1'-hydroxybufuralol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1'-Hydroxybufuralol 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

HMDB0244261
     RDKit          3D
1'-Hydroxybufuralol
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.9694    0.6668    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.9902   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.6264   -1.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.1837    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.4496    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.5403    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -2.3323    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.0581    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.5348    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    0.8254    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    1.8624   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    2.9537    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.3201    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    0.2157   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -0.3866   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.0058    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.6179   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.4831   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.0828   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.0066    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    0.3414   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -0.0934    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    1.6104    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.7462    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    1.7587   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -1.6942    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -3.5434    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.1741    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.1142    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.2538   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    3.0975    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    2.1379    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1254    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.5954   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.7525    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.2018    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -1.5820    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    1.3228   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    1.1809    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    0.0654   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -1.9641   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -1.0614   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -2.2485   -1.0628 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 20  4  1  0
 20  8  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
M  END

  Mrv1652309102123262D          

 20 21  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244261

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3

> <INCHI_KEY>
GTYMTYBCXVOBBB-UHFFFAOYSA-N

> <FORMULA>
C16H23NO3

> <MOLECULAR_WEIGHT>
277.364

> <EXACT_MASS>
277.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.777272994048396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethan-1-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6835691330000002

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.715416157841979

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.00614709805885

> <JCHEM_PKA_STRONGEST_BASIC>
9.209885299711951

> <JCHEM_POLAR_SURFACE_AREA>
65.63000000000001

> <JCHEM_REFRACTIVITY>
79.02740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244261
     RDKit          3D
1'-Hydroxybufuralol
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.9694    0.6668    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.9902   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.6264   -1.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.1837    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.4496    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.5403    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -2.3323    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.0581    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.5348    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    0.8254    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    1.8624   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    2.9537    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.3201    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    0.2157   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -0.3866   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.0058    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.6179   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.4831   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.0828   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.0066    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    0.3414   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -0.0934    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    1.6104    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.7462    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    1.7587   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -1.6942    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -3.5434    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.1741    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.1142    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.2538   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    3.0975    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    2.1379    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1254    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.5954   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.7525    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.2018    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -1.5820    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    1.3228   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    1.1809    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    0.0654   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -1.9641   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -1.0614   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -2.2485   -1.0628 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 20  4  1  0
 20  8  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.433  -0.564   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.973  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.537  -1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.869  -2.667   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.107   2.104   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   12                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0244261
HETATM    1  C1  UNL     1       5.969   0.667   0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.504   0.990  -0.144  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.271   1.626  -1.369  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.619  -0.184   0.011  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.124  -1.450   0.121  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.257  -2.540   0.262  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.903  -2.332   0.289  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.384  -1.058   0.178  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.098  -0.535   0.171  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.226   0.825   0.028  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.865   1.862  -0.037  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.509   2.954   0.798  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.183   1.320   0.390  1.00  0.00           C  
HETATM   14  N1  UNL     1      -2.579   0.216  -0.453  1.00  0.00           N  
HETATM   15  C12 UNL     1      -3.824  -0.387  -0.094  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.803  -1.006   1.282  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.957   0.618  -0.192  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.118  -1.483  -1.116  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.508   1.083  -0.044  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.231   0.007   0.040  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.382   0.341  -0.954  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.171  -0.093   0.794  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.538   1.610   0.283  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.269   1.746   0.658  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.128   1.759  -1.883  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.172  -1.694   0.106  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.660  -3.543   0.350  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.219  -3.174   0.399  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.804  -1.114   0.264  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.852   2.254  -1.067  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.465   3.097   0.654  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.939   2.138   0.176  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.266   1.125   1.456  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.715   0.595  -1.439  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.980  -1.753   1.308  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.699  -0.202   2.035  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.744  -1.582   1.412  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.704   1.323  -1.000  1.00  0.00           H  
HETATM   39  H19 UNL     1      -5.091   1.181   0.755  1.00  0.00           H  
HETATM   40  H20 UNL     1      -5.860   0.065  -0.487  1.00  0.00           H  
HETATM   41  H21 UNL     1      -5.071  -1.964  -0.790  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.221  -1.061  -2.124  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.316  -2.248  -1.063  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25
CONECT    4    5    5   20
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9   20   20
CONECT    9   10   10   29
CONECT   10   11   19
CONECT   11   12   13   30
CONECT   12   31
CONECT   13   14   32   33
CONECT   14   15   34
CONECT   15   16   17   18
CONECT   16   35   36   37
CONECT   17   38   39   40
CONECT   18   41   42   43
CONECT   19   20
END

HMDB0244261
     RDKit          3D
1'-Hydroxybufuralol
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.9694    0.6668    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.9902   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.6264   -1.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.1837    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.4496    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.5403    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -2.3323    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.0581    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.5348    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    0.8254    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    1.8624   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    2.9537    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.3201    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    0.2157   -0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -0.3866   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.0058    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.6179   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.4831   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.0828   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.0066    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    0.3414   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -0.0934    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    1.6104    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.7462    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    1.7587   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -1.6942    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -3.5434    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.1741    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.1142    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.2538   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    3.0975    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    2.1379    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1254    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.5954   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.7525    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.2018    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -1.5820    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    1.3228   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    1.1809    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    0.0654   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -1.9641   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -1.0614   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -2.2485   -1.0628 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 20  4  1  0
 20  8  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ro 03-7410, (+)-isomer	HMDB
Ro 03-7410, (+-)-isomer	HMDB
Ro 03-7410, (-)-isomer	HMDB

Chemical Formula

C₁₆H₂₃NO₃

Average Molecular Weight

277.364

Monoisotopic Molecular Weight

277.167793605

IUPAC Name

2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethan-1-ol

Traditional Name

2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol

CAS Registry Number

Not Available

SMILES

CC(O)C1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C

InChI Identifier

InChI=1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3

InChI Key

GTYMTYBCXVOBBB-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
Aralkylamine
Benzenoid
Furan
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Aromatic alcohol
Amine
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.06	ALOGPS
logP	1.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	65.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	31.78 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]+	166.171	30932474
DeepCCS	[M-H]-	163.813	30932474
DeepCCS	[M-2H]-	196.699	30932474
DeepCCS	[M+Na]+	172.264	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	170.8	32859911
AllCCS	[M+Na]+	171.6	32859911
AllCCS	[M-H]-	168.4	32859911
AllCCS	[M+Na-2H]-	168.7	32859911
AllCCS	[M+HCOO]-	169.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1'-Hydroxybufuralol	CC(O)C1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C	3101.4	Standard polar	33892256
1'-Hydroxybufuralol	CC(O)C1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C	2018.4	Standard non polar	33892256
1'-Hydroxybufuralol	CC(O)C1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C	2188.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1'-Hydroxybufuralol,3TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2	2403.2	Semi standard non polar	33892256
1'-Hydroxybufuralol,3TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2	2454.1	Standard non polar	33892256
1'-Hydroxybufuralol,3TMS,isomer #1	CC(O[Si](C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=C2	2472.1	Standard polar	33892256
1'-Hydroxybufuralol,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2	3060.5	Semi standard non polar	33892256
1'-Hydroxybufuralol,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2	3017.5	Standard non polar	33892256
1'-Hydroxybufuralol,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OC(C(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2	2770.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (Non-derivatized) - 70eV, Positive	splash10-022l-9680000000-37a18337b6e3ff2eb110	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxybufuralol GC-MS (TBDMS_2_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 - 1'-Hydroxybufuralol 10V, Positive-QTOF	splash10-0umi-0090000000-1f528d04ce20428f6018	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 20V, Positive-QTOF	splash10-0udi-0090000000-0bc13d1f34eeceda2477	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 40V, Positive-QTOF	splash10-0a4i-9300000000-455479428865a087e604	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 10V, Negative-QTOF	splash10-004i-0090000000-de147f2780225dc3629a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 20V, Negative-QTOF	splash10-02tc-1930000000-be821df4bd254295163f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxybufuralol 40V, Negative-QTOF	splash10-00kf-1900000000-b17d361358fc9c57b32f	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

142955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162836

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 1'-Hydroxybufuralol (HMDB0244261)

MOL for HMDB0244261 (1'-Hydroxybufuralol)

3D MOL for HMDB0244261 (1'-Hydroxybufuralol)

3D SDF for HMDB0244261 (1'-Hydroxybufuralol)

3D-SDF for HMDB0244261 (1'-Hydroxybufuralol)

PDB for HMDB0244261 (1'-Hydroxybufuralol)

3D PDB for HMDB0244261 (1'-Hydroxybufuralol)

SMILES for HMDB0244261 (1'-Hydroxybufuralol)

INCHI for HMDB0244261 (1'-Hydroxybufuralol)

Structure for HMDB0244261 (1'-Hydroxybufuralol)

3D Structure for HMDB0244261 (1'-Hydroxybufuralol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra