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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:32:24 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040926

Secondary Accession Numbers

HMDB40926

Metabolite Identification

Common Name

2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan

Description

2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Based on a literature review a small amount of articles have been published on 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan.

Structure

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

HMDB0040926
     RDKit          3D
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2366    0.1922    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    1.5540    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    1.3611    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    0.5734    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.4651    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    1.3577    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.8911   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.2607   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -1.1842   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.0691   -2.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -1.2849   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.5686   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -2.7416    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.7006    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -1.8866    1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -0.4346    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.6515    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613    1.9802    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.2404   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.4742   -0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.3490    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937    0.3206    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -0.3692    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    2.2043    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.0443    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    2.3394   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.8336   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.0539    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.4536    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.2446    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    1.4133   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.0274   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -2.2541   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.0418   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -1.7496   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -3.3941   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -3.7392    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -2.8486    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    2.5703    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.1407   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    2.3334    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8041   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20  5  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
M  END


  Mrv0541 05061312152D          

 20 21  0  0  0  0            999 V2000
   -3.4624   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040926

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-3-4-5-14-9-10-15(20-14)8-6-13-7-11-16(18)17(12-13)19-2/h7,9-12,18H,3-6,8H2,1-2H3

> <INCHI_KEY>
VFYKGOGEJRZWKU-UHFFFAOYSA-N

> <FORMULA>
C17H22O3

> <MOLECULAR_WEIGHT>
274.3548

> <EXACT_MASS>
274.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.29046833399386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.563932152666667

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.235554198196224

> <JCHEM_PKA_STRONGEST_BASIC>
-2.287825915781407

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
80.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040926
     RDKit          3D
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2366    0.1922    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    1.5540    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    1.3611    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    0.5734    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.4651    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    1.3577    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.8911   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.2607   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -1.1842   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.0691   -2.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -1.2849   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.5686   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -2.7416    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.7006    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -1.8866    1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -0.4346    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.6515    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613    1.9802    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.2404   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.4742   -0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.3490    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937    0.3206    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -0.3692    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    2.2043    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.0443    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    2.3394   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.8336   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.0539    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.4536    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.2446    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    1.4133   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.0274   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -2.2541   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.0418   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -1.7496   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -3.3941   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -3.7392    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -2.8486    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    2.5703    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.1407   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    2.3334    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8041   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20  5  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.463  -3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.137  12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.090  -1.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.184  -0.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.811   0.659   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.469   6.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.136   8.895   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.136   5.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.366   1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.890   3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.136  10.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.803   8.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.469   8.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.906   1.905   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.136   4.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.469  11.205   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.803  10.435   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.469  12.745   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.137  11.205   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.381   3.370   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   14                                                       
CONECT    6    8   13                                                       
CONECT    7   11   13                                                       
CONECT    8    6   15                                                       
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11    7   16                                                       
CONECT   12   13   17                                                       
CONECT   13    6    7   12                                                  
CONECT   14    5    9   20                                                  
CONECT   15    8   10   20                                                  
CONECT   16   11   17   18                                                  
CONECT   17   12   16   19                                                  
CONECT   18   16                                                            
CONECT   19    2   17                                                       
CONECT   20   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0040926
HETATM    1  C1  UNL     1       6.237   0.192   1.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.611   1.554   0.782  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.249   1.361   0.174  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.324   0.573   1.066  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.015   0.465   0.328  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.976   1.358   0.416  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.045   0.891  -0.424  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.432  -0.261  -0.974  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.177  -1.184  -1.913  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.600  -1.069  -2.212  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.572  -1.285  -1.139  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.880  -2.569  -0.690  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.824  -2.742   0.267  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.522  -1.701   0.845  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.486  -1.887   1.824  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.229  -0.435   0.412  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.878   0.651   0.937  1.00  0.00           O  
HETATM   18  C16 UNL     1      -4.661   1.980   0.573  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.255  -0.240  -0.578  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.671  -0.474  -0.493  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.187  -0.349   0.060  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.294   0.321   1.315  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.662  -0.369   1.811  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.625   2.204   1.660  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.244   2.044   0.004  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.775   2.339  -0.041  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.373   0.834  -0.776  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.117   1.054   2.022  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.682  -0.454   1.242  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.940   2.245   1.008  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.969   1.413  -0.555  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.376  -1.027  -2.897  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.089  -2.254  -1.647  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.795  -0.042  -2.640  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.910  -1.750  -3.051  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.336  -3.394  -1.139  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.079  -3.739   0.631  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.673  -2.849   2.118  1.00  0.00           H  
HETATM   39  H19 UNL     1      -5.539   2.570   0.964  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.610   2.141  -0.532  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.730   2.333   1.086  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.108   0.804  -0.878  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6   20
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   20
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   12   19
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   15   38
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   39   40   41
CONECT   19   42
END

HMDB0040926
     RDKit          3D
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2366    0.1922    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    1.5540    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    1.3611    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    0.5734    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.4651    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    1.3577    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.8911   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.2607   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -1.1842   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.0691   -2.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -1.2849   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.5686   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -2.7416    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.7006    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -1.8866    1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -0.4346    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.6515    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613    1.9802    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.2404   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.4742   -0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.3490    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937    0.3206    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -0.3692    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    2.2043    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.0443    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    2.3394   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.8336   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.0539    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.4536    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.2446    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    1.4133   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.0274   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -2.2541   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.0418   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -1.7496   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -3.3941   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -3.7392    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -2.8486    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    2.5703    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.1407   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    2.3334    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.8041   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20  5  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[2-(5-Butyl-2-furanyl)ethyl]-2-methoxyphenol, 9ci	HMDB

Chemical Formula

C₁₇H₂₂O₃

Average Molecular Weight

274.3548

Monoisotopic Molecular Weight

274.15689457

IUPAC Name

4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol

Traditional Name

4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol

CAS Registry Number

143114-90-3

SMILES

CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

InChI Identifier

InChI=1S/C17H22O3/c1-3-4-5-14-9-10-15(20-14)8-6-13-7-11-16(18)17(12-13)19-2/h7,9-12,18H,3-6,8H2,1-2H3

InChI Key

VFYKGOGEJRZWKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0040926)

Cellular substructure

Membrane (HMDB: HMDB0040926)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040926)

Source

Endogenous

Endogenous (HMDB: HMDB0040926)

Plant

Plant (HMDB: HMDB0040926)

Animal

Animal (HMDB: HMDB0040926)

Exogenous

Food

Food (HMDB: HMDB0040926)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040926)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040926)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040926)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040926)

Nutrient

Nutrient (HMDB: HMDB0040926)

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	0.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	5.01	ALOGPS
logP	4.56	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.26 m³·mol⁻¹	ChemAxon
Polarizability	32.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.682	31661259
DarkChem	[M-H]-	169.194	31661259
DeepCCS	[M+H]+	170.87	30932474
DeepCCS	[M-H]-	168.498	30932474
DeepCCS	[M-2H]-	201.644	30932474
DeepCCS	[M+Na]+	177.452	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.0	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	173.2	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	172.6	32859911
AllCCS	[M+HCOO]-	173.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan	CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1	3391.1	Standard polar	33892256
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan	CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1	2108.3	Standard non polar	33892256
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan	CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1	2118.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan,1TMS,isomer #1	CCCCC1=CC=C(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O1	2248.9	Semi standard non polar	33892256
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan,1TBDMS,isomer #1	CCCCC1=CC=C(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O1	2492.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6950000000-5eef409ea5da092ef017	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan GC-MS (1 TMS) - 70eV, Positive	splash10-00a9-9548000000-bfd88e080c6fe8ef59a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Positive-QTOF	splash10-004i-0190000000-9526833e72c0f03e4314	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Positive-QTOF	splash10-002u-4960000000-a057fabd76539e16f8c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Positive-QTOF	splash10-000f-9500000000-612eb51921806c639104	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Negative-QTOF	splash10-00di-0090000000-5c44485d37c7446b51ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Negative-QTOF	splash10-00di-0390000000-9d9c04bcb767c4211ce2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Negative-QTOF	splash10-000l-7950000000-8adb5cc46db864bd2f11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Negative-QTOF	splash10-00di-0090000000-fb0b264565339d5df58a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Negative-QTOF	splash10-0609-1950000000-d8ecc8f49e99e0054e6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Negative-QTOF	splash10-0fkc-6910000000-cadaac72173a77e50069	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Positive-QTOF	splash10-004i-0590000000-5a6669bb31b6d064432b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Positive-QTOF	splash10-0a4r-2930000000-5f7af6b2c2565fe86c26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Positive-QTOF	splash10-00yi-8900000000-132ae7ea3d9d2ada818a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020767

KNApSAcK ID

C00055011

Chemspider ID

9175449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11000257

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887791

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan (HMDB0040926)

MOL for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

3D MOL for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

3D SDF for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

3D-SDF for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

PDB for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

3D PDB for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

SMILES for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

INCHI for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

Structure for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

3D Structure for HMDB0040926 (2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra