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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:32:30 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040928

Secondary Accession Numbers

HMDB40928

Metabolite Identification

Common Name

2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran

Description

2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 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-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran.

Structure

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

HMDB0040928
     RDKit          3D
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran
 54 55  0  0  0  0  0  0  0  0999 V2000
   -8.7843    0.5634    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0047    1.8261    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    1.5384   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106    0.6217    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.3782   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -0.5426    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -0.7406   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -1.6614    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.9043   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.9280   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -2.8022   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.6854   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.1831   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    0.0290   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.6425   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    1.6282   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    2.2266   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    1.8424   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    2.4545   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    0.8621    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222    0.5216    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866   -0.4605    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    0.2840    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -1.2222   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312152D          

 24 25  0  0  0  0            999 V2000
   -7.5548    5.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    8.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9047    5.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0853    5.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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 23  2  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040928

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-18-13-14-19(24-18)12-10-17-11-15-20(22)21(16-17)23-2/h11,13-16,22H,3-10,12H2,1-2H3

> <INCHI_KEY>
LUISKKSBOJYGAL-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.85485983671536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-[2-(5-octylfuran-2-yl)ethyl]phenol

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
6.342206812666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.235554189355122

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2878667049849764

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
98.6649

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[2-(5-octylfuran-2-yl)ethyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040928
     RDKit          3D
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran
 54 55  0  0  0  0  0  0  0  0999 V2000
   -8.7843    0.5634    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0047    1.8261    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    1.5384   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  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     -14.102   9.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.573  14.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.769  10.272   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.435   9.502   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.101  10.272   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.768   9.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.434  10.272   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.100   9.502   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.767  10.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.162  10.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.599   9.467   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.536   9.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.272   7.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.765   7.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.131   9.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.320  12.120   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.694  10.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.433   9.502   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.995   8.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.757  11.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.852  12.281   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.289  11.196   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.478  13.688   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.026  10.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   18                                                       
CONECT   10   12   17                                                       
CONECT   11   15   17                                                       
CONECT   12   10   19                                                       
CONECT   13   14   18                                                       
CONECT   14   13   19                                                       
CONECT   15   11   20                                                       
CONECT   16   17   21                                                       
CONECT   17   10   11   16                                                  
CONECT   18    9   13   24                                                  
CONECT   19   12   14   24                                                  
CONECT   20   15   21   22                                                  
CONECT   21   16   20   23                                                  
CONECT   22   20                                                            
CONECT   23    2   21                                                       
CONECT   24   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0040928
HETATM    1  C1  UNL     1      -8.784   0.563   0.783  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.005   1.826   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.731   1.538  -0.217  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.811   0.622   0.558  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.549   0.378  -0.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.640  -0.543   0.559  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.390  -0.741  -0.305  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.459  -1.661   0.467  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.215  -1.904  -0.310  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.027  -2.928  -1.214  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.252  -2.802  -1.714  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.803  -1.685  -1.082  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.195  -1.183  -1.334  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.374   0.029  -0.452  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.712   0.643  -0.590  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.848   1.628  -1.561  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.092   2.227  -1.718  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.148   1.842  -0.928  1.00  0.00           C  
HETATM   19  O1  UNL     1       8.371   2.455  -1.107  1.00  0.00           O  
HETATM   20  C19 UNL     1       7.014   0.862   0.038  1.00  0.00           C  
HETATM   21  O2  UNL     1       8.122   0.522   0.803  1.00  0.00           O  
HETATM   22  C20 UNL     1       8.087  -0.460   1.807  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.778   0.284   0.178  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.897  -1.222  -0.288  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.874   0.736   0.703  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.510  -0.172  -0.002  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.478   0.116   1.750  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.631   2.463  -0.151  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.831   2.409   1.441  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.972   1.104  -1.206  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.213   2.522  -0.378  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.527   1.040   1.522  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.339  -0.358   0.634  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.796  -0.167  -1.173  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.064   1.308  -0.519  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.077  -1.549   0.679  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.342  -0.124   1.527  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.918   0.227  -0.527  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.710  -1.190  -1.260  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.226  -1.117   1.424  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.961  -2.591   0.767  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.733  -3.704  -1.502  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.748  -3.436  -2.451  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.276  -0.888  -2.402  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.928  -1.988  -1.063  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.154  -0.290   0.589  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.557   0.744  -0.722  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.036   1.946  -2.192  1.00  0.00           H  
HETATM   49  H25 UNL     1       6.224   2.997  -2.467  1.00  0.00           H  
HETATM   50  H26 UNL     1       9.181   2.214  -0.557  1.00  0.00           H  
HETATM   51  H27 UNL     1       7.381  -1.280   1.610  1.00  0.00           H  
HETATM   52  H28 UNL     1       9.131  -0.856   1.904  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.872   0.078   2.769  1.00  0.00           H  
HETATM   54  H30 UNL     1       5.636  -0.484   0.921  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   10   24
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   13   24
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   16   23
CONECT   16   17   48
CONECT   17   18   18   49
CONECT   18   19   20
CONECT   19   50
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   51   52   53
CONECT   23   54
END

HMDB0040928
     RDKit          3D
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran
 54 55  0  0  0  0  0  0  0  0999 V2000
   -8.7843    0.5634    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0047    1.8261    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    1.5384   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106    0.6217    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.3782   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -0.5426    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -0.7406   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -1.6614    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.9043   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.9280   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -2.8022   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.6854   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.1831   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    0.0290   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.6425   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    1.6282   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    2.2266   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    1.8424   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    2.4545   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    0.8621    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222    0.5216    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866   -0.4605    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    0.2840    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -1.2222   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8740    0.7362    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097   -0.1718   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4784    0.1157    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6306    2.4632   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8308    2.4095    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.1035   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    2.5224   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    1.0399    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -0.3576    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -0.1672   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.3079   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -1.5488    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -0.1242    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    0.2273   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.1899   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -1.1167    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -2.5915    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -3.7036   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -3.4362   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.8883   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -1.9880   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -0.2899    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.7436   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.9463   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    2.9972   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812    2.2144   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -1.2798    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314   -0.8559    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    0.0776    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.4840    0.9205 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 12 24  1  0
 24  9  1  0
 23 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.4611

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

2-methoxy-4-[2-(5-octylfuran-2-yl)ethyl]phenol

Traditional Name

2-methoxy-4-[2-(5-octylfuran-2-yl)ethyl]phenol

CAS Registry Number

143114-92-5

SMILES

CCCCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

InChI Identifier

InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-18-13-14-19(24-18)12-10-17-11-15-20(22)21(16-17)23-2/h11,13-16,22H,3-10,12H2,1-2H3

InChI Key

LUISKKSBOJYGAL-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0040928)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040928)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040928)

Source

Endogenous

Endogenous (HMDB: HMDB0040928)

Plant

Plant (HMDB: HMDB0040928)

Animal

Animal (HMDB: HMDB0040928)

Exogenous

Food

Food (HMDB: HMDB0040928)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0040928)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040928)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040928)

Lipid metabolism pathway (HMDB: HMDB0040928)

Biochemical process

Lipid transport (HMDB: HMDB0040928)

Role

Biological role

Energy source (HMDB: HMDB0040928)

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	0.0036 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	0.0035 g/L	ALOGPS
logP	6.61	ALOGPS
logP	6.34	ChemAxon
logS	-5	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	11	ChemAxon
Refractivity	98.66 m³·mol⁻¹	ChemAxon
Polarizability	40.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	183.989	31661259
DarkChem	[M-H]-	187.244	31661259
DeepCCS	[M+H]+	189.632	30932474
DeepCCS	[M-H]-	187.067	30932474
DeepCCS	[M-2H]-	220.921	30932474
DeepCCS	[M+Na]+	197.379	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran	CCCCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1	3869.2	Standard polar	33892256
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran	CCCCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1	2491.1	Standard non polar	33892256
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran	CCCCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1	2530.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran,1TMS,isomer #1	CCCCCCCCC1=CC=C(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O1	2652.4	Semi standard non polar	33892256
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran,1TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O1	2881.6	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-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9430000000-0983893c608a2cffed40	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran GC-MS (1 TMS) - 70eV, Positive	splash10-007c-9207000000-93dc81dce2981c1a9fa8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 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-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 10V, Positive-QTOF	splash10-001i-0119000000-e2ce7be2797567822381	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 20V, Positive-QTOF	splash10-001d-7944000000-e5fd53765cd0ebbedd7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 40V, Positive-QTOF	splash10-052o-9410000000-542a867650afaa8e3b11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 10V, Negative-QTOF	splash10-004i-0009000000-3553780cce19935c4f8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 20V, Negative-QTOF	splash10-004i-0549000000-d313cdae4051f7f76067	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 40V, Negative-QTOF	splash10-000g-5931000000-766a341055ee3d6a3f0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 10V, Positive-QTOF	splash10-001i-0209000000-2c58f400acb02060291f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 20V, Positive-QTOF	splash10-01q0-1948000000-b49942da1fa0fd222549	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 40V, Positive-QTOF	splash10-060r-9810000000-1c58ca2dbf4b4743618b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 10V, Negative-QTOF	splash10-004i-0009000000-3acdbd949ad93c49c37e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 20V, Negative-QTOF	splash10-004l-1906000000-383d1f93a7e58f7e2aa7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran 40V, Negative-QTOF	splash10-00dr-3962000000-4a24ee5eccabf6f4e216	2021-09-24	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

FDB020769

KNApSAcK ID

C00057061

Chemspider ID

30777521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15929155

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887811

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-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran (HMDB0040928)

MOL for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

3D MOL for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

3D SDF for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

3D-SDF for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

PDB for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

3D PDB for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

SMILES for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

INCHI for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

Structure for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

3D Structure for HMDB0040928 (2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra