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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:32 UTC

Update Date

2023-02-21 17:21:45 UTC

HMDB ID

HMDB0032215

Secondary Accession Numbers

HMDB32215

Metabolite Identification

Common Name

2-Decylfuran

Description

2-Decylfuran, also known as fema 4090, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Decylfuran is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2-Decylfuran.

Structure

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

HMDB0032215
     RDKit          3D
2-Decylfuran
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.9909    1.3987   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    0.7842    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.6297    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.6815   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.1282    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.0817   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -1.3268   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -1.3756   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.5702   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -0.7067   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.1114   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.8305    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    1.4140    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    1.0251    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    0.2552   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.2200   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    2.5041   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    1.0804   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7668    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.4304    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.0208    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.2991   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.4631   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7674   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.1932    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.2092    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.5432   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.7171    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.7201    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.0109   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.4703   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -1.0814   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    0.4894   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.9159    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -0.3175   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -1.7517   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.9220    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    2.0586    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189    1.3319    0.5447 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
M  END


  Mrv0541 05061306242D          

 15 15  0  0  0  0            999 V2000
    6.3301    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032215

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14/h10,12-13H,2-9,11H2,1H3

> <INCHI_KEY>
PIBKIYYQPWSUDP-UHFFFAOYSA-N

> <FORMULA>
C14H24O

> <MOLECULAR_WEIGHT>
208.3398

> <EXACT_MASS>
208.18271539

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.516655539379684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-decylfuran

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
5.392124374333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63862064474792

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.05309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-decylfuran

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032215
     RDKit          3D
2-Decylfuran
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.9909    1.3987   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    0.7842    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.6297    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.6815   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.1282    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.0817   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -1.3268   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -1.3756   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.5702   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -0.7067   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.1114   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.8305    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    1.4140    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    1.0251    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    0.2552   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.2200   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    2.5041   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    1.0804   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7668    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.4304    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.0208    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.2991   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.4631   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7674   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.1932    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.2092    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.5432   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.7171    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.7201    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.0109   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.4703   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -1.0814   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    0.4894   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.9159    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -0.3175   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -1.7517   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.9220    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    2.0586    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189    1.3319    0.5447 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  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      11.816   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.150   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.483   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.817   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.151   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.484   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.818   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.152   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.485   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.590   4.817   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.819   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.560   5.961   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.820   3.483   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.153   5.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.314   3.803   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10   12   13                                                       
CONECT   11    9   14                                                       
CONECT   12   10   14                                                       
CONECT   13   10   15                                                       
CONECT   14   11   12   15                                                  
CONECT   15   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0032215
HETATM    1  C1  UNL     1       4.991   1.399  -0.993  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.884   0.784   0.373  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.349  -0.630   0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.965  -0.681  -0.293  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.973   0.128   0.466  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.583   0.082  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.063  -1.327  -0.231  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.287  -1.376  -0.874  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.280  -0.570  -0.117  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.620  -0.707  -0.832  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.617   0.111  -0.059  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.333   0.831   1.072  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.513   1.414   1.441  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.455   1.025   0.523  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.873   0.255  -0.343  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.101   1.220  -1.624  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.105   2.504  -0.841  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.895   1.080  -1.548  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.905   0.767   0.806  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.274   1.430   1.000  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.273  -1.021   1.351  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.995  -1.299  -0.265  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.952  -0.463  -1.371  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.667  -1.767  -0.194  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.867  -0.193   1.523  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.244   1.209   0.513  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.625   0.543  -1.184  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.115   0.717   0.412  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.072  -1.720   0.814  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.780  -2.011  -0.758  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.574  -2.470  -0.901  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.236  -1.081  -1.948  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.970   0.489  -0.087  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.439  -0.916   0.922  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.588  -0.318  -1.860  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.956  -1.752  -0.858  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.369   0.922   1.577  1.00  0.00           H  
HETATM   38  H23 UNL     1      -5.678   2.059   2.292  1.00  0.00           H  
HETATM   39  H24 UNL     1      -7.519   1.332   0.545  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   15
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
END

HMDB0032215
     RDKit          3D
2-Decylfuran
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.9909    1.3987   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    0.7842    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.6297    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.6815   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.1282    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.0817   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -1.3268   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -1.3756   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.5702   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -0.7067   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.1114   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.8305    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    1.4140    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    1.0251    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    0.2552   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.2200   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    2.5041   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    1.0804   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7668    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.4304    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.0208    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.2991   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.4631   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7674   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.1932    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.2092    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.5432   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.7171    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.7201    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.0109   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.4703   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -1.0814   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    0.4894   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.9159    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -0.3175   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -1.7517   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.9220    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    2.0586    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189    1.3319    0.5447 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Decyl-furan	ChEBI
2-N-Decylfuran	ChEBI
FEMA 4090	ChEBI

Chemical Formula

C₁₄H₂₄O

Average Molecular Weight

208.3398

Monoisotopic Molecular Weight

208.18271539

IUPAC Name

2-decylfuran

Traditional Name

2-decylfuran

CAS Registry Number

83469-85-6

SMILES

CCCCCCCCCCC1=CC=CO1

InChI Identifier

InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14/h10,12-13H,2-9,11H2,1H3

InChI Key

PIBKIYYQPWSUDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032215)
Cell membrane (HMDB: HMDB0032215)

Source

Endogenous

Endogenous (HMDB: HMDB0032215)

Exogenous

Food

Food (HMDB: HMDB0032215)

Exogenous (HMDB: HMDB0032215)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	29.00 to 32.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	264.00 to 266.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.16 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.620 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0063 g/L	ALOGPS
logP	6.19	ALOGPS
logP	5.39	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	65.05 m³·mol⁻¹	ChemAxon
Polarizability	27.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.479	31661259
DarkChem	[M-H]-	149.974	31661259
DeepCCS	[M+H]+	159.578	30932474
DeepCCS	[M-H]-	155.748	30932474
DeepCCS	[M-2H]-	193.474	30932474
DeepCCS	[M+Na]+	168.937	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	158.9	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	162.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.24 minutes	32390414
Predicted by Siyang on May 30, 2022	22.7186 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2530.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	805.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	296.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	511.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	492.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	936.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1008.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	197.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2075.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	634.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1884.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	754.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	562.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	741.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	657.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Decylfuran	CCCCCCCCCCC1=CC=CO1	1757.9	Standard polar	33892256
2-Decylfuran	CCCCCCCCCCC1=CC=CO1	1500.4	Standard non polar	33892256
2-Decylfuran	CCCCCCCCCCC1=CC=CO1	1496.8	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-Decylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-9300000000-e197c72d46110371bc70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decylfuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Decylfuran 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-Decylfuran 10V, Positive-QTOF	splash10-0a4i-0190000000-9ecc4a7acb0ec85727a1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Positive-QTOF	splash10-0a6r-9840000000-8c78e66bd86a329c303e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Positive-QTOF	splash10-052f-9100000000-c4b2503a36854f5fd04a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 10V, Negative-QTOF	splash10-0a4i-0090000000-3844dafbf49b89b4f4f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Negative-QTOF	splash10-0a4i-2190000000-000393979f348b1599ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Negative-QTOF	splash10-0fb9-9400000000-627d2e7922cdac794ff2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 10V, Negative-QTOF	splash10-0a4i-0090000000-1152d7b3ea8c84313b69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Negative-QTOF	splash10-0a4i-1190000000-fa39a6f07a01e1b57754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Negative-QTOF	splash10-0159-9100000000-c503ddd44586089d8ab6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 10V, Positive-QTOF	splash10-0aor-9010000000-98a2af40ba6c6e41ea3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Positive-QTOF	splash10-0aou-9000000000-fc64b97a7695e7af1f28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Positive-QTOF	splash10-052f-9000000000-914abac4855960e52611	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB009273

KNApSAcK ID

Not Available

Chemspider ID

21105875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12762300

PDB ID

Not Available

ChEBI ID

168892

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1583231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2-Decylfuran (HMDB0032215)

MOL for HMDB0032215 (2-Decylfuran)

3D MOL for HMDB0032215 (2-Decylfuran)

3D SDF for HMDB0032215 (2-Decylfuran)

3D-SDF for HMDB0032215 (2-Decylfuran)

PDB for HMDB0032215 (2-Decylfuran)

3D PDB for HMDB0032215 (2-Decylfuran)

SMILES for HMDB0032215 (2-Decylfuran)

INCHI for HMDB0032215 (2-Decylfuran)

Structure for HMDB0032215 (2-Decylfuran)

3D Structure for HMDB0032215 (2-Decylfuran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra