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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:21:24 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033609

Secondary Accession Numbers

HMDB33609

Metabolite Identification

Common Name

2-Pentadecylfuran

Description

2-Pentadecylfuran 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-Pentadecylfuran has been detected, but not quantified in, fruits. This could make 2-pentadecylfuran a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Pentadecylfuran.

Structure

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

HMDB0033609
     RDKit          3D
2-Pentadecylfuran
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.5595   -0.0884    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    0.8159    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142    1.8162    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.1695    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.3299   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -0.3895   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2990   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.1607   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -1.6586   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.8086   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.4721   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.2724   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.5993   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.3457    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    1.7280    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    0.5424    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    0.5703    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791   -0.7140    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -1.5072    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.7096    1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    0.4173    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695   -0.4589    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.0133    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.2087   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    1.3661    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    2.4441   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    2.4866    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.6509    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.9797   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    0.8814   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.5070   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.9669   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.3962   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.9952   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -0.7055    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -2.9573   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -2.8205    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -2.5820   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2103    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -1.3114   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.1972   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.1606   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.4221   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.2661    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    1.2404   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.3181   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.2273   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.6957    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.2568    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    2.3556    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.3744    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    1.4832    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -1.0791    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -2.5906    1.2335 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  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
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
M  END


  Mrv0541 05061307142D          

 20 20  0  0  0  0            999 V2000
    8.0906    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2353    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8939    3.4663    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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033609

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3

> <INCHI_KEY>
LSVQFJUSRLOULU-UHFFFAOYSA-N

> <FORMULA>
C19H34O

> <MOLECULAR_WEIGHT>
278.4727

> <EXACT_MASS>
278.26096571

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19042028736628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentadecylfuran

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
7.6149676993333335

> <ALOGPS_LOGS>
-5.15

> <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>
88.05810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentadecylfuran

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033609
     RDKit          3D
2-Pentadecylfuran
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.5595   -0.0884    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    0.8159    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142    1.8162    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.1695    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.3299   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -0.3895   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2990   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.1607   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -1.6586   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.8086   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.4721   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.2724   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.5993   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.3457    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    1.7280    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    0.5424    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    0.5703    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791   -0.7140    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -1.5072    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.7096    1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    0.4173    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695   -0.4589    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.0133    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.2087   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    1.3661    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    2.4441   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    2.4866    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.6509    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.9797   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    0.8814   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.5070   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.9669   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.3962   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.9952   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -0.7055    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -2.9573   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -2.8205    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -2.5820   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2103    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -1.3114   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.1972   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.1606   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.4221   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.2661    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    1.2404   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.3181   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.2273   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.6957    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.2568    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    2.3556    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.3744    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    1.4832    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -1.0791    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -2.5906    1.2335 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  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
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 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      15.102   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.436   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.770   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.103   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.437   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.771   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.104   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.438   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.772   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.105   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.439   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.773   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.107   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.440   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.545   7.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.774   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.514   8.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.775   6.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.108   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      35.269   6.470   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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15   17   18                                                       
CONECT   16   14   19                                                       
CONECT   17   15   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   20                                                  
CONECT   20   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0033609
HETATM    1  C1  UNL     1      -6.560  -0.088   1.625  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.709   0.816   0.438  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.614   1.816   0.304  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.244   1.169   0.155  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.281   0.330  -1.063  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.967  -0.390  -1.399  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.615  -1.299  -0.301  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.432  -2.161  -0.378  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.063  -1.659  -0.460  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.366  -0.809  -1.592  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.870  -0.472  -1.516  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.192   0.272  -0.271  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.686   0.599  -0.245  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.932   1.346   1.032  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.366   1.728   1.175  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.242   0.542   1.221  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.640   0.570   1.315  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.079  -0.714   1.331  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.953  -1.507   1.247  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.929  -0.710   1.187  1.00  0.00           O  
HETATM   21  H1  UNL     1      -6.146   0.417   2.510  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.569  -0.459   1.901  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.977  -1.013   1.355  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.865   0.209  -0.472  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.677   1.366   0.581  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.829   2.444  -0.585  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.573   2.487   1.174  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.941   0.651   1.059  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.484   1.980  -0.014  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.653   0.881  -1.940  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.016  -0.507  -0.905  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.239  -0.967  -2.346  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.266   0.396  -1.673  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.511  -1.995  -0.163  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.648  -0.706   0.659  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.551  -2.957  -1.181  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.472  -2.821   0.566  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.614  -2.582  -0.502  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.272  -1.210   0.537  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.212  -1.311  -2.542  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.110   0.197  -1.498  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.086   0.161  -2.387  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.426  -1.422  -1.628  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.999  -0.266   0.663  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.665   1.240  -0.291  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.285  -0.318  -0.331  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.940   1.227  -1.125  1.00  0.00           H  
HETATM   48  H28 UNL     1       3.629   0.696   1.891  1.00  0.00           H  
HETATM   49  H29 UNL     1       3.293   2.257   1.116  1.00  0.00           H  
HETATM   50  H30 UNL     1       5.467   2.356   2.097  1.00  0.00           H  
HETATM   51  H31 UNL     1       5.637   2.374   0.293  1.00  0.00           H  
HETATM   52  H32 UNL     1       8.224   1.483   1.363  1.00  0.00           H  
HETATM   53  H33 UNL     1       9.098  -1.079   1.396  1.00  0.00           H  
HETATM   54  H34 UNL     1       6.912  -2.591   1.234  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   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   20
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   54
END

HMDB0033609
     RDKit          3D
2-Pentadecylfuran
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.5595   -0.0884    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    0.8159    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142    1.8162    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.1695    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.3299   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -0.3895   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2990   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.1607   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -1.6586   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.8086   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.4721   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.2724   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.5993   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.3457    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    1.7280    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    0.5424    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    0.5703    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791   -0.7140    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -1.5072    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.7096    1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    0.4173    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695   -0.4589    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.0133    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.2087   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    1.3661    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    2.4441   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    2.4866    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.6509    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.9797   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    0.8814   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.5070   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.9669   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.3962   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.9952   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -0.7055    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -2.9573   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -2.8205    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -2.5820   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.2103    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -1.3114   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.1972   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.1606   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.4221   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.2661    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    1.2404   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.3181   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.2273   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.6957    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.2568    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    2.3556    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.3744    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    1.4832    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -1.0791    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -2.5906    1.2335 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  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
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Pentadecyl)-furan	HMDB

Chemical Formula

C₁₉H₃₄O

Average Molecular Weight

278.4727

Monoisotopic Molecular Weight

278.26096571

IUPAC Name

2-pentadecylfuran

Traditional Name

2-pentadecylfuran

CAS Registry Number

59958-20-2

SMILES

CCCCCCCCCCCCCCCC1=CC=CO1

InChI Identifier

InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3

InChI Key

LSVQFJUSRLOULU-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

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033609)

Cellular substructure

Membrane (HMDB: HMDB0033609)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033609)

Source

Exogenous

Food

Food (HMDB: HMDB0033609)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033609)

Not Available

Nutrient (HMDB: HMDB0033609)

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	0.00051 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	0.002 g/L	ALOGPS
logP	8.76	ALOGPS
logP	7.61	ChemAxon
logS	-5.2	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	14	ChemAxon
Refractivity	88.06 m³·mol⁻¹	ChemAxon
Polarizability	38.19 Å³	ChemAxon
Number of Rings	1	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]+	172.732	31661259
DarkChem	[M-H]-	174.664	31661259
DeepCCS	[M+H]+	176.91	30932474
DeepCCS	[M-H]-	173.053	30932474
DeepCCS	[M-2H]-	210.019	30932474
DeepCCS	[M+Na]+	185.867	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	182.5	32859911
AllCCS	[M+Na]+	183.4	32859911
AllCCS	[M-H]-	181.9	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Pentadecylfuran	CCCCCCCCCCCCCCCC1=CC=CO1	2331.5	Standard polar	33892256
2-Pentadecylfuran	CCCCCCCCCCCCCCCC1=CC=CO1	2012.9	Standard non polar	33892256
2-Pentadecylfuran	CCCCCCCCCCCCCCCC1=CC=CO1	2009.8	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-Pentadecylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-008j-9720000000-3704b4a961b5de988588	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pentadecylfuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pentadecylfuran 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-Pentadecylfuran 10V, Positive-QTOF	splash10-004i-0190000000-a28a346481c25010e43d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 20V, Positive-QTOF	splash10-002b-7950000000-982e46f3794026438597	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 40V, Positive-QTOF	splash10-052f-9700000000-87230fcc3b2efd941799	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 10V, Negative-QTOF	splash10-004i-0090000000-a909dcebc8f82304eac3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 20V, Negative-QTOF	splash10-004i-2090000000-6a3b82cef15ad480be8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 40V, Negative-QTOF	splash10-0f6t-9360000000-a4d262a80a2cd8032d0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 10V, Negative-QTOF	splash10-004i-0090000000-cb51b30b9720dbb961f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 20V, Negative-QTOF	splash10-004i-1090000000-a46f7c3ab1c239c7793c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 40V, Negative-QTOF	splash10-00lr-9230000000-91e15d2956b8c38cd6d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 10V, Positive-QTOF	splash10-004i-3090000000-56f2be5c57edd19cfe0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 20V, Positive-QTOF	splash10-056r-9240000000-edccabc20c60a7dfb982	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecylfuran 40V, Positive-QTOF	splash10-052f-9000000000-958e40ef91cfd80e89d2	2021-09-23	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

FDB011697

KNApSAcK ID

C00057463

Chemspider ID

157688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181250

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Pentadecylfuran (HMDB0033609)

MOL for HMDB0033609 (2-Pentadecylfuran)

3D MOL for HMDB0033609 (2-Pentadecylfuran)

3D SDF for HMDB0033609 (2-Pentadecylfuran)

3D-SDF for HMDB0033609 (2-Pentadecylfuran)

PDB for HMDB0033609 (2-Pentadecylfuran)

3D PDB for HMDB0033609 (2-Pentadecylfuran)

SMILES for HMDB0033609 (2-Pentadecylfuran)

INCHI for HMDB0033609 (2-Pentadecylfuran)

Structure for HMDB0033609 (2-Pentadecylfuran)

3D Structure for HMDB0033609 (2-Pentadecylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra