NP-MRD: Showing NP-Card for 2-heptylfuran (NP0012953)

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Record Information

Version

2.0

Created at

2021-01-05 22:28:36 UTC

Updated at

2021-08-19 23:59:50 UTC

NP-MRD ID

NP0012953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-heptylfuran

Provided By

NPAtlas

Description

2-Heptylfuran, also known as fema 3401, 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-Heptylfuran 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. 2-heptylfuran is found in Cichorium endivia and Hypoxylon investiens. 2-heptylfuran was first documented in 1992 (PMID: 1574441). Based on a literature review a small amount of articles have been published on 2-Heptylfuran (PMID: 24934680) (PMID: 28304114) (PMID: 25045602).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119323D          

 30 30  0  0  0  0            999 V2000
    3.8929    0.9860    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.0519    1.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.7891    0.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1389    0.2099   -0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1205   -0.4596   -1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -1.4930   -0.5205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5313   -1.0166    0.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4968    0.0485    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.1311   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.1306   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.0055   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.3483    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.5496   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    1.3866    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.8497    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.4514    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.7497    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.5237    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.2459   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.9197   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.7773    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3164   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -0.9674   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -2.3656   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.8917   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.7396    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.8856    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.0913   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    1.3379   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    3.0843   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.8929    0.9860    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.0519    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.7891    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    0.2099   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.4596   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.4930   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.0166    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.0485    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.1311   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.1306   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.0055   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.3483    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.5496   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    1.3866    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.8497    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.4514    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.7497    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.5237    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.2459   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.9197   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.7773    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3164   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -0.9674   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -2.3656   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.8917   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.7396    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.8856    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.0913   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    1.3379   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    3.0843   -0.1950 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END


  Mrv1652306242119323D          

 30 30  0  0  0  0            999 V2000
    3.8929    0.9860    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.0519    1.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.7891    0.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1389    0.2099   -0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1205   -0.4596   -1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -1.4930   -0.5205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5313   -1.0166    0.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4968    0.0485    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.1311   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.1306   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.0055   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.3483    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.5496   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    1.3866    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.8497    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.4514    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.7497    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.5237    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.2459   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.9197   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.7773    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3164   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -0.9674   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -2.3656   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.8917   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.7396    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.8856    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.0913   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    1.3379   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    3.0843   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(O1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3

> <INCHI_KEY>
BHTUFJXTYNLISA-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.17604187086547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptylfuran

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.058418379333332

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.808407749530458

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
51.250099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptylfuran

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.8929    0.9860    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.0519    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.7891    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    0.2099   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.4596   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.4930   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.0166    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.0485    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.1311   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.1306   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.0055   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.3483    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.5496   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    1.3866    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.8497    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.4514    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.7497    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.5237    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.2459   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.9197   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.7773    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3164   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -0.9674   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -2.3656   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.8917   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.7396    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.8856    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.0913   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    1.3379   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    3.0843   -0.1950 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.893   0.986   0.333  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.124  -0.052   1.106  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.127  -0.789   0.245  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.139   0.210  -0.326  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.121  -0.460  -1.192  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.715  -1.493  -0.521  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.531  -1.017   0.636  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.497   0.049   0.254  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.811  -0.131  -0.184  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.358   1.131  -0.433  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.335   2.006  -0.128  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.275   1.348   0.265  0.00  0.00           O+0
HETATM   13  H   UNK     0       4.437   0.550  -0.530  0.00  0.00           H+0
HETATM   14  H   UNK     0       4.672   1.387   1.032  0.00  0.00           H+0
HETATM   15  H   UNK     0       3.290   1.850   0.023  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.600   0.451   1.934  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.859  -0.750   1.549  0.00  0.00           H+0
HETATM   18  H   UNK     0       1.615  -1.524   0.896  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.656  -1.246  -0.610  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.743   0.920  -0.929  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.726   0.777   0.516  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.506   0.316  -1.679  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.668  -0.967  -2.015  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.121  -2.366  -0.179  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.423  -1.892  -1.281  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.934  -0.740   1.527  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.147  -1.886   0.967  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.288  -1.091  -0.298  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.357   1.338  -0.783  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.373   3.084  -0.195  0.00  0.00           H+0
CONECT    1    2   13   14   15                                             
CONECT    2    1    3   16   17                                             
CONECT    3    2    4   18   19                                             
CONECT    4    3    5   20   21                                             
CONECT    5    4    6   22   23                                             
CONECT    6    5    7   24   25                                             
CONECT    7    6    8   26   27                                             
CONECT    8    7    9   12                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11    8                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

RDKit          3D

30 30  0  0  0  0  0  0  0  0999 V2000
    3.8929    0.9860    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.0519    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.7891    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    0.2099   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.4596   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.4930   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.0166    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.0485    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.1311   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.1306   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.0055   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.3483    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.5496   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    1.3866    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.8497    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.4514    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.7497    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.5237    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -1.2459   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.9197   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.7773    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3164   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -0.9674   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -2.3656   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.8917   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.7396    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.8856    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.0913   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    1.3379   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    3.0843   -0.1950 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Heptyl-furan	ChEBI
2-N-Heptylfuran	ChEBI
FEMA 3401	ChEBI

Chemical Formula

C₁₁H₁₈O

Average Mass

166.2600 Da

Monoisotopic Mass

166.13577 Da

IUPAC Name

2-heptylfuran

Traditional Name

2-heptylfuran

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=CC=CO1

InChI Identifier

InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3

InChI Key

BHTUFJXTYNLISA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cichorium endivia	LOTUS Database	35616633
Hypoxylon investiens	NPAtlas	24934680
Solanum lycopersicum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Solanum tuberosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	209.00 to 210.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.56 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.848 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	4.99	ALOGPS
logP	4.06	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-2.8	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	6	ChemAxon
Refractivity	51.25 m³·mol⁻¹	ChemAxon
Polarizability	21.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001654

HMDB ID

HMDB0036190

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015044

KNApSAcK ID

Not Available

Chemspider ID

18466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19603

PDB ID

Not Available

ChEBI ID

167091

Good Scents ID

rw1036071

References

General References

Chang CW, Chang HS, Cheng MJ, Liu TW, Hsieh SY, Yuan GF, Chen IS: Inhibitory effects of constituents of an endophytic fungus Hypoxylon investiens on nitric oxide and interleukin-6 production in RAW264.7 macrophages. Chem Biodivers. 2014 Jun;11(6):949-61. doi: 10.1002/cbdv.201300364. [PubMed:24934680 ]
Wen Z, Suzol SH, Peng J, Liang Y, Snoeck R, Andrei G, Liekens S, Wnuk SF: Antiviral and Cytostatic Evaluation of 5-(1-Halo-2-sulfonylvinyl)- and 5-(2-Furyl)uracil Nucleosides. Arch Pharm (Weinheim). 2017 Apr;350(3-4). doi: 10.1002/ardp.201700023. Epub 2017 Mar 17. [PubMed:28304114 ]
Hung R, Lee S, Rodriguez-Saona C, Bennett JW: Common gas phase molecules from fungi affect seed germination and plant health in Arabidopsis thaliana. AMB Express. 2014 Jul 15;4:53. doi: 10.1186/s13568-014-0053-8. eCollection 2014. [PubMed:25045602 ]
Lam LK, Zheng BL: Inhibitory effects of 2-n-heptylfuran and 2-n-butylthiophene on benzo[a]pyrene-induced lung and forestomach tumorigenesis in A/J mice. Nutr Cancer. 1992;17(1):19-26. doi: 10.1080/01635589209514169. [PubMed:1574441 ]

Showing NP-Card for 2-heptylfuran (NP0012953)

MOL for NP0012953 (2-heptylfuran)

3D MOL for NP0012953 (2-heptylfuran)

3D SDF for NP0012953 (2-heptylfuran)

3D-SDF for NP0012953 (2-heptylfuran)

PDB for NP0012953 (2-heptylfuran)

3D PDB for NP0012953 (2-heptylfuran)

SMILES for NP0012953 (2-heptylfuran)

INCHI for NP0012953 (2-heptylfuran)

Structure for NP0012953 (2-heptylfuran)

3D Structure for NP0012953 (2-heptylfuran)