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Showing NP-Card for 2-hexylfuran (NP0212673)

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Record Information
Version2.0
Created at2022-09-05 11:24:28 UTC
Updated at2022-09-05 11:24:28 UTC
NP-MRD IDNP0212673
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hexylfuran
Description2-Hexylfuran 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-Hexylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Hexylfuran has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and nuts. 2-hexylfuran is found in Tricholoma matsutake and Trigonella foenum-graecum. This could make 2-hexylfuran a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0212673 (2-hexylfuran)


  Mrv0541 05061311252D          

 11 11  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for NP0212673 (2-hexylfuran)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.1750    0.0556    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.1174   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    0.2115   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.0201   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    0.3264   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -0.5787    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.1982    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -0.7396   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.1223   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.7746    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    0.6862    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.6002    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -0.2237    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    1.1126    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.0989   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.6573   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    1.2729    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -0.4759    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9942   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.7297   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.3900   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.1876   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.3056    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -1.6341   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -1.5114   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035   -0.2649   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    1.4404    1.5183 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0212673 (2-hexylfuran)


  Mrv0541 05061311252D          

 11 11  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

> <INCHI_KEY>
XBLCAKKYMZVLPU-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.066924577601515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hexylfuran

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.613849714333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6386206394254343

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
46.6491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0212673 (2-hexylfuran)

Download
PDB for NP0212673 (2-hexylfuran)
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       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.531   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.359   1.136   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    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    7    8   11                                                  
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0212673 (2-hexylfuran)
Download
SMILES for NP0212673 (2-hexylfuran)
CCCCCCC1=CC=CO1
Download
INCHI for NP0212673 (2-hexylfuran)
InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
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View in JSmol
Synonyms
ValueSource
2-Hexyl-furanHMDB
2-N-HexylfuranHMDB
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name2-hexylfuran
Traditional Name2-hexylfuran
CAS Registry NumberNot Available
SMILES
CCCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
InChI KeyXBLCAKKYMZVLPU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tricholoma matsutakeLOTUS Database
Trigonella foenum-graecumLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.61ALOGPS
logP3.61ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability19.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039816  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019467  
KNApSAcK IDNot Available
Chemspider ID69820  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77408  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]