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Showing metabocard for 2-Propylfuran (HMDB0040277)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:40 UTC
Update Date2023-02-21 17:28:06 UTC
HMDB IDHMDB0040277
Secondary Accession Numbers
  • HMDB40277
Metabolite Identification
Common Name2-Propylfuran
Description2-Propylfuran 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-Propylfuran has been detected, but not quantified in, a few different foods, such as fruits, nuts, and pulses. This could make 2-propylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Propylfuran.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040277 (2-Propylfuran)

  Mrv0541 05061311432D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040277 (2-Propylfuran)

HMDB0040277
     RDKit          3D
2-Propylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.9444    0.8323   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.6259   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -1.1586    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.4871    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.6174    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.8798    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -0.0918   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.8651   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.0378   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    1.0643    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    1.4939   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.8601   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.1713   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.1390    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.2543    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2335    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.6939    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -0.1996   -1.1568 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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3D SDF for HMDB0040277 (2-Propylfuran)

  Mrv0541 05061311432D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040277

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

> <INCHI_KEY>
CPLJMYOQYRCCBY-UHFFFAOYSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.862342868904287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylfuran

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.280143719333333

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.637450582728217

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
32.8461

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan, 2-propyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040277 (2-Propylfuran)

HMDB0040277
     RDKit          3D
2-Propylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.9444    0.8323   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.6259   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -1.1586    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.4871    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.6174    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.8798    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -0.0918   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.8651   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.0378   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    1.0643    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    1.4939   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.8601   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -1.1713   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.1390    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.2543    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2335    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.6939    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -0.1996   -1.1568 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0040277 (2-Propylfuran)

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      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    3    8                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0040277 (2-Propylfuran)

COMPND    HMDB0040277
HETATM    1  C1  UNL     1      -1.944   0.832  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.677  -0.626  -0.393  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.580  -1.159   0.495  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.708  -0.487   0.285  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.159   0.617   0.930  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.420   0.880   0.398  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.658  -0.092  -0.546  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.624  -0.865  -0.571  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.979   1.038  -0.566  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.996   1.064   0.908  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.269   1.494  -0.730  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.493  -0.860  -1.439  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.615  -1.171  -0.092  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.850  -1.139   1.562  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.485  -2.254   0.235  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.720   1.233   1.700  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.061   1.694   0.690  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.537  -0.200  -1.157  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    8
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
END
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SMILES for HMDB0040277 (2-Propylfuran)

CCCC1=CC=CO1
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INCHI for HMDB0040277 (2-Propylfuran)

InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-N-PROPYL furanHMDB
2-N-PropylfuranHMDB
2-Propyl-furanHMDB
Chemical FormulaC7H10O
Average Molecular Weight110.1537
Monoisotopic Molecular Weight110.073164942
IUPAC Name2-propylfuran
Traditional Namefuran, 2-propyl-
CAS Registry Number4229-91-8
SMILES
CCCC1=CC=CO1
InChI Identifier
InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
InChI KeyCPLJMYOQYRCCBY-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.
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
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point113.00 to 115.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility368.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.810 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019996
KNApSAcK IDC00057389
Chemspider ID70298
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77907
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1049771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .