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Showing NP-Card for 2-Methylfuran (NP0047943)

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Record Information
Version2.0
Created at2022-03-17 20:48:29 UTC
Updated at2022-03-17 20:48:29 UTC
NP-MRD IDNP0047943
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylfuran
Description2-Methylfuran, also known as alpha-methylfuran or methylfuran (dot), 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-Methylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methylfuran is an acetone, chocolate, and ethereal tasting compound. Outside of the human body, 2-Methylfuran is found, on average, in the highest concentration within milk (cow). 2-Methylfuran has also been detected, but not quantified in, a few different foods, such as cauliflowers, evergreen blackberries, and tamarinds. This could make 2-methylfuran a potential biomarker for the consumption of these foods. 2-Methylfuran is found in Citrus aurantifolia , Citrus hystrix , Citrus limon , Citrus sinensis , Coffea arabica, Fusarium poae, Panax ginseng, Prunus avium and Vitis rotundifolia. 2-Methylfuran is a flammable, water-soluble liquid with a chocolate odor, found naturally in Myrtle and Dutch Lavender used as a FEMA GRAS (Generally Recognized As Safe) flavoring substance, with the potential for use in alternative fuels.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047943 (2-Methylfuran)


  Mrv1652303102016532D          

  6  6  0  0  0  0            999 V2000
   -0.2471    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0047943 (2-Methylfuran)

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3D SDF for NP0047943 (2-Methylfuran)

  Mrv1652303102016532D          

  6  6  0  0  0  0            999 V2000
   -0.2471    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3

> <INCHI_KEY>
VQKFNUFAXTZWDK-UHFFFAOYSA-N

> <FORMULA>
C5H6O

> <MOLECULAR_WEIGHT>
82.1005

> <EXACT_MASS>
82.041864814

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.847867297264314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylfuran

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.3130526593333336

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7978732909896054

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
23.7211

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silvan

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047943 (2-Methylfuran)
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PDB for NP0047943 (2-Methylfuran)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      -0.461   1.232   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.461  -1.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.461   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0047943 (2-Methylfuran)
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SMILES for NP0047943 (2-Methylfuran)
CC1=CC=CO1
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INCHI for NP0047943 (2-Methylfuran)
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
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View in JSmol
Synonyms
ValueSource
2-Methyl-furanHMDB
2-Methylfuran (acd/name 4.0)HMDB
2-MethylfuraneHMDB
5-MethylfuranHMDB
alpha -MethylfuranHMDB
alpha-MethylfuranHMDB
MethylfuranHMDB
Methylfuran (dot)HMDB
SilvanHMDB
SylvanHMDB
Chemical FormulaC5H6O
Average Mass82.1005 Da
Monoisotopic Mass82.04186 Da
IUPAC Name2-methylfuran
Traditional Namesilvan
CAS Registry Number534-22-5
SMILES
CC1=CC=CO1
InChI Identifier
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
InChI KeyVQKFNUFAXTZWDK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. botrytisFooDB
Citrus aurantiifoliaPlant
Citrus hystrixPlant
Citrus limonPlant
Citrus X sinensis (L.) Osbeck (pro. sp.)Plant
Coffea arabicaLOTUS Database
Fusarium poaeFungi
Panax ginsengLOTUS Database
Prunus aviumPlant
Tamarindus indicaFooDB
Vitis rotundifoliaLOTUS 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
logP1.75ALOGPS
logP1.31ChemAxon
logS-0.81ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.72 m³·mol⁻¹ChemAxon
Polarizability8.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013749  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012718  
KNApSAcK IDNot Available
Chemspider ID10340  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylfuran  
METLIN IDNot Available
PubChem Compound10797  
PDB IDNot Available
ChEBI ID969439  
Good Scents IDNot Available
References
General ReferencesNot Available