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Showing metabocard for 2-Isopropylfuran (HMDB0040278)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:43 UTC
Update Date2023-02-21 17:28:06 UTC
HMDB IDHMDB0040278
Secondary Accession Numbers
  • HMDB40278
Metabolite Identification
Common Name2-Isopropylfuran
Description2-Isopropylfuran 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-Isopropylfuran has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fruits, and robusta coffees (Coffea canephora). This could make 2-isopropylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropylfuran.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040278 (2-Isopropylfuran)

  Mrv0541 05061311432D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    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
    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    1.9393    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
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040278 (2-Isopropylfuran)

HMDB0040278
     RDKit          3D
2-Isopropylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.7171    0.9994    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.1752   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -1.2487   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.1697   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.3222    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.1061    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.4870   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.6228   -0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.5969   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.6597    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.3513    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.6154   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.1365   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.8834   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.6376    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.7690    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -0.3609    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.7870   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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 HMDB0040278 (2-Isopropylfuran)

  Mrv0541 05061311432D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    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
    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    1.9393    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
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040278

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CO1

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

> <INCHI_KEY>
AFOPCURQYRRFRQ-UHFFFAOYSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.7166984545178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yl)furan

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.200547880666667

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6829047011853753

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
32.716699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040278 (2-Isopropylfuran)

HMDB0040278
     RDKit          3D
2-Isopropylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.7171    0.9994    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.1752   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -1.2487   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.1697   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.3222    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.1061    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.4870   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.6228   -0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.5969   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.6597    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.3513    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.6154   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.1365   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.8834   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.6376    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.7690    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -0.3609    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.7870   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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 HMDB0040278 (2-Isopropylfuran)

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   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   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    6                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    2    7                                                  
CONECT    7    4    6    8                                                  
CONECT    8    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0040278 (2-Isopropylfuran)

COMPND    HMDB0040278
HETATM    1  C1  UNL     1      -1.717   0.999   0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.883   0.175  -0.501  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.443  -1.249  -0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.545   0.170  -0.116  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.063  -0.322   1.086  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.426  -0.106   0.974  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.677   0.487  -0.246  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.518   0.623  -0.843  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.470   1.597  -0.082  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.008   1.660   1.047  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.225   0.351   1.225  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.007   0.615  -1.488  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.533  -1.136  -0.685  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.972  -1.883  -1.231  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.306  -1.638   0.571  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.507  -0.769   1.909  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.164  -0.361   1.720  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.663   0.787  -0.638  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13   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 HMDB0040278 (2-Isopropylfuran)

CC(C)C1=CC=CO1
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INCHI for HMDB0040278 (2-Isopropylfuran)

InChI=1S/C7H10O/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(1-Methylethyl)furan, 9ciHMDB
Chemical FormulaC7H10O
Average Molecular Weight110.1537
Monoisotopic Molecular Weight110.073164942
IUPAC Name2-(propan-2-yl)furan
Traditional Name2-isopropylfuran
CAS Registry Number10599-59-4
SMILES
CC(C)C1=CC=CO1
InChI Identifier
InChI=1S/C7H10O/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3
InChI KeyAFOPCURQYRRFRQ-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 Point84.00 to 85.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility425.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.718 (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 IDFDB019997
KNApSAcK IDC00056403
Chemspider ID14675765
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12200728
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119541
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.. .