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Showing metabocard for 2-Butylfuran (HMDB0040272)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:48:24 UTC
Update Date2023-02-21 17:28:06 UTC
HMDB IDHMDB0040272
Secondary Accession Numbers
  • HMDB40272
Metabolite Identification
Common Name2-Butylfuran
Description2-Butylfuran 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-Butylfuran is a mild, sweet, and fruity tasting compound. 2-Butylfuran 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. Based on a literature review a significant number of articles have been published on 2-Butylfuran.
Structure
Data?1677000486
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040272 (2-Butylfuran)

  Mrv0541 05061311432D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040272 (2-Butylfuran)

HMDB0040272
     RDKit          3D
2-Butylfuran
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3939   -0.0012   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.4486    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.0748   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.3838    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.1127    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.5648   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.2054   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    1.3213   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.2099    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    1.0863   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.6141   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.1766    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.1078    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.5574    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.3948   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.1592   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -1.4977    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0287    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.5210   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -0.0392   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.1661    0.0326 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0040272 (2-Butylfuran)

  Mrv0541 05061311432D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040272

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

> <INCHI_KEY>
NWZIYQNUCXUJJJ-UHFFFAOYSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.1803

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.896124205496612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butylfuran

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.724712384333333

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63857767664931

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
37.4471

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040272 (2-Butylfuran)

HMDB0040272
     RDKit          3D
2-Butylfuran
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3939   -0.0012   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.4486    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.0748   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.3838    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.1127    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.5648   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.2054   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    1.3213   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.2099    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    1.0863   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.6141   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.1766    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.1078    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.5574    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.3948   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.1592   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -1.4977    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0287    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.5210   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -0.0392   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.1661    0.0326 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0040272 (2-Butylfuran)

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    5    6    9                                                  
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040272 (2-Butylfuran)

COMPND    HMDB0040272
HETATM    1  C1  UNL     1      -3.394  -0.001  -0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.218  -0.449   0.493  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.908   0.075  -0.048  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.254  -0.384   0.805  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.548   0.113   0.300  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.350  -0.565  -0.624  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.469   0.205  -0.850  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.313   1.321  -0.060  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.176   1.210   0.586  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.375   1.086  -0.556  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.472  -0.614  -1.268  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.303  -0.177   0.273  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.412  -0.108   1.529  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.215  -1.557   0.466  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.768  -0.395  -1.054  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.883   1.159  -0.141  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.288  -1.498   0.865  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.150  -0.029   1.850  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.122  -1.521  -1.074  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.277  -0.039  -1.509  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.001   2.166   0.033  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6    9
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
END
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SMILES for HMDB0040272 (2-Butylfuran)

CCCCC1=CC=CO1
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INCHI for HMDB0040272 (2-Butylfuran)

InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Butyl-furanChEBI
2-N-Butyl furanChEBI
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name2-butylfuran
Traditional Name2-butylfuran
CAS Registry Number4466-24-4
SMILES
CCCCC1=CC=CO1
InChI Identifier
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
InChI KeyNWZIYQNUCXUJJJ-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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point139.00 to 140.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility124.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.319 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019990
KNApSAcK IDNot Available
Chemspider ID19338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20534
PDB IDNot Available
ChEBI ID89750
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040531
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.. .