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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
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.48ALOGPS
logP2.72ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.45 m³·mol⁻¹ChemAxon
Polarizability14.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.46331661259
DarkChem[M-H]-123.06131661259
DeepCCS[M+H]+133.9930932474
DeepCCS[M-H]-132.06330932474
DeepCCS[M-2H]-167.81530932474
DeepCCS[M+Na]+142.38930932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+130.332859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-134.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.26 minutes32390414
Predicted by Siyang on May 30, 202216.3284 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.76 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid43.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1747.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid619.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid237.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid421.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid629.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid731.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)378.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1390.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid479.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1436.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid488.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid447.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate545.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA533.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water45.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ButylfuranCCCCC1=CC=CO11124.4Standard polar33892256
2-ButylfuranCCCCC1=CC=CO1900.3Standard non polar33892256
2-ButylfuranCCCCC1=CC=CO1895.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Butylfuran EI-B (Non-derivatized)splash10-001i-9100000000-f86066073d1b78cdefd32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Butylfuran EI-B (Non-derivatized)splash10-001i-9100000000-f86066073d1b78cdefd32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9100000000-72b9124ad19dd9b3015f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butylfuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 10V, Positive-QTOFsplash10-004i-0900000000-112fddab3fdd13199d712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 20V, Positive-QTOFsplash10-004l-9700000000-d793edbd5a14d3462d312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 40V, Positive-QTOFsplash10-0006-9000000000-b3624a2315a3df891ca82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 10V, Negative-QTOFsplash10-00di-0900000000-1935a748bee710ede5fa2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 20V, Negative-QTOFsplash10-00di-3900000000-7fc269a8a18dea96edd52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 40V, Negative-QTOFsplash10-0006-9000000000-364d954155ef7a36575f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 10V, Positive-QTOFsplash10-0560-9200000000-965adb0606364e0670802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 20V, Positive-QTOFsplash10-053r-9000000000-c89f3d94b9c6d516cb6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 40V, Positive-QTOFsplash10-001l-9000000000-6fe24d1dbb06b74374342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 10V, Negative-QTOFsplash10-00di-0900000000-9da3c432fb05c315dc1b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 20V, Negative-QTOFsplash10-00di-9800000000-d4e2ea585bb846bd5a212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butylfuran 40V, Negative-QTOFsplash10-014i-9000000000-ad9288af6dfc52c870b12021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .