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Showing metabocard for 2-(1-Pentenyl)furan (HMDB0039782)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:19:20 UTC
Update Date2023-02-21 17:27:08 UTC
HMDB IDHMDB0039782
Secondary Accession Numbers
  • HMDB39782
Metabolite Identification
Common Name2-(1-Pentenyl)furan
Description2-(1-Pentenyl)furan 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-(1-Pentenyl)furan has been detected, but not quantified in, fats and oils and potatos (Solanum tuberosum). This could make 2-(1-pentenyl)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(1-Pentenyl)furan.
Structure
Data?1677000428
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039782 (2-(1-Pentenyl)furan)


  Mrv0541 02241217182D          

 10 10  0  0  0  0            999 V2000
   -1.3721    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039782 (2-(1-Pentenyl)furan)

HMDB0039782
     RDKit          3D
2-(1-Pentenyl)furan
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.7936   -0.2890   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -0.3674   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0188   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.9887   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.1368   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -0.1022    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -1.1888    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -0.7207    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    0.6453    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    0.9464   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.0261    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.2460   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.5349   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.9847   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.8125    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    1.4005   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    1.6669    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    1.8972   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.0722    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -2.2253    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -1.2971    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    1.3700   -0.0200 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  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0039782 (2-(1-Pentenyl)furan)


  Mrv0541 02241217182D          

 10 10  0  0  0  0            999 V2000
   -1.3721    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039782

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h4-8H,2-3H2,1H3/b6-4+

> <INCHI_KEY>
LKSYSJTUBQSZBS-GQCTYLIASA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.30318228915737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E)-pent-1-en-1-yl]furan

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.045966852666666

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9641485722848215

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
43.0107

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-pent-1-en-1-yl]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039782 (2-(1-Pentenyl)furan)

HMDB0039782
     RDKit          3D
2-(1-Pentenyl)furan
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.7936   -0.2890   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -0.3674   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0188   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.9887   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.1368   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -0.1022    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -1.1888    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -0.7207    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    0.6453    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    0.9464   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.0261    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.2460   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.5349   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.9847   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.8125    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    1.4005   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    1.6669    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    1.8972   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.0722    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -2.2253    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -1.2971    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    1.3700   -0.0200 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  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
Download

PDB for HMDB0039782 (2-(1-Pentenyl)furan)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.561   1.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.101   1.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.578  -0.280   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.333  -1.185   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.092  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.758  -1.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.576  -0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.910  -1.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.244  -0.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.578  -1.049   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0039782 (2-(1-Pentenyl)furan)

COMPND    HMDB0039782
HETATM    1  C1  UNL     1      -3.794  -0.289  -0.142  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.283  -0.367  -0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.696   1.019  -0.196  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.210   0.989  -0.145  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.475  -0.137  -0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.950  -0.102   0.025  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.776  -1.189   0.152  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.089  -0.721   0.151  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.979   0.645   0.021  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.727   0.946  -0.047  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.171  -0.026   0.884  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.264  -1.246  -0.436  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.141   0.535  -0.810  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.865  -0.985  -0.901  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.032  -0.813   0.913  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.973   1.400  -1.205  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.149   1.667   0.550  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.372   1.897  -0.210  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.062  -1.072   0.050  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.484  -2.225   0.239  1.00  0.00           H  
HETATM   21  H11 UNL     1       5.007  -1.297   0.234  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.779   1.370  -0.020  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   10
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
END
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SMILES for HMDB0039782 (2-(1-Pentenyl)furan)

CCC\C=C\C1=CC=CO1
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INCHI for HMDB0039782 (2-(1-Pentenyl)furan)

InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h4-8H,2-3H2,1H3/b6-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2-Furanyl)-1-penteneHMDB
2-(1-Pentenyl)-(e)-furanHMDB
2-(1-Pentenyl)-(Z)-furanHMDB
2-(1-Pentenyl)-furanHMDB
2-(1-Pentenyl)furan (e)HMDB
2-[(1E)-1-Pentenyl]furanHMDB
cis-2-(1-Pentenyl)furanHMDB
trans-2-(1-Pentenyl)furanHMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name2-[(1E)-pent-1-en-1-yl]furan
Traditional Name2-[(1E)-pent-1-en-1-yl]furan
CAS Registry Number81677-78-3
SMILES
CCC\C=C\C1=CC=CO1
InChI Identifier
InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h4-8H,2-3H2,1H3/b6-4+
InChI KeyLKSYSJTUBQSZBS-GQCTYLIASA-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 Point178.00 to 179.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility65.09 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.923 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP3.88ALOGPS
logP3.05ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.01 m³·mol⁻¹ChemAxon
Polarizability16.3 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]+132.84831661259
DarkChem[M-H]-129.2931661259
DeepCCS[M+H]+134.99230932474
DeepCCS[M-H]-132.63630932474
DeepCCS[M-2H]-169.04930932474
DeepCCS[M+Na]+143.96730932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-134.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1-Pentenyl)furanCCC\C=C\C1=CC=CO11333.4Standard polar33892256
2-(1-Pentenyl)furanCCC\C=C\C1=CC=CO11058.0Standard non polar33892256
2-(1-Pentenyl)furanCCC\C=C\C1=CC=CO11027.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Pentenyl)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9300000000-fd6f207ccf36b1bc14af2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Pentenyl)furan 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-(1-Pentenyl)furan 10V, Positive-QTOFsplash10-000i-1900000000-3886c2d4a125df6cb0292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 20V, Positive-QTOFsplash10-052r-8900000000-ab0ab036aadd8ecfd1862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 40V, Positive-QTOFsplash10-0ktf-9000000000-525c097885f947cba0512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 10V, Negative-QTOFsplash10-000i-0900000000-98ab1aeb06c6cf752b462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 20V, Negative-QTOFsplash10-000i-1900000000-d0942308edeb5509c7e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 40V, Negative-QTOFsplash10-0pb9-9800000000-89eaec896ede47e3173a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 10V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 20V, Negative-QTOFsplash10-000i-4900000000-b1f341f5779b10b88ee42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 40V, Negative-QTOFsplash10-02tc-9000000000-8859d483c601d8654c992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 10V, Positive-QTOFsplash10-000i-9600000000-0b4a70faed1c8e31bdf92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 20V, Positive-QTOFsplash10-0a70-9200000000-5d554fdeebbaefcf898a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Pentenyl)furan 40V, Positive-QTOFsplash10-00p0-9000000000-386456a22521865b20982021-09-22Wishart 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 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 IDFDB019432
KNApSAcK IDNot Available
Chemspider ID4520881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5369956
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1656281
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.. .