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Showing metabocard for 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine (HMDB0040016)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:33:57 UTC
Update Date2023-02-21 17:27:24 UTC
HMDB IDHMDB0040016
Secondary Accession Numbers
  • HMDB40016
Metabolite Identification
Common Name2-(2-Furanyl)-3,4,5,6-tetrahydropyridine
Description2-(2-Furanyl)-3,4,5,6-tetrahydropyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review very few articles have been published on 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)


  Mrv0541 05061311342D          

 11 12  0  0  0  0            999 V2000
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)

HMDB0040016
     RDKit          3D
2-(2-Furanyl)-3,4,5,6-tetrahydropyridine
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6365   -0.3910   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.8830    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    1.2050    0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.2561   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.3046   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    1.3482    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    1.4271    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.1517    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -1.0721    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.8170   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.7776   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -0.9867   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    1.4913    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.7421   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    2.2418    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.2376    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    0.0587    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.4065    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -1.9329    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.7483   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.5022   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.7129   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11  1  1  0
 10  5  1  0
  1 12  1  0
  2 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)


  Mrv0541 05061311342D          

 11 12  0  0  0  0            999 V2000
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040016

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCC(=NC1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-2-6-10-8(4-1)9-5-3-7-11-9/h3,5,7H,1-2,4,6H2

> <INCHI_KEY>
RGIWMFASVSUDLJ-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.65287300684505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(furan-2-yl)-2,3,4,5-tetrahydropyridine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.4990491866666664

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.195437501709355

> <JCHEM_POLAR_SURFACE_AREA>
25.5

> <JCHEM_REFRACTIVITY>
43.3018

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(furan-2-yl)-3,4,5,6-tetrahydropyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)

HMDB0040016
     RDKit          3D
2-(2-Furanyl)-3,4,5,6-tetrahydropyridine
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6365   -0.3910   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.8830    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    1.2050    0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.2561   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.3046   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    1.3482    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    1.4271    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.1517    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -1.0721    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.8170   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.7776   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -0.9867   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    1.4913    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.7421   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    2.2418    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.2376    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    0.0587    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.4065    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -1.9329    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.7483   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.5022   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.7129   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11  1  1  0
 10  5  1  0
  1 12  1  0
  2 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)

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       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  10.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   8.780   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    8                                                       
CONECT    5    3    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)

COMPND    HMDB0040016
HETATM    1  C1  UNL     1       3.636  -0.391  -0.485  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.564   0.883   0.041  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.300   1.205   0.159  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.517   0.256  -0.242  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.053   0.305  -0.240  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.567   1.348   0.185  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.994   1.427   0.201  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.656   0.152   0.653  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.835  -1.072   0.350  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.792  -0.817  -0.714  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.325  -0.778  -0.660  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.524  -0.987  -0.721  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.410   1.491   0.302  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.341   1.742  -0.818  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.289   2.242   0.895  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.886   0.238   1.736  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.613   0.059   0.087  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.304  -1.406   1.263  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.450  -1.933   0.002  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.230  -1.748  -0.868  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.338  -0.502  -1.645  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.965  -1.713  -1.051  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6    6   10
CONECT    6    7
CONECT    7    8   14   15
CONECT    8    9   16   17
CONECT    9   10   18   19
CONECT   10   20   21
CONECT   11   22
END
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SMILES for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)

C1CCC(=NC1)C1=CC=CO1
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INCHI for HMDB0040016 (2-(2-Furanyl)-3,4,5,6-tetrahydropyridine)

InChI=1S/C9H11NO/c1-2-6-10-8(4-1)9-5-3-7-11-9/h3,5,7H,1-2,4,6H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H11NO
Average Molecular Weight149.1897
Monoisotopic Molecular Weight149.084063979
IUPAC Name6-(furan-2-yl)-2,3,4,5-tetrahydropyridine
Traditional Name2-(furan-2-yl)-3,4,5,6-tetrahydropyridine
CAS Registry Number104704-36-1
SMILES
C1CCC(=NC1)C1=CC=CO1
InChI Identifier
InChI=1S/C9H11NO/c1-2-6-10-8(4-1)9-5-3-7-11-9/h3,5,7H,1-2,4,6H2
InChI KeyRGIWMFASVSUDLJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Furan
  • Heteroaromatic compound
  • Ketimine
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP2.58ALOGPS
logP1.5ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.5 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.3 m³·mol⁻¹ChemAxon
Polarizability16.65 ųChemAxon
Number of Rings2ChemAxon
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]+132.94931661259
DarkChem[M-H]-129.94931661259
DeepCCS[M+H]+135.54230932474
DeepCCS[M-H]-133.12430932474
DeepCCS[M-2H]-169.11130932474
DeepCCS[M+Na]+144.14630932474
AllCCS[M+H]+131.032859911
AllCCS[M+H-H2O]+126.132859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Furanyl)-3,4,5,6-tetrahydropyridineC1CCC(=NC1)C1=CC=CO11914.6Standard polar33892256
2-(2-Furanyl)-3,4,5,6-tetrahydropyridineC1CCC(=NC1)C1=CC=CO11254.5Standard non polar33892256
2-(2-Furanyl)-3,4,5,6-tetrahydropyridineC1CCC(=NC1)C1=CC=CO11309.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00gl-6900000000-76e604684262341103a92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 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-(2-Furanyl)-3,4,5,6-tetrahydropyridine 10V, Positive-QTOFsplash10-0udi-0900000000-e5fa831e55c7635b5ac02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 20V, Positive-QTOFsplash10-0zmi-5900000000-2b587bb2b572d5ab7fb22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 40V, Positive-QTOFsplash10-0zgu-9000000000-d6e0c9266f2dcd0665cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 10V, Negative-QTOFsplash10-0002-0900000000-0e2c64ae4441dca5ca332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 20V, Negative-QTOFsplash10-0002-0900000000-f5afeee8b633692d35112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 40V, Negative-QTOFsplash10-0giu-5900000000-6d6e51c430a3c57390bf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 10V, Negative-QTOFsplash10-0002-0900000000-b9e91633e3bd89191ef72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 20V, Negative-QTOFsplash10-0002-5900000000-8acef68115c0131480f12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 40V, Negative-QTOFsplash10-0006-9300000000-888a7f40bfe2421e5f852021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 10V, Positive-QTOFsplash10-0udi-0900000000-976b7c4b47938b5daed92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 20V, Positive-QTOFsplash10-0udi-1900000000-b775fe109e06905084132021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine 40V, Positive-QTOFsplash10-0006-9400000000-49ba7ede0f26afbcdf0e2021-09-25Wishart 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 IDFDB019698
KNApSAcK IDNot Available
Chemspider ID30777396
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91748327
PDB IDNot Available
ChEBI ID173396
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .