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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:17:46 UTC

Update Date

2023-02-21 17:23:25 UTC

HMDB ID

HMDB0033560

Secondary Accession Numbers

HMDB33560

Metabolite Identification

Common Name

(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol

Description

(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 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 (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033560
     RDKit          3D
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol
 27 28  0  0  0  0  0  0  0  0999 V2000
    5.1352   -1.0189   -0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.0020    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    0.1267    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.3343   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.0158   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.6228    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.1145    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.3663    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.9519   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.4466   -0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.7816   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.5426   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.8154    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.6854    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.7593   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    0.9545    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.2909    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.8291   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.2089   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    2.0903    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -1.5345    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.7322   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.5029   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    0.6094    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.3759   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    0.1977    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.9034    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14  3  1  0
 13  8  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  END


  Mrv0541 05061307112D          

 14 15  0  0  0  0            999 V2000
    0.4423   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033560

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(O1)\C=C1\CCCN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2/b9-6-

> <INCHI_KEY>
HKIPZBSQJPFABU-TWGQIWQCSA-N

> <FORMULA>
C11H13NO2

> <MOLECULAR_WEIGHT>
191.2264

> <EXACT_MASS>
191.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.099887703420364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(3Z)-3,4,5,6-tetrahydropyridin-3-ylidenemethyl]furan-2-yl}methanol

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.7932918583333337

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775234936891433

> <JCHEM_PKA_STRONGEST_BASIC>
6.662693306379426

> <JCHEM_POLAR_SURFACE_AREA>
45.730000000000004

> <JCHEM_REFRACTIVITY>
55.3991

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(3Z)-5,6-dihydro-4H-pyridin-3-ylidenemethyl]furan-2-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033560
     RDKit          3D
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol
 27 28  0  0  0  0  0  0  0  0999 V2000
    5.1352   -1.0189   -0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.0020    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    0.1267    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.3343   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.0158   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.6228    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.1145    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.3663    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.9519   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.4466   -0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.7816   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.5426   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.8154    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.6854    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.7593   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    0.9545    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.2909    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.8291   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.2089   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    2.0903    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -1.5345    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.7322   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.5029   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    0.6094    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.3759   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    0.1977    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.9034    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14  3  1  0
 13  8  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  END

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       0.826  -2.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.357  -2.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  -1.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.794  -1.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.636  -0.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   3.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.262  -1.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.699  -0.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.105   0.078   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.136   4.275   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.223   1.060   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    1   12                                                       
CONECT    6    9   10                                                       
CONECT    7    9   12                                                       
CONECT    8   11   13                                                       
CONECT    9    2    6    7                                                  
CONECT   10    3    6   14                                                  
CONECT   11    4    8   14                                                  
CONECT   12    5    7                                                       
CONECT   13    8                                                            
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0033560
HETATM    1  O1  UNL     1       5.135  -1.019  -0.165  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.547   0.002   0.591  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.110   0.127   0.197  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.602  -0.334  -0.995  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.263  -0.016  -0.940  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.010   0.623   0.277  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.298   1.114   0.717  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.367   0.366   0.568  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.266  -0.952  -0.029  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.246  -1.447  -0.654  1.00  0.00           N  
HETATM   11  C9  UNL     1      -3.483  -0.782  -0.821  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.644   0.543  -0.168  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.725   0.815   0.988  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.156   0.685   0.928  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.485  -1.759  -0.287  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.082   0.955   0.486  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.619  -0.291   1.655  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.167  -0.829  -1.769  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.525  -0.209  -1.686  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.417   2.090   1.169  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.332  -1.534   0.073  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.689  -0.732  -1.928  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.272  -1.503  -0.437  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.706   0.609   0.225  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.499   1.376  -0.912  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.990   0.198   1.862  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.767   1.903   1.212  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16   17
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   14
CONECT    7    8    8   20
CONECT    8    9   13
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   13   24   25
CONECT   13   26   27
END

HMDB0033560
     RDKit          3D
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol
 27 28  0  0  0  0  0  0  0  0999 V2000
    5.1352   -1.0189   -0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.0020    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    0.1267    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.3343   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.0158   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.6228    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.1145    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.3663    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.9519   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.4466   -0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.7816   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.5426   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.8154    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.6854    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.7593   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    0.9545    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.2909    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.8291   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.2089   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    2.0903    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -1.5345    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.7322   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.5029   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    0.6094    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.3759   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    0.1977    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.9034    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14  3  1  0
 13  8  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₃NO₂

Average Molecular Weight

191.2264

Monoisotopic Molecular Weight

191.094628665

IUPAC Name

{5-[(3Z)-3,4,5,6-tetrahydropyridin-3-ylidenemethyl]furan-2-yl}methanol

Traditional Name

{5-[(3Z)-5,6-dihydro-4H-pyridin-3-ylidenemethyl]furan-2-yl}methanol

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(O1)\C=C1\CCCN=C1

InChI Identifier

InChI=1S/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2/b9-6-

InChI Key

HKIPZBSQJPFABU-TWGQIWQCSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Tetrahydropyridines

Alternative Parents

Substituents

Tetrahydropyridine
Furan
Heteroaromatic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Alcohol
Aromatic alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Imine
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033560)
Cytoplasm (HMDB: HMDB0033560)

Source

Exogenous

Food

Food (HMDB: HMDB0033560)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033560)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 - 105 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	1.7	ALOGPS
logP	0.79	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	6.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.4 m³·mol⁻¹	ChemAxon
Polarizability	21.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.38	31661259
DarkChem	[M-H]-	145.668	31661259
DeepCCS	[M+H]+	142.272	30932474
DeepCCS	[M-H]-	139.899	30932474
DeepCCS	[M-2H]-	174.88	30932474
DeepCCS	[M+Na]+	149.48	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.3	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol	OCC1=CC=C(O1)\C=C1\CCCN=C1	2599.1	Standard polar	33892256
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol	OCC1=CC=C(O1)\C=C1\CCCN=C1	1683.7	Standard non polar	33892256
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol	OCC1=CC=C(O1)\C=C1\CCCN=C1	1824.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(/C=C2\C=NCCC2)O1	1932.0	Semi standard non polar	33892256
(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(/C=C2\C=NCCC2)O1	2171.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-0900000000-c7029ff9eb2ad68f221d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9840000000-f3b69e20e91ba55f1bdb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 10V, Positive-QTOF	splash10-0006-1900000000-cbaf817f47989d788277	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 20V, Positive-QTOF	splash10-006x-5900000000-3a8ecef1c818b1e1eb16	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 40V, Positive-QTOF	splash10-0f8c-9100000000-5ca2d39b2fd304d091b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 10V, Negative-QTOF	splash10-0006-1900000000-fa815d2921c0b661e1ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 20V, Negative-QTOF	splash10-01vo-2900000000-e8cc2d1ca2d414424f80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 40V, Negative-QTOF	splash10-0036-7900000000-52f9faab864e19e20e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 10V, Negative-QTOF	splash10-03di-0900000000-d05d478cefa69188d7d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 20V, Negative-QTOF	splash10-006x-2900000000-c281a8d0031b9a7d2d7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 40V, Negative-QTOF	splash10-014m-9800000000-291674f4de29cde2073c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 10V, Positive-QTOF	splash10-0006-0900000000-fba6511cb6afb0a7bff5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 20V, Positive-QTOF	splash10-01qc-1900000000-66049afa6171a8db6ab1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol 40V, Positive-QTOF	splash10-053r-2900000000-9ae7205fbf437ac155ce	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011628

KNApSAcK ID

Not Available

Chemspider ID

30777022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751455

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol (HMDB0033560)

MOL for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D MOL for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D SDF for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D-SDF for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

PDB for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D PDB for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

SMILES for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

INCHI for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

Structure for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D Structure for HMDB0033560 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra