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Showing metabocard for 3-(2-Furanyl)-2-phenyl-2-propenal (HMDB0036185)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:42 UTC
Update Date2023-02-21 17:25:11 UTC
HMDB IDHMDB0036185
Secondary Accession Numbers
  • HMDB36185
Metabolite Identification
Common Name3-(2-Furanyl)-2-phenyl-2-propenal
Description3-(2-Furanyl)-2-phenyl-2-propenal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 3-(2-Furanyl)-2-phenyl-2-propenal is a spice and warm tasting compound. Based on a literature review very few articles have been published on 3-(2-Furanyl)-2-phenyl-2-propenal.
Structure
Data?1677000311
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)


  Mrv0541 05061308552D          

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)

HMDB0036185
     RDKit          3D
3-(2-Furanyl)-2-phenyl-2-propenal
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.5931   -1.0302    3.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.8802    2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.4629    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.3338    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.0611    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.5470   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    0.0620   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.0304   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.9890   -0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.1712    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.1230    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.4937   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.5270   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -0.7776   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -1.1226   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -1.0784    3.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -0.5355    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.3591   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.1641   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    1.7056   -2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.9072    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.5273   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    0.7353   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -1.5489   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.1502   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  5  1  0
 15 10  1  0
  2 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)


  Mrv0541 05061308552D          

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036185

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C\C(=C\C1=CC=CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9-

> <INCHI_KEY>
JPESOGFYFXAURP-XFXZXTDPSA-N

> <FORMULA>
C13H10O2

> <MOLECULAR_WEIGHT>
198.2173

> <EXACT_MASS>
198.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.192083297658925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(furan-2-yl)-2-phenylprop-2-enal

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.705804447

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1061621932826173

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
58.9775

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(furan-2-yl)-2-phenylprop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)

HMDB0036185
     RDKit          3D
3-(2-Furanyl)-2-phenyl-2-propenal
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.5931   -1.0302    3.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.8802    2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.4629    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.3338    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.0611    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.5470   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    0.0620   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.0304   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.9890   -0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.1712    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.1230    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.4937   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.5270   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -0.7776   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -1.1226   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -1.0784    3.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -0.5355    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.3591   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.1641   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    1.7056   -2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.9072    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.5273   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    0.7353   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -1.5489   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.1502   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  5  1  0
 15 10  1  0
  2 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)

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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.105  -2.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.581  -0.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565  -2.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.089  -0.905   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   11                                                       
CONECT    6    3   11                                                       
CONECT    7    4   13                                                       
CONECT    8    4   15                                                       
CONECT    9   12   13                                                       
CONECT   10   12   14                                                       
CONECT   11    5    6   12                                                  
CONECT   12    9   10   11                                                  
CONECT   13    7    9   15                                                  
CONECT   14   10                                                            
CONECT   15    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)

COMPND    HMDB0036185
HETATM    1  O1  UNL     1      -1.593  -1.030   3.297  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.386  -0.880   2.960  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.002  -0.463   1.611  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.271  -0.334   1.338  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.847   0.061   0.063  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.977  -0.547  -0.510  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.255   0.062  -1.706  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.283   1.030  -1.834  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.495   0.989  -0.788  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.997  -0.171   0.604  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.487   1.123   0.516  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.445   1.494  -0.390  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.933   0.527  -1.243  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.447  -0.778  -1.164  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.484  -1.123  -0.243  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.353  -1.078   3.729  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.032  -0.535   2.137  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.509  -1.359  -0.051  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.051  -0.164  -2.387  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.230   1.706  -2.703  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.100   1.907   1.185  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.823   2.527  -0.440  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.690   0.735  -1.975  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.815  -1.549  -1.831  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.103  -2.150  -0.175  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   10
CONECT    4    5   17
CONECT    5    6    6    9
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
CONECT   15   25
END
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SMILES for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)

O=C\C(=C\C1=CC=CO1)C1=CC=CC=C1
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INCHI for HMDB0036185 (3-(2-Furanyl)-2-phenyl-2-propenal)

InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-FurfurylidenephenylacetaldehydeHMDB
2-Phenyl-3-(2-furyl)prop-2-enalHMDB
a-(2-Furanylmethylene)benzeneacetaldehyde, 9ciHMDB
alpha-(2-Furanylmethylene)-benzeneacetaldehydeHMDB
alpha-(2-Furanylmethylene)benzeneacetaldehydeHMDB
alpha-Phenyl-2-furanacroleinHMDB
FEMA 3586HMDB
Chemical FormulaC13H10O2
Average Molecular Weight198.2173
Monoisotopic Molecular Weight198.068079564
IUPAC Name(2E)-3-(furan-2-yl)-2-phenylprop-2-enal
Traditional Name(2E)-3-(furan-2-yl)-2-phenylprop-2-enal
CAS Registry Number57568-60-2
SMILES
O=C\C(=C\C1=CC=CO1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9-
InChI KeyJPESOGFYFXAURP-XFXZXTDPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Styrene
  • Heteroaromatic compound
  • Furan
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 - 57 °CNot Available
Boiling Point325.00 to 327.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility134.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.432 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.057 g/LALOGPS
logP2.78ALOGPS
logP2.71ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.98 m³·mol⁻¹ChemAxon
Polarizability21.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.39331661259
DarkChem[M-H]-147.55531661259
DeepCCS[M+H]+149.54330932474
DeepCCS[M-H]-147.14830932474
DeepCCS[M-2H]-180.29830932474
DeepCCS[M+Na]+155.55730932474
AllCCS[M+H]+142.832859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-143.132859911

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, 2022.7.44 minutes32390414
Predicted by Siyang on May 30, 202216.6295 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.61 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2259.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid607.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid233.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid376.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid355.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid679.7 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 Acid840.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)200.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1504.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid572.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1427.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid498.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid474.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate530.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA483.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water32.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Furanyl)-2-phenyl-2-propenalO=C\C(=C\C1=CC=CO1)C1=CC=CC=C12651.6Standard polar33892256
3-(2-Furanyl)-2-phenyl-2-propenalO=C\C(=C\C1=CC=CO1)C1=CC=CC=C11697.4Standard non polar33892256
3-(2-Furanyl)-2-phenyl-2-propenalO=C\C(=C\C1=CC=CO1)C1=CC=CC=C11725.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-66cd35765db87d4a089b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 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 - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Positive-QTOFsplash10-0002-0900000000-ba63d9722a68c488a2772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Positive-QTOFsplash10-014j-0900000000-f7821a7469acf8d6a5a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Positive-QTOFsplash10-0udi-4900000000-5c3daeb633501409f3442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Negative-QTOFsplash10-0002-0900000000-bcab1b499bee8ac093d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Negative-QTOFsplash10-0002-0900000000-2ee090a33bf5ef7a8f442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Negative-QTOFsplash10-014r-7900000000-68e12e14753d4d80a55f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Positive-QTOFsplash10-0002-0900000000-8db7a58357d1d9ae8c5a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Positive-QTOFsplash10-00r2-0900000000-9ca6872eb0f212932cbc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Positive-QTOFsplash10-0uxs-2900000000-da7786701cb6beeb9f612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Negative-QTOFsplash10-00kb-0900000000-2048f1ccb62cfe9cf4ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Negative-QTOFsplash10-014i-3900000000-1da44ae590f2e0af8c992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Negative-QTOFsplash10-014i-1900000000-3b38c8757fc67fa645dd2021-09-24Wishart 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 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 IDFDB015039
KNApSAcK IDNot Available
Chemspider ID4940565
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435876
PDB IDNot Available
ChEBI ID173989
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036931
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.. .