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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:27 UTC

Update Date

2023-02-21 17:23:13 UTC

HMDB ID

HMDB0033196

Secondary Accession Numbers

HMDB33196

Metabolite Identification

Common Name

(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one

Description

(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 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 (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one has been detected, but not quantified in, several different foods, such as red tea, herbs and spices, green vegetables, fruits, and green tea. This could make (e)-6-methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one.

Structure

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

HMDB0033196
     RDKit          3D
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.8349   -0.4078   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.1918    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.3346    1.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    0.1871    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.3471    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.7299    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -0.2997   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.4575   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.6486    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.2362   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.3862    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    1.4889    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.3889   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    0.1618   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.2893   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.3432   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    0.4292   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.4113   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.3387    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.1943   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    1.7053   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8730    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.0346   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    0.4860   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.1175   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -2.1586   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.5168    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2769    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    2.0518    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    2.2606    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -0.8506   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    0.2083    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.8653   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END


  Mrv0541 05061306592D          

 15 15  0  0  0  0            999 V2000
    3.4256    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033196

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+

> <INCHI_KEY>
FBIJIFHUILHPFS-AATRIKPKSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11630449906454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.119023296

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851488415085708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3450434445797788

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
62.37730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033196
     RDKit          3D
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.8349   -0.4078   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.1918    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.3346    1.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    0.1871    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.3471    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.7299    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -0.2997   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.4575   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.6486    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.2362   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.3862    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    1.4889    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.3889   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    0.1618   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.2893   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.3432   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    0.4292   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.4113   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.3387    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.1943   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    1.7053   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8730    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.0346   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    0.4860   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.1175   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -2.1586   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.5168    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2769    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    2.0518    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    2.2606    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -0.8506   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    0.2083    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.8653   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  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       6.394   5.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.480   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.600   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.727   5.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   5.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.061   7.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9    5   13                                                       
CONECT   10    1    6   14                                                  
CONECT   11    2    7   15                                                  
CONECT   12    8   13   15                                                  
CONECT   13    3    4    9   12                                             
CONECT   14   10                                                            
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0033196
HETATM    1  C1  UNL     1       4.835  -0.408  -0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.279  -0.192   0.900  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.008  -0.335   1.911  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.891   0.187   1.088  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.097   0.347   0.057  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.706   0.730   0.260  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.219  -0.300  -0.310  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.050  -0.457  -1.809  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.071  -1.649   0.321  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.619   0.236  -0.154  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.982   1.386   0.533  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.347   1.489   0.413  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.764   0.389  -0.349  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.193   0.162  -0.692  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.708  -0.289  -0.639  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.440  -1.343  -0.870  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.484   0.429  -1.109  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.945  -0.411  -0.384  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.503   0.339   2.079  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.480   0.194  -0.944  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.440   1.705  -0.231  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.482   0.873   1.343  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.810  -1.035  -2.213  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.254   0.486  -2.309  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.934  -1.117  -1.937  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.808  -2.159  -0.101  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.014  -1.517   1.419  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.962  -2.277   0.066  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.297   2.052   1.054  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.968   2.261   0.824  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.324  -0.851  -1.121  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.817   0.208   0.228  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.539   0.865  -1.483  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   26   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   15
CONECT   14   31   32   33
END

HMDB0033196
     RDKit          3D
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.8349   -0.4078   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.1918    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.3346    1.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    0.1871    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.3471    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.7299    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -0.2997   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.4575   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.6486    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.2362   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.3862    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    1.4889    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.3889   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    0.1618   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.2893   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.3432   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    0.4292   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.4113   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.3387    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.1943   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    1.7053   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8730    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.0346   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    0.4860   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.1175   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -2.1586   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.5168    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2769    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    2.0518    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    2.2606    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -0.8506   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    0.2083    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.8653   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one

Traditional Name

(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one

CAS Registry Number

77822-41-4

SMILES

CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1

InChI Identifier

InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+

InChI Key

FBIJIFHUILHPFS-AATRIKPKSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Alpha,beta-unsaturated ketone
Furan
Enone
Acryloyl-group
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033196)
Cell membrane (HMDB: HMDB0033196)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033196)

Source

Exogenous

Food

Food (HMDB: HMDB0033196)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033196)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033196)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	22.74 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.12	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	19.85	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.38 m³·mol⁻¹	ChemAxon
Polarizability	24.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.321	30932474
DeepCCS	[M-H]-	149.926	30932474
DeepCCS	[M-2H]-	183.776	30932474
DeepCCS	[M+Na]+	158.532	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one	CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1	2033.7	Standard polar	33892256
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one	CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1	1486.8	Standard non polar	33892256
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one	CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1	1489.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one,1TMS,isomer #1	C=C(/C=C/CC(C)(C)C1=CC=C(C)O1)O[Si](C)(C)C	1694.3	Semi standard non polar	33892256
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one,1TMS,isomer #1	C=C(/C=C/CC(C)(C)C1=CC=C(C)O1)O[Si](C)(C)C	1608.3	Standard non polar	33892256
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one,1TBDMS,isomer #1	C=C(/C=C/CC(C)(C)C1=CC=C(C)O1)O[Si](C)(C)C(C)(C)C	1939.5	Semi standard non polar	33892256
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one,1TBDMS,isomer #1	C=C(/C=C/CC(C)(C)C1=CC=C(C)O1)O[Si](C)(C)C(C)(C)C	1853.9	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)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-5450d4b7cc7f61fe0d95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 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)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 10V, Positive-QTOF	splash10-0a4r-1970000000-9a264e093e0d7b4d245d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 20V, Positive-QTOF	splash10-052s-3910000000-4253524c4be80f50d5ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 40V, Positive-QTOF	splash10-0ue9-9500000000-9ed16ce42f34cbd9588e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 10V, Negative-QTOF	splash10-0a4i-0290000000-e74f053f37540d730b88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 20V, Negative-QTOF	splash10-0a4i-2980000000-3fa1bbe4eb3fd78d2e9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 40V, Negative-QTOF	splash10-0kmr-5900000000-28a33b9ffb249bcd75a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 10V, Positive-QTOF	splash10-0a6r-5900000000-32607bcf6eabf34c3c2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 20V, Positive-QTOF	splash10-0a59-5900000000-e451d29e41050459bb21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 40V, Positive-QTOF	splash10-01si-9300000000-7a65da41036145dec506	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 10V, Negative-QTOF	splash10-0a4i-0290000000-8cbca105cb98c43acd49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 20V, Negative-QTOF	splash10-0a4i-1950000000-a9d2ed5202187c5bdbe6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one 40V, Negative-QTOF	splash10-001i-9700000000-2571199b64f15e223962	2021-09-22	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+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011208

KNApSAcK ID

Not Available

Chemspider ID

10387428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21767560

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833731

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)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one (HMDB0033196)

MOL for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

3D MOL for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

3D SDF for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

3D-SDF for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

PDB for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

3D PDB for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

SMILES for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

INCHI for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

Structure for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

3D Structure for HMDB0033196 ((E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra