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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:26:56 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033693

Secondary Accession Numbers

HMDB33693

Metabolite Identification

Common Name

Falcarinone

Description

Falcarinone belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Falcarinone has been detected, but not quantified in, several different foods, such as wild celeries (Apium graveolens), robusta coffees (Coffea canephora), carrots (Daucus carota ssp. sativus), parsleys (Petroselinum crispum), and green vegetables. This could make falcarinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Falcarinone.

Structure

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

HMDB0033693
     RDKit          3D
Falcarinone
 40 39  0  0  0  0  0  0  0  0999 V2000
    9.4704   -1.0771    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -0.7484    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    0.5957    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400    1.4501    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    0.8899   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    1.1473   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.4687   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.7551   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.1256   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    0.9009   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.8026   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.4163   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.0221   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.1801   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.8425    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.8875    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.3382    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    0.6058    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550   -0.3261    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040   -2.0610    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -1.5143    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    2.5189   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.9020   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.0813   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.6511   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.7603    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.2136   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.3998   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.7115   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.9689   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.8151   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569   -2.6858    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -2.2120    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.4476    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0544    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -1.1646    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    0.1507   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    0.5860    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    0.3384    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    1.6549    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
M  END


  Mrv0541 05061307172D          

 18 17  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
 15 14  1  0  0  0  0
 16 15  3  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033693

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\CC#CC#CC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10+

> <INCHI_KEY>
UQEBOJRXTNLPKZ-ZHACJKMWSA-N

> <FORMULA>
C17H22O

> <MOLECULAR_WEIGHT>
242.356

> <EXACT_MASS>
242.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.290849722938027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyn-3-one

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
6.217358679

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472143170179476

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
80.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033693
     RDKit          3D
Falcarinone
 40 39  0  0  0  0  0  0  0  0999 V2000
    9.4704   -1.0771    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -0.7484    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    0.5957    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400    1.4501    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    0.8899   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    1.1473   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.4687   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.7551   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.1256   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    0.9009   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.8026   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.4163   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.0221   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.1801   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.8425    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.8875    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.3382    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    0.6058    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550   -0.3261    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040   -2.0610    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -1.5143    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    2.5189   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.9020   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.0813   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.6511   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.7603    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.2136   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.3998   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.7115   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.9689   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.8151   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569   -2.6858    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -2.2120    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.4476    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0544    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -1.1646    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    0.1507   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    0.5860    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    0.3384    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    1.6549    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.289  13.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.289  11.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.956  11.137   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.622  11.907   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    4   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0033693
HETATM    1  C1  UNL     1       9.470  -1.077   1.134  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.245  -0.748   0.796  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.920   0.596   0.338  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.840   1.450   0.268  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.561   0.890  -0.016  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.423   1.147  -0.330  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.097   1.469  -0.704  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.970   1.755  -1.040  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.614   2.126  -1.448  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.753   0.901  -1.468  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.330   0.803  -0.700  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.194  -0.416  -0.716  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.585  -0.022  -1.134  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.527  -1.180  -1.180  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.647  -1.842   0.191  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.157  -0.887   1.234  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.518  -0.338   0.909  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.909   0.606   2.039  1.00  0.00           C  
HETATM   19  H1  UNL     1      10.255  -0.326   1.068  1.00  0.00           H  
HETATM   20  H2  UNL     1       9.704  -2.061   1.469  1.00  0.00           H  
HETATM   21  H3  UNL     1       7.461  -1.514   0.866  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.603   2.519  -2.501  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.216   2.902  -0.792  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.024   0.081  -2.124  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.554   1.651  -0.064  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.238  -0.760   0.352  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.750  -1.214  -1.330  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.504   0.400  -2.160  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.956   0.711  -0.404  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.222  -1.969  -1.892  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.514  -0.815  -1.522  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.357  -2.686   0.140  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.658  -2.212   0.528  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.223  -1.448   2.182  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.436  -0.054   1.424  1.00  0.00           H  
HETATM   36  H18 UNL     1      -6.258  -1.165   0.910  1.00  0.00           H  
HETATM   37  H19 UNL     1      -5.574   0.151  -0.072  1.00  0.00           H  
HETATM   38  H20 UNL     1      -5.168   0.586   2.865  1.00  0.00           H  
HETATM   39  H21 UNL     1      -6.901   0.338   2.464  1.00  0.00           H  
HETATM   40  H22 UNL     1      -5.977   1.655   1.703  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   26   27
CONECT   13   14   28   29
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17   34   35
CONECT   17   18   36   37
CONECT   18   38   39   40
END

HMDB0033693
     RDKit          3D
Falcarinone
 40 39  0  0  0  0  0  0  0  0999 V2000
    9.4704   -1.0771    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -0.7484    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    0.5957    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400    1.4501    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    0.8899   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    1.1473   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.4687   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.7551   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.1256   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    0.9009   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.8026   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.4163   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.0221   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.1801   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.8425    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.8875    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.3382    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    0.6058    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550   -0.3261    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040   -2.0610    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -1.5143    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    2.5189   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.9020   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.0813   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.6511   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.7603    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.2136   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.3998   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    0.7115   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.9689   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.8151   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569   -2.6858    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -2.2120    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.4476    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0544    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -1.1646    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    0.1507   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    0.5860    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    0.3384    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    1.6549    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dehydrofalcarinone	HMDB
Gnetuhainin m	HMDB

Chemical Formula

C₁₇H₂₂O

Average Molecular Weight

242.356

Monoisotopic Molecular Weight

242.167065326

IUPAC Name

(9E)-heptadeca-1,9-dien-4,6-diyn-3-one

Traditional Name

(9E)-heptadeca-1,9-dien-4,6-diyn-3-one

CAS Registry Number

4117-11-7

SMILES

CCCCCCC\C=C\CC#CC#CC(=O)C=C

InChI Identifier

InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10+

InChI Key

UQEBOJRXTNLPKZ-ZHACJKMWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033693)

Cellular substructure

Membrane (HMDB: HMDB0033693)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033693)

Source

Exogenous

Food

Food (HMDB: HMDB0033693)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Celeriac (FooDB: FOOD00214)
Parsnip (FooDB: FOOD00129)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)
Caraway (FooDB: FOOD00043)

Herb

Parsley (FooDB: FOOD00131)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Endogenous

Plant

Plant (HMDB: HMDB0033693)
Coffea (HMDB: HMDB0033693)

Process

Not Available

Role

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	0.37 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	0.0021 g/L	ALOGPS
logP	5.99	ALOGPS
logP	6.22	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	80.57 m³·mol⁻¹	ChemAxon
Polarizability	31.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	168.425	31661259
DarkChem	[M-H]-	167.79	31661259
DeepCCS	[M+H]+	158.542	30932474
DeepCCS	[M-H]-	155.458	30932474
DeepCCS	[M-2H]-	190.827	30932474
DeepCCS	[M+Na]+	166.974	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	161.6	32859911
AllCCS	[M+NH4]+	168.4	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	165.8	32859911
AllCCS	[M+Na-2H]-	166.8	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Falcarinone	CCCCCCC\C=C\CC#CC#CC(=O)C=C	2953.2	Standard polar	33892256
Falcarinone	CCCCCCC\C=C\CC#CC#CC(=O)C=C	1955.6	Standard non polar	33892256
Falcarinone	CCCCCCC\C=C\CC#CC#CC(=O)C=C	2025.4	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 - Falcarinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9400000000-c0d123f160630400ecdc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Falcarinone 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 - Falcarinone 10V, Positive-QTOF	splash10-0006-0290000000-2b36e8fd4b72de38ccfe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 20V, Positive-QTOF	splash10-054x-4920000000-15af03fca32218d81a4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 40V, Positive-QTOF	splash10-052f-9700000000-3791a0cf7c669cc4d273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 10V, Negative-QTOF	splash10-0006-0190000000-30ea961885871347554a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 20V, Negative-QTOF	splash10-0006-2390000000-3ca7f4fc1769f023092b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 40V, Negative-QTOF	splash10-0f9i-5930000000-e8e7cbdd60325671ba15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 10V, Positive-QTOF	splash10-0006-2940000000-54ff61731e0dd6f92996	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 20V, Positive-QTOF	splash10-014l-9700000000-2c6919eef020c80c0e38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 40V, Positive-QTOF	splash10-01td-9400000000-3047668a64e914a54740	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 10V, Negative-QTOF	splash10-0006-0090000000-53017e3402593da032f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 20V, Negative-QTOF	splash10-0006-2490000000-1e21a2205489d5a20c30	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarinone 40V, Negative-QTOF	splash10-02ti-5900000000-8bb477ff96e48c60dc89	2021-09-23	Wishart 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6109789

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1567551

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 Falcarinone (HMDB0033693)

MOL for HMDB0033693 (Falcarinone)

3D MOL for HMDB0033693 (Falcarinone)

3D SDF for HMDB0033693 (Falcarinone)

3D-SDF for HMDB0033693 (Falcarinone)

PDB for HMDB0033693 (Falcarinone)

3D PDB for HMDB0033693 (Falcarinone)

SMILES for HMDB0033693 (Falcarinone)

INCHI for HMDB0033693 (Falcarinone)

Structure for HMDB0033693 (Falcarinone)

3D Structure for HMDB0033693 (Falcarinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra