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Showing metabocard for Falcarindione (HMDB0033680)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:26:05 UTC
Update Date2022-03-07 02:53:49 UTC
HMDB IDHMDB0033680
Secondary Accession Numbers
  • HMDB33680
Metabolite Identification
Common NameFalcarindione
DescriptionFalcarindione belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Falcarindione has been detected, but not quantified in, a few different foods, such as caraways (Carum carvi), fats and oils, and herbs and spices. This could make falcarindione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Falcarindione.
Structure
Data?1563862444
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033680 (Falcarindione)


  Mrv0541 05061307172D          

 19 18  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
    7.4763    4.3164    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    5.1414    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    2.6664    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
    7.4763    1.8414    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
    8.1908    1.4289    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
 12 11  1  0  0  0  0
 13 11  3  0  0  0  0
 14 10  2  0  0  0  0
 15 12  3  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033680 (Falcarindione)

HMDB0033680
     RDKit          3D
Falcarindione
 39 38  0  0  0  0  0  0  0  0999 V2000
    9.2320    0.1842    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -0.2603    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    0.4622    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055    1.5492    1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -0.0484    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.4983    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.0448   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.5289   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -2.1230   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -3.3685   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.2583   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    0.0482   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.8913   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    1.7302   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    0.8726    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.0241    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    0.8148    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -0.0322    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -0.9904   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -0.4104    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4058    1.0927    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -1.1968    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -1.6720   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.4902   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.2485   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.5137   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    2.3283   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    2.4558   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    0.3162    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    1.5479    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.5387    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.7525   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749    1.4582    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    1.4091   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3659    0.6414    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.6366    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -0.5475   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -1.9525   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -1.1704   -1.3165 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  2  0
  9 11  1  0
 11 12  2  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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
M  END
Download

3D SDF for HMDB0033680 (Falcarindione)


  Mrv0541 05061307172D          

 19 18  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
    7.4763    4.3164    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    5.1414    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    2.6664    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
    7.4763    1.8414    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
    8.1908    1.4289    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
 12 11  1  0  0  0  0
 13 11  3  0  0  0  0
 14 10  2  0  0  0  0
 15 12  3  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033680

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10+

> <INCHI_KEY>
WFXDNWZWONCJFS-GXDHUFHOSA-N

> <FORMULA>
C17H20O2

> <MOLECULAR_WEIGHT>
256.3395

> <EXACT_MASS>
256.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.459569921143732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.909820463999999

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.471253774870981

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
81.24249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033680 (Falcarindione)

HMDB0033680
     RDKit          3D
Falcarindione
 39 38  0  0  0  0  0  0  0  0999 V2000
    9.2320    0.1842    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -0.2603    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    0.4622    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055    1.5492    1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -0.0484    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.4983    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.0448   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.5289   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -2.1230   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -3.3685   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.2583   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    0.0482   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.8913   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    1.7302   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    0.8726    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.0241    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    0.8148    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -0.0322    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -0.9904   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -0.4104    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4058    1.0927    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -1.1968    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -1.6720   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.4902   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.2485   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.5137   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    2.3283   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    2.4558   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    0.3162    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    1.5479    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.5387    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.7525   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749    1.4582    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    1.4091   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3659    0.6414    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.6366    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -0.5475   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -1.9525   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -1.1704   -1.3165 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  2  0
  9 11  1  0
 11 12  2  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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
M  END
Download

PDB for HMDB0033680 (Falcarindione)

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      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.956  11.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.956   3.437   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
HETATM   19  O   UNK     0      15.289   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   17                                                       
CONECT   16    4   13   18                                                  
CONECT   17   14   15   19                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END
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3D PDB for HMDB0033680 (Falcarindione)

COMPND    HMDB0033680
HETATM    1  C1  UNL     1       9.232   0.184   0.999  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.046  -0.260   0.639  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.815   0.462   0.933  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.905   1.549   1.554  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.540  -0.048   0.527  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.468  -0.498   0.181  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.217  -1.045  -0.211  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.156  -1.529  -0.537  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.901  -2.123  -0.909  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.735  -3.369  -0.967  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.208  -1.258  -1.228  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.082   0.048  -1.182  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.254   0.891  -1.519  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.559   1.730  -0.294  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.877   0.873   0.894  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.061  -0.024   0.707  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.280   0.815   0.427  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.518  -0.032   0.228  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.367  -0.990  -0.935  1.00  0.00           C  
HETATM   20  H1  UNL     1      10.096  -0.410   0.743  1.00  0.00           H  
HETATM   21  H2  UNL     1       9.406   1.093   1.527  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.955  -1.197   0.103  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.156  -1.672  -1.509  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.873   0.490  -0.899  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.082   0.249  -1.803  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.958   1.514  -2.381  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.652   2.328  -0.014  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.334   2.456  -0.547  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.961   0.316   1.179  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.102   1.548   1.747  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.234  -0.539   1.692  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.859  -0.752  -0.094  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.475   1.458   1.308  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.078   1.409  -0.488  1.00  0.00           H  
HETATM   35  H16 UNL     1      -6.366   0.641   0.027  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.742  -0.637   1.116  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.762  -0.547  -1.750  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.966  -1.952  -0.561  1.00  0.00           H  
HETATM   39  H20 UNL     1      -6.414  -1.170  -1.317  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   25   26
CONECT   14   15   27   28
CONECT   15   16   29   30
CONECT   16   17   31   32
CONECT   17   18   33   34
CONECT   18   19   35   36
CONECT   19   37   38   39
END
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SMILES for HMDB0033680 (Falcarindione)

CCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C
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INCHI for HMDB0033680 (Falcarindione)

InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,9-Heptadecadiene-4,6-diyne-3,8-dioneHMDB
Chemical FormulaC17H20O2
Average Molecular Weight256.3395
Monoisotopic Molecular Weight256.146329884
IUPAC Name(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione
Traditional Name(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione
CAS Registry Number65892-84-4
SMILES
CCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C
InChI Identifier
InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10+
InChI KeyWFXDNWZWONCJFS-GXDHUFHOSA-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'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP4.82ALOGPS
logP5.91ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity81.24 m³·mol⁻¹ChemAxon
Polarizability31.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+167.31730932474
DeepCCS[M-H]-164.95930932474
DeepCCS[M-2H]-197.84530932474
DeepCCS[M+Na]+173.79230932474
AllCCS[M+H]+167.332859911
AllCCS[M+H-H2O]+163.932859911
AllCCS[M+NH4]+170.632859911
AllCCS[M+Na]+171.532859911
AllCCS[M-H]-167.432859911
AllCCS[M+Na-2H]-168.432859911
AllCCS[M+HCOO]-169.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FalcarindioneCCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C3297.0Standard polar33892256
FalcarindioneCCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C2027.6Standard non polar33892256
FalcarindioneCCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C2202.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9320000000-79269d085e56f0eb967d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindione 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 - Falcarindione 10V, Positive-QTOFsplash10-0a4i-0190000000-4567fe73304d597071572016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 20V, Positive-QTOFsplash10-0a4r-5940000000-bb127c98f4830ba2b8802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 40V, Positive-QTOFsplash10-0k96-9400000000-7815cc592287587f8f712016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 10V, Negative-QTOFsplash10-0a4i-0290000000-3018c5ca021eb0ae44a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 20V, Negative-QTOFsplash10-0zi0-2790000000-b5c0daee0eff832eeab52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 40V, Negative-QTOFsplash10-0ufr-6930000000-109439aee4566f74070f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 10V, Negative-QTOFsplash10-0a4i-0090000000-ec3e46db9d1e73f8ab952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 20V, Negative-QTOFsplash10-0kdi-2790000000-eb1f538af2f83fcda8b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 40V, Negative-QTOFsplash10-0k9t-1900000000-f9479829c7cb1ccca7a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 10V, Positive-QTOFsplash10-0a4i-1690000000-aee9e32385de2cb742252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 20V, Positive-QTOFsplash10-05vx-7930000000-f1e081b19bac2d74b80b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindione 40V, Positive-QTOFsplash10-0gb9-8910000000-aedb155eaff6235a8a3a2021-09-22Wishart 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 IDFDB011783
KNApSAcK IDNot Available
Chemspider ID30777027
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15559226
PDB IDNot Available
ChEBI ID172499
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1837641
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.. .