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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:16 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038939

Secondary Accession Numbers

HMDB38939

Metabolite Identification

Common Name

Panaquinquecol 4

Description

Panaquinquecol 4 belongs to the class of organic compounds known as alpha,beta-unsaturated ketones. These are ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group. Panaquinquecol 4 has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make panaquinquecol 4 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Panaquinquecol 4.

Structure

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

HMDB0038939
     RDKit          3D
Panaquinquecol 4
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.9183   -0.1224   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -0.3974    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -0.4587    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.4930    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.3573    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -0.0524    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    0.0064    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.2806    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    2.4983    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    2.0775   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    2.9163   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    2.0313   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    1.3170   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.4866   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -0.2208   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -1.0528    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.3469    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -1.5803   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425   -1.3892   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208   -0.4640   -1.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.5213   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.4864   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -1.0337   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -1.3616    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    0.3530    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.5751    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131   -0.7018    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.4991    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.5587    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -2.1636    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.4464   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -0.1480    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.8033    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.0830   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.8317    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    1.3178    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.7289   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    3.4712   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    3.6792    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -2.2099   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -2.0535   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -1.0777   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 10  8  1  0
 20 18  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
M  END

  Mrv0541 05061310452D          

 20 21  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  3  0  0  0  0
 10  7  3  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC(=O)C1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3

> <INCHI_KEY>
ZDTPCVGIYZHVNO-UHFFFAOYSA-N

> <FORMULA>
C17H22O3

> <MOLECULAR_WEIGHT>
274.3548

> <EXACT_MASS>
274.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90142477848782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.389378568999998

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.281147558650833

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.513197008432208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9244565552168376

> <JCHEM_POLAR_SURFACE_AREA>
42.13

> <JCHEM_REFRACTIVITY>
78.55890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038939
     RDKit          3D
Panaquinquecol 4
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.9183   -0.1224   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -0.3974    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -0.4587    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.4930    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.3573    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -0.0524    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    0.0064    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.2806    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    2.4983    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    2.0775   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    2.9163   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    2.0313   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    1.3170   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.4866   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -0.2208   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -1.0528    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.3469    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -1.5803   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425   -1.3892   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208   -0.4640   -1.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.5213   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.4864   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -1.0337   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -1.3616    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    0.3530    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.5751    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131   -0.7018    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.4991    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.5587    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -2.1636    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.4464   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -0.1480    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.8033    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.0830   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.8317    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    1.3178    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.7289   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    3.4712   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    3.6792    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -2.2099   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -2.0535   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -1.0777   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 10  8  1  0
 20 18  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.819  -2.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.153  -1.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.486  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.487  -0.921   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.694  -0.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.821  -0.151   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.154  -0.921   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.821   1.389   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.924  -2.255   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.048  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   14                                                       
CONECT   11    8   15                                                       
CONECT   12    9   16                                                       
CONECT   13   17   19                                                       
CONECT   14   10   17   18                                                  
CONECT   15   11   16   20                                                  
CONECT   16   12   15   20                                                  
CONECT   17   13   14   19                                                  
CONECT   18   14                                                            
CONECT   19   13   17                                                       
CONECT   20   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0038939
HETATM    1  C1  UNL     1      -4.918  -0.122  -0.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.685  -0.397   0.303  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.001  -0.459   1.608  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.958  -1.493   1.787  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.751  -1.357   0.913  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.019  -0.052   1.171  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.835   0.006   0.241  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.038   1.281   0.424  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.732   2.498   0.195  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.247   2.077  -0.733  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.486   2.916  -0.754  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.663   2.031  -0.603  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.625   1.317  -0.461  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.763   0.487  -0.271  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.734  -0.221  -0.088  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.874  -1.053   0.153  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.154  -1.347   1.339  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.734  -1.580  -0.929  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.343  -1.389  -2.339  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.221  -0.464  -1.797  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.029   0.521  -0.831  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.613   0.486  -1.611  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.740  -1.034  -1.547  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.263  -1.362   0.130  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.521   0.353   0.413  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.633   0.575   1.861  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.813  -0.702   2.373  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.449  -2.499   1.582  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.635  -1.559   2.863  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.015  -2.164   1.258  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.930  -1.446  -0.158  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.659  -0.148   2.240  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.661   0.803   1.027  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.132  -0.083  -0.822  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.120  -0.832   0.423  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.694   1.318   1.277  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.094   1.729  -1.729  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.511   3.471  -1.711  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.472   3.679   0.054  1.00  0.00           H  
HETATM   40  H20 UNL     1       8.591  -2.210  -0.697  1.00  0.00           H  
HETATM   41  H21 UNL     1       7.819  -2.053  -3.096  1.00  0.00           H  
HETATM   42  H22 UNL     1       6.314  -1.078  -2.531  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   10
CONECT   10   11   37
CONECT   11   12   38   39
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   20   40
CONECT   19   20   41   42
END

HMDB0038939
     RDKit          3D
Panaquinquecol 4
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.9183   -0.1224   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -0.3974    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -0.4587    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.4930    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.3573    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -0.0524    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    0.0064    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.2806    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    2.4983    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    2.0775   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    2.9163   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    2.0313   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    1.3170   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.4866   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -0.2208   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -1.0528    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.3469    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -1.5803   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425   -1.3892   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208   -0.4640   -1.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.5213   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.4864   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -1.0337   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -1.3616    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    0.3530    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.5751    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131   -0.7018    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.4991    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.5587    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -2.1636    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.4464   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -0.1480    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.8033    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.0830   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.8317    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    1.3178    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.7289   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    3.4712   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    3.6792    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -2.2099   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -2.0535   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -1.0777   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 10  8  1  0
 20 18  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PQ 4	HMDB

Chemical Formula

C₁₇H₂₂O₃

Average Molecular Weight

274.3548

Monoisotopic Molecular Weight

274.15689457

IUPAC Name

6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one

Traditional Name

6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one

CAS Registry Number

145427-82-3

SMILES

CCCCCCCC1OC1CC#CC#CC(=O)C1CO1

InChI Identifier

InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3

InChI Key

ZDTPCVGIYZHVNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha,beta-unsaturated ketones. These are ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha,beta-unsaturated ketones

Alternative Parents

Substituents

Alpha,beta-unsaturated ketone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038939)
Cell membrane (HMDB: HMDB0038939)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038939)

Source

Exogenous

Exogenous (HMDB: HMDB0038939)

Food

Food (HMDB: HMDB0038939)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038939)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038939)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.25	ALOGPS
logP	4.39	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	18.51	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.56 m³·mol⁻¹	ChemAxon
Polarizability	32.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.942	31661259
DarkChem	[M-H]-	172.005	31661259
DeepCCS	[M+H]+	163.885	30932474
DeepCCS	[M-H]-	160.763	30932474
DeepCCS	[M-2H]-	195.697	30932474
DeepCCS	[M+Na]+	171.986	30932474
AllCCS	[M+H]+	172.3	32859911
AllCCS	[M+H-H2O]+	168.7	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	176.3	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 4	CCCCCCCC1OC1CC#CC#CC(=O)C1CO1	3416.1	Standard polar	33892256
Panaquinquecol 4	CCCCCCCC1OC1CC#CC#CC(=O)C1CO1	2200.4	Standard non polar	33892256
Panaquinquecol 4	CCCCCCCC1OC1CC#CC#CC(=O)C1CO1	2387.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaquinquecol 4,1TMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C)=C1CO1	2393.9	Semi standard non polar	33892256
Panaquinquecol 4,1TMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C)=C1CO1	2241.1	Standard non polar	33892256
Panaquinquecol 4,1TBDMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C(C)(C)C)=C1CO1	2616.1	Semi standard non polar	33892256
Panaquinquecol 4,1TBDMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C(C)(C)C)=C1CO1	2462.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9430000000-c626b0a8787095c34d94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaquinquecol 4 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 - Panaquinquecol 4 10V, Positive-QTOF	splash10-004i-2390000000-70f789c00355bf532899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 20V, Positive-QTOF	splash10-08gj-9840000000-cafb441724da431e0e54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 40V, Positive-QTOF	splash10-0006-9100000000-4ab96cef59281b0e0166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 10V, Negative-QTOF	splash10-00di-1390000000-ab7b2cf9e7757e44dfdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 20V, Negative-QTOF	splash10-0l06-6890000000-7b7bcdd36b1860071bed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 40V, Negative-QTOF	splash10-0006-9200000000-ebc08b0346ea93005897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 10V, Positive-QTOF	splash10-004i-1090000000-3cf5cee4f6c8540365f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 20V, Positive-QTOF	splash10-004i-4290000000-48ebae112e9aec1dce01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 40V, Positive-QTOF	splash10-02vl-9300000000-74cfb5e93517056b127a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 10V, Negative-QTOF	splash10-00di-0090000000-53c0a44f5fa58ccf3950	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 20V, Negative-QTOF	splash10-00di-2190000000-17990fb3ac50c7480cd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaquinquecol 4 40V, Negative-QTOF	splash10-0006-9440000000-69a08bb6d7dcef03d96b	2021-09-22	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

FDB018415

KNApSAcK ID

C00054471

Chemspider ID

8643998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10468587

PDB ID

Not Available

ChEBI ID

174625

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Panaquinquecol 4 (HMDB0038939)

MOL for HMDB0038939 (Panaquinquecol 4)

3D MOL for HMDB0038939 (Panaquinquecol 4)

3D SDF for HMDB0038939 (Panaquinquecol 4)

3D-SDF for HMDB0038939 (Panaquinquecol 4)

PDB for HMDB0038939 (Panaquinquecol 4)

3D PDB for HMDB0038939 (Panaquinquecol 4)

SMILES for HMDB0038939 (Panaquinquecol 4)

INCHI for HMDB0038939 (Panaquinquecol 4)

Structure for HMDB0038939 (Panaquinquecol 4)

3D Structure for HMDB0038939 (Panaquinquecol 4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra