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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:45 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002272

Secondary Accession Numbers

HMDB02272

Metabolite Identification

Common Name

all-trans-Phytofluene

Description

all-trans-Phytofluene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds, and crustacea. Animals are unable to synthesize carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048 , 15003396 ).

Structure

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

  Mrv1652309042000272D          

 40 39  0  0  0  0            999 V2000
10012.361610007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0002272
     RDKit          3D
all-trans-Phytofluene
102101  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309042000272D          

 40 39  0  0  0  0            999 V2000
10012.361610007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.350510008.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.209410008.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10012.361610006.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002272

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
OVSVTCFNLSGAMM-OUOOUFEBSA-N

> <FORMULA>
C40H62

> <MOLECULAR_WEIGHT>
542.9203

> <EXACT_MASS>
542.485151984

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.88968574013235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
13.017596789333332

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
194.45620000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cis)-phytofluene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002272
     RDKit          3D
all-trans-Phytofluene
102101  0  0  0  0  0  0  0  0999 V2000
   -7.1103    0.7266   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442    0.3030   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5710   -0.4087   -2.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5298    0.5497   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4815    1.2698    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256    0.6680    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8886   -0.6456    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7327   -1.1471    3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9474   -1.4703    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7682   -2.7949    2.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -2.7982    3.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -2.6816    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956   -3.7575    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -1.6928    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.7083    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.7289    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.6377   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -1.6824   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    0.4170   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    0.5814   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.6676   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.9689   -2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    3.0797   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9763    0.4853   -1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6984   -0.6867   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6812    0.0552    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4270   -2.9546    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940   -3.7624    3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1722   -1.9663    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575   -3.2969    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391   -4.5388    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -4.2363    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -0.9063    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7268    0.0530    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -1.8964   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.3444   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0185    1.1503    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -0.1116   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5393   -2.4930   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1358   -1.5087   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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 36 95  1  0
 37 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8689.7428680.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8688.4068681.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8687.0748680.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8685.7398681.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8684.4078680.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8683.0718681.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8681.7368680.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8680.4038681.409   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8679.0698680.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8677.7318681.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8676.3968680.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8675.0628681.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8673.7288680.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.3948681.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.0608680.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.7268681.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.3918680.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8667.0588681.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.7238680.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.3898681.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8663.0558680.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.7218681.409   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8660.3878680.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8661.7218682.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.0588682.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.3948682.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8677.7318682.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8684.4078679.099   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8691.0778681.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8692.4098680.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8693.7458681.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8695.0808680.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8696.4128681.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8697.7488680.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8699.0798681.409   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8700.4158680.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8701.7548681.409   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8700.4158679.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8695.0808679.099   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8689.7428679.099   0.000  0.00  0.00           C+0
CONECT    1    2   29   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   14                                                            
CONECT   27   10                                                            
CONECT   28    5                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   32                                                            
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0002272
HETATM    1  C1  UNL     1      -7.110   0.727  -0.723  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.444   0.303  -1.166  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.571  -0.409  -2.479  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.530   0.550  -0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.482   1.270   0.819  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.226   0.668   1.943  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.889  -0.646   2.444  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.733  -1.147   3.612  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.947  -1.470   2.027  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.768  -2.795   2.696  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.334  -2.798   3.221  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.345  -2.682   2.130  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.296  -3.757   1.070  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.472  -1.693   1.996  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.537  -1.708   0.850  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.677  -0.729   0.708  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.709  -0.638  -0.377  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.617  -1.682  -1.394  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.891   0.417  -0.423  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.911   0.581  -1.460  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.143   1.668  -1.431  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.883   1.969  -2.406  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.583   3.080  -2.278  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.287   3.973  -1.134  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.633   3.502  -3.222  1.00  0.00           C  
HETATM   26  C26 UNL     1       3.991   3.674  -2.641  1.00  0.00           C  
HETATM   27  C27 UNL     1       4.477   2.372  -2.073  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.569   1.778  -2.498  1.00  0.00           C  
HETATM   29  C29 UNL     1       6.367   2.405  -3.581  1.00  0.00           C  
HETATM   30  C30 UNL     1       5.976   0.485  -1.862  1.00  0.00           C  
HETATM   31  C31 UNL     1       7.356   0.609  -1.238  1.00  0.00           C  
HETATM   32  C32 UNL     1       7.698  -0.687  -0.633  1.00  0.00           C  
HETATM   33  C33 UNL     1       7.975  -0.759   0.660  1.00  0.00           C  
HETATM   34  C34 UNL     1       7.952   0.441   1.531  1.00  0.00           C  
HETATM   35  C35 UNL     1       8.283  -2.076   1.263  1.00  0.00           C  
HETATM   36  C36 UNL     1       9.689  -2.062   1.818  1.00  0.00           C  
HETATM   37  C37 UNL     1      10.614  -1.819   0.689  1.00  0.00           C  
HETATM   38  C38 UNL     1      11.491  -0.866   0.687  1.00  0.00           C  
HETATM   39  C39 UNL     1      12.383  -0.697  -0.502  1.00  0.00           C  
HETATM   40  C40 UNL     1      11.681   0.055   1.815  1.00  0.00           C  
HETATM   41  H1  UNL     1      -7.092   1.793  -0.372  1.00  0.00           H  
HETATM   42  H2  UNL     1      -6.375   0.738  -1.593  1.00  0.00           H  
HETATM   43  H3  UNL     1      -6.716   0.071   0.070  1.00  0.00           H  
HETATM   44  H4  UNL     1      -9.095  -1.378  -2.375  1.00  0.00           H  
HETATM   45  H5  UNL     1      -9.190   0.236  -3.179  1.00  0.00           H  
HETATM   46  H6  UNL     1      -7.566  -0.600  -2.894  1.00  0.00           H  
HETATM   47  H7  UNL     1     -10.521   0.205  -0.850  1.00  0.00           H  
HETATM   48  H8  UNL     1      -9.953   2.287   0.620  1.00  0.00           H  
HETATM   49  H9  UNL     1      -8.420   1.513   1.072  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.302   1.400   2.820  1.00  0.00           H  
HETATM   51  H11 UNL     1     -11.319   0.622   1.606  1.00  0.00           H  
HETATM   52  H12 UNL     1     -10.118  -1.274   4.517  1.00  0.00           H  
HETATM   53  H13 UNL     1     -11.533  -0.434   3.852  1.00  0.00           H  
HETATM   54  H14 UNL     1     -11.243  -2.098   3.300  1.00  0.00           H  
HETATM   55  H15 UNL     1      -8.310  -1.205   1.215  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.870  -3.647   1.995  1.00  0.00           H  
HETATM   57  H17 UNL     1      -9.427  -2.955   3.558  1.00  0.00           H  
HETATM   58  H18 UNL     1      -7.194  -3.762   3.781  1.00  0.00           H  
HETATM   59  H19 UNL     1      -7.172  -1.966   3.929  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.457  -3.297   0.061  1.00  0.00           H  
HETATM   61  H21 UNL     1      -7.039  -4.539   1.292  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.296  -4.236   1.033  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.456  -0.906   2.709  1.00  0.00           H  
HETATM   64  H24 UNL     1      -4.574  -2.520   0.149  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.727   0.053   1.482  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.509  -1.896  -1.508  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.924  -1.344  -2.409  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.058  -2.632  -1.109  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.019   1.150   0.388  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.743  -0.112  -2.267  1.00  0.00           H  
HETATM   71  H31 UNL     1      -0.294   2.386  -0.614  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.106   1.313  -3.249  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.214   4.282  -1.141  1.00  0.00           H  
HETATM   74  H34 UNL     1       1.593   3.537  -0.161  1.00  0.00           H  
HETATM   75  H35 UNL     1       1.852   4.943  -1.196  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.651   2.805  -4.085  1.00  0.00           H  
HETATM   77  H37 UNL     1       2.277   4.494  -3.635  1.00  0.00           H  
HETATM   78  H38 UNL     1       4.691   4.039  -3.414  1.00  0.00           H  
HETATM   79  H39 UNL     1       4.031   4.413  -1.815  1.00  0.00           H  
HETATM   80  H40 UNL     1       3.913   1.885  -1.274  1.00  0.00           H  
HETATM   81  H41 UNL     1       7.339   1.882  -3.727  1.00  0.00           H  
HETATM   82  H42 UNL     1       5.804   2.330  -4.532  1.00  0.00           H  
HETATM   83  H43 UNL     1       6.617   3.457  -3.422  1.00  0.00           H  
HETATM   84  H44 UNL     1       6.078  -0.318  -2.634  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.213   0.137  -1.145  1.00  0.00           H  
HETATM   86  H46 UNL     1       7.403   1.392  -0.481  1.00  0.00           H  
HETATM   87  H47 UNL     1       8.048   0.871  -2.089  1.00  0.00           H  
HETATM   88  H48 UNL     1       7.722  -1.574  -1.237  1.00  0.00           H  
HETATM   89  H49 UNL     1       8.329   0.171   2.517  1.00  0.00           H  
HETATM   90  H50 UNL     1       8.648   1.194   1.096  1.00  0.00           H  
HETATM   91  H51 UNL     1       6.941   0.872   1.678  1.00  0.00           H  
HETATM   92  H52 UNL     1       7.531  -2.222   2.078  1.00  0.00           H  
HETATM   93  H53 UNL     1       8.146  -2.894   0.522  1.00  0.00           H  
HETATM   94  H54 UNL     1       9.761  -1.277   2.567  1.00  0.00           H  
HETATM   95  H55 UNL     1       9.845  -3.077   2.270  1.00  0.00           H  
HETATM   96  H56 UNL     1      10.539  -2.493  -0.194  1.00  0.00           H  
HETATM   97  H57 UNL     1      13.136  -1.509  -0.481  1.00  0.00           H  
HETATM   98  H58 UNL     1      11.788  -0.825  -1.453  1.00  0.00           H  
HETATM   99  H59 UNL     1      12.820   0.318  -0.562  1.00  0.00           H  
HETATM  100  H60 UNL     1      12.377   0.895   1.563  1.00  0.00           H  
HETATM  101  H61 UNL     1      10.707   0.441   2.149  1.00  0.00           H  
HETATM  102  H62 UNL     1      12.131  -0.542   2.651  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   65
CONECT   17   18   19   19
CONECT   18   66   67   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   28   80
CONECT   28   29   30
CONECT   29   81   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   33   88
CONECT   33   34   35
CONECT   34   89   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   38   96
CONECT   38   39   40
CONECT   39   97   98   99
CONECT   40  100  101  102
END

HMDB0002272
     RDKit          3D
all-trans-Phytofluene
102101  0  0  0  0  0  0  0  0999 V2000
   -7.1103    0.7266   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442    0.3030   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5710   -0.4087   -2.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5298    0.5497   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4815    1.2698    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256    0.6680    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8886   -0.6456    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7327   -1.1471    3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9474   -1.4703    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7682   -2.7949    2.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -2.7982    3.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -2.6816    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956   -3.7575    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -1.6928    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.7083    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.7289    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.6377   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -1.6824   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    0.4170   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    0.5814   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.6676   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.9689   -2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    3.0797   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    3.9725   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    3.5024   -3.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    3.6739   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.3718   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689    1.7785   -2.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    2.4055   -3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    0.4853   -1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    0.6093   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -0.6867   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755   -0.7590    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    0.4408    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828   -2.0760    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889   -2.0618    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137   -1.8191    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912   -0.8660    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3834   -0.6970   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6812    0.0552    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    1.7934   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    0.7380   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7158    0.0714    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0946   -1.3778   -2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1896    0.2357   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656   -0.5996   -2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5214    0.2047   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9526    2.2873    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204    1.5129    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3022    1.3996    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3191    0.6222    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1182   -1.2739    4.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5328   -0.4338    3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2427   -2.0984    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096   -1.2051    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8697   -3.6474    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4270   -2.9546    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940   -3.7624    3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1722   -1.9663    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575   -3.2969    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391   -4.5388    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -4.2363    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -0.9063    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -2.5195    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.0530    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -1.8964   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.3444   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -2.6316   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    1.1503    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -0.1116   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    2.3860   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    1.3134   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    4.2821   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    3.5369   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    4.9428   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    2.8055   -4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    4.4942   -3.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    4.0391   -3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    4.4135   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    1.8846   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    1.8822   -3.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    2.3295   -4.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168    3.4566   -3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776   -0.3180   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    0.1368   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    1.3916   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    0.8715   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -1.5738   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    0.1714    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    1.1941    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414    0.8719    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -2.2221    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -2.8943    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610   -1.2767    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447   -3.0771    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5393   -2.4930   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1358   -1.5087   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7883   -0.8252   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    0.3178   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3775    0.8946    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069    0.4407    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -0.5424    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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  9 10  1  0
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 40102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene	ChEBI
7,7',8,8',11,12-Hexahydro-psi,psi-carotene	ChEBI
Phytofluene	ChEBI
7,8,11,12,7',8'-hexahydro-Psi,psi-carotene	HMDB
all-trans-Phytofluene	HMDB
Phytofluene, (cis)-isomer	MeSH, HMDB
7,7',8,8',11,12-Hexahydro-ψ,ψ-carotene	HMDB
7,7',8,8',11,12-Hexahydrolycopene	HMDB
7,7’,8,8’,11,12-Hexahydro-ψ,ψ-carotene	HMDB
7,7’,8,8’,11,12-Hexahydrolycopene	HMDB
all-(E)-Phytofluene	HMDB

Chemical Formula

C₄₀H₆₂

Average Molecular Weight

542.9203

Monoisotopic Molecular Weight

542.485151984

IUPAC Name

(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

Traditional Name

(cis)-phytofluene

CAS Registry Number

540-05-6

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChI Key

OVSVTCFNLSGAMM-OUOOUFEBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phytofluene (CHEBI:28129 )
C40 isoprenoids (tetraterpenes) (C05414 )
Carotenoids (C05414 )
C40 isoprenoids (tetraterpenes) (LMPR01070299 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002272)

Source

Endogenous

Endogenous (HMDB: HMDB0002272)

Animal

Animal (HMDB: HMDB0002272)

Exogenous

Food

Food (HMDB: HMDB0002272)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

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

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002272)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002272)

Lipid metabolism pathway (HMDB: HMDB0002272)

Cellular process

Cell signaling (HMDB: HMDB0002272)

Biochemical process

Lipid transport (HMDB: HMDB0002272)

Role

Biological role

Energy source (HMDB: HMDB0002272)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0002272)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002272)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	162.5 °C	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	0.00036 g/L	ALOGPS
logP	9.56	ALOGPS
logP	13.02	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	194.46 m³·mol⁻¹	ChemAxon
Polarizability	74.89 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]+	241.18	31661259
DarkChem	[M-H]-	233.484	31661259
DeepCCS	[M+H]+	245.201	30932474
DeepCCS	[M-H]-	242.805	30932474
DeepCCS	[M-2H]-	275.977	30932474
DeepCCS	[M+Na]+	251.114	30932474
AllCCS	[M+H]+	242.6	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	244.0	32859911
AllCCS	[M+Na]+	244.4	32859911
AllCCS	[M-H]-	233.8	32859911
AllCCS	[M+Na-2H]-	236.3	32859911
AllCCS	[M+HCOO]-	239.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
all-trans-Phytofluene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C	4287.3	Standard polar	33892256
all-trans-Phytofluene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C	4046.5	Standard non polar	33892256
all-trans-Phytofluene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C	3880.9	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 - all-trans-Phytofluene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adr-6737950000-5bc097f55616a51c69f9	2017-09-01	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 - all-trans-Phytofluene 10V, Negative-QTOF	splash10-0006-0000090000-df37ad38dbbff70a6621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 20V, Negative-QTOF	splash10-0006-0000090000-2dfd6018e8fd64f57460	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 40V, Negative-QTOF	splash10-056r-1696680000-8973766effda26e10e0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 10V, Negative-QTOF	splash10-0006-0000090000-3f653aa7784c4801973f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 20V, Negative-QTOF	splash10-0006-0140190000-50e2dd4ff360e6de7fc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 40V, Negative-QTOF	splash10-0adi-1502910000-2740ef4a93a3f6efd3a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 10V, Positive-QTOF	splash10-0006-0232290000-40fbdad25d3a9f72f7c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 20V, Positive-QTOF	splash10-0k9f-1795610000-ee6f8f065adbed64eaf1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 40V, Positive-QTOF	splash10-00ku-3598700000-4dc8949deb3be611e25b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 10V, Positive-QTOF	splash10-0006-2440790000-9fe59830abb813a3451f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 20V, Positive-QTOF	splash10-0f89-2111920000-97631f9f62b37a12abf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Phytofluene 40V, Positive-QTOF	splash10-069a-1342900000-09728872dac5a380e48a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Breast Milk

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Arginine and proline metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details

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

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436722

PDB ID

Not Available

ChEBI ID

28129

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

Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. [PubMed:1416048 ]
Fraser PD, Bramley PM: The biosynthesis and nutritional uses of carotenoids. Prog Lipid Res. 2004 May;43(3):228-65. [PubMed:15003396 ]

Showing metabocard for all-trans-Phytofluene (HMDB0002272)

MOL for HMDB0002272 (all-trans-Phytofluene)

3D MOL for HMDB0002272 (all-trans-Phytofluene)

3D SDF for HMDB0002272 (all-trans-Phytofluene)

3D-SDF for HMDB0002272 (all-trans-Phytofluene)

PDB for HMDB0002272 (all-trans-Phytofluene)

3D PDB for HMDB0002272 (all-trans-Phytofluene)

SMILES for HMDB0002272 (all-trans-Phytofluene)

INCHI for HMDB0002272 (all-trans-Phytofluene)

Structure for HMDB0002272 (all-trans-Phytofluene)

3D Structure for HMDB0002272 (all-trans-Phytofluene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra