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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:40 UTC

Update Date

2022-03-07 02:49:13 UTC

HMDB ID

HMDB0002181

Secondary Accession Numbers

HMDB0011186
HMDB02181
HMDB11186

Metabolite Identification

Common Name

Phytoene

Description

Phytoene, also known as 7,7',8,8',11,11',12,12'-octahydrocarotene, 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


  Mrv1652306101918012D          

 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
  1 29  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0002181
     RDKit          3D
Phytoene
104103  0  0  0  0  0  0  0  0999 V2000
   13.1886   -1.0287    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306101918012D          

 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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M  END
> <DATABASE_ID>
HMDB0002181

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
YVLPJIGOMTXXLP-KEKOKYSKSA-N

> <FORMULA>
C40H64

> <MOLECULAR_WEIGHT>
544.9362

> <EXACT_MASS>
544.500802048

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.94916298225037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.60

> <JCHEM_LOGP>
13.379518445999997

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
193.33960000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytoene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002181
     RDKit          3D
Phytoene
104103  0  0  0  0  0  0  0  0999 V2000
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 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
M  END

HEADER    PROTEIN                                 10-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUN-19         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    8668.3928680.640   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    8661.7218682.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.0588682.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.3948682.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8677.7318682.949   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    HMDB0002181
HETATM    1  C1  UNL     1      13.189  -1.029   2.007  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.081  -1.175   2.971  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.347  -1.044   4.419  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.861  -1.421   2.549  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.605  -1.550   1.090  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.607  -0.497   0.653  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.338  -0.609  -0.805  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.783  -1.845  -1.359  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.600   0.409  -1.611  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.331   0.286  -3.041  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.343   1.292  -3.549  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.003   1.216  -2.930  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.806   1.416  -1.473  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.909   0.972  -3.671  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.531   0.888  -3.080  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.646   1.947  -3.681  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.292   1.866  -3.120  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.268   2.847  -3.589  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.958   0.958  -2.222  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.577   0.920  -1.688  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.265   0.008  -0.796  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.095  -0.042  -0.258  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.482  -0.929   0.638  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.498  -1.940   1.140  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.861  -0.974   1.184  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.690   0.119   0.573  1.00  0.00           C  
HETATM   27  C27 UNL     1      -5.091   0.111   1.091  1.00  0.00           C  
HETATM   28  C28 UNL     1      -5.537   1.180   1.733  1.00  0.00           C  
HETATM   29  C29 UNL     1      -4.658   2.376   1.939  1.00  0.00           C  
HETATM   30  C30 UNL     1      -6.921   1.193   2.243  1.00  0.00           C  
HETATM   31  C31 UNL     1      -7.689  -0.073   1.937  1.00  0.00           C  
HETATM   32  C32 UNL     1      -9.059  -0.031   2.477  1.00  0.00           C  
HETATM   33  C33 UNL     1     -10.098  -0.101   1.636  1.00  0.00           C  
HETATM   34  C34 UNL     1      -9.853  -0.217   0.202  1.00  0.00           C  
HETATM   35  C35 UNL     1     -11.469  -0.014   2.174  1.00  0.00           C  
HETATM   36  C36 UNL     1     -12.301  -1.229   1.942  1.00  0.00           C  
HETATM   37  C37 UNL     1     -12.539  -1.613   0.555  1.00  0.00           C  
HETATM   38  C38 UNL     1     -13.784  -1.576   0.060  1.00  0.00           C  
HETATM   39  C39 UNL     1     -14.890  -1.144   0.941  1.00  0.00           C  
HETATM   40  C40 UNL     1     -14.019  -1.971  -1.368  1.00  0.00           C  
HETATM   41  H1  UNL     1      12.994  -0.233   1.256  1.00  0.00           H  
HETATM   42  H2  UNL     1      13.316  -2.007   1.490  1.00  0.00           H  
HETATM   43  H3  UNL     1      14.154  -0.813   2.522  1.00  0.00           H  
HETATM   44  H4  UNL     1      12.422  -2.084   4.835  1.00  0.00           H  
HETATM   45  H5  UNL     1      13.308  -0.537   4.651  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.504  -0.576   4.955  1.00  0.00           H  
HETATM   47  H7  UNL     1      10.035  -1.530   3.277  1.00  0.00           H  
HETATM   48  H8  UNL     1      11.546  -1.488   0.548  1.00  0.00           H  
HETATM   49  H9  UNL     1      10.152  -2.561   0.876  1.00  0.00           H  
HETATM   50  H10 UNL     1       8.656  -0.708   1.207  1.00  0.00           H  
HETATM   51  H11 UNL     1       9.972   0.514   0.895  1.00  0.00           H  
HETATM   52  H12 UNL     1       9.483  -2.312  -2.110  1.00  0.00           H  
HETATM   53  H13 UNL     1       7.768  -1.729  -1.788  1.00  0.00           H  
HETATM   54  H14 UNL     1       8.695  -2.601  -0.553  1.00  0.00           H  
HETATM   55  H15 UNL     1      10.015   1.324  -1.213  1.00  0.00           H  
HETATM   56  H16 UNL     1      10.300   0.524  -3.574  1.00  0.00           H  
HETATM   57  H17 UNL     1       9.099  -0.750  -3.366  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.280   1.280  -4.663  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.784   2.308  -3.322  1.00  0.00           H  
HETATM   60  H20 UNL     1       5.988   2.138  -1.258  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.640   0.435  -0.980  1.00  0.00           H  
HETATM   62  H22 UNL     1       7.711   1.856  -1.001  1.00  0.00           H  
HETATM   63  H23 UNL     1       6.056   0.836  -4.729  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.564   0.901  -1.981  1.00  0.00           H  
HETATM   65  H25 UNL     1       4.114  -0.094  -3.389  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.040   2.981  -3.468  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.650   1.779  -4.786  1.00  0.00           H  
HETATM   68  H28 UNL     1       1.010   3.454  -2.681  1.00  0.00           H  
HETATM   69  H29 UNL     1       1.695   3.545  -4.322  1.00  0.00           H  
HETATM   70  H30 UNL     1       0.339   2.365  -3.906  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.670   0.233  -1.864  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.168   1.624  -2.017  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.991  -0.704  -0.454  1.00  0.00           H  
HETATM   74  H34 UNL     1      -1.828   0.686  -0.614  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.499  -1.515   1.329  1.00  0.00           H  
HETATM   76  H36 UNL     1      -0.872  -2.316   2.116  1.00  0.00           H  
HETATM   77  H37 UNL     1      -0.413  -2.760   0.402  1.00  0.00           H  
HETATM   78  H38 UNL     1      -2.881  -0.976   2.294  1.00  0.00           H  
HETATM   79  H39 UNL     1      -3.319  -1.949   0.879  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.248   1.129   0.738  1.00  0.00           H  
HETATM   81  H41 UNL     1      -3.715  -0.050  -0.523  1.00  0.00           H  
HETATM   82  H42 UNL     1      -5.653  -0.793   0.901  1.00  0.00           H  
HETATM   83  H43 UNL     1      -4.477   2.912   0.986  1.00  0.00           H  
HETATM   84  H44 UNL     1      -5.201   3.077   2.599  1.00  0.00           H  
HETATM   85  H45 UNL     1      -3.718   2.119   2.458  1.00  0.00           H  
HETATM   86  H46 UNL     1      -6.878   1.324   3.364  1.00  0.00           H  
HETATM   87  H47 UNL     1      -7.441   2.071   1.808  1.00  0.00           H  
HETATM   88  H48 UNL     1      -7.158  -0.879   2.531  1.00  0.00           H  
HETATM   89  H49 UNL     1      -7.623  -0.402   0.904  1.00  0.00           H  
HETATM   90  H50 UNL     1      -9.285   0.054   3.535  1.00  0.00           H  
HETATM   91  H51 UNL     1      -9.534  -1.176  -0.183  1.00  0.00           H  
HETATM   92  H52 UNL     1      -9.073   0.565  -0.091  1.00  0.00           H  
HETATM   93  H53 UNL     1     -10.751   0.119  -0.388  1.00  0.00           H  
HETATM   94  H54 UNL     1     -12.000   0.850   1.664  1.00  0.00           H  
HETATM   95  H55 UNL     1     -11.466   0.295   3.249  1.00  0.00           H  
HETATM   96  H56 UNL     1     -13.296  -1.044   2.461  1.00  0.00           H  
HETATM   97  H57 UNL     1     -11.820  -2.131   2.437  1.00  0.00           H  
HETATM   98  H58 UNL     1     -11.739  -1.953  -0.097  1.00  0.00           H  
HETATM   99  H59 UNL     1     -14.695  -0.112   1.317  1.00  0.00           H  
HETATM  100  H60 UNL     1     -15.004  -1.893   1.752  1.00  0.00           H  
HETATM  101  H61 UNL     1     -15.841  -1.060   0.348  1.00  0.00           H  
HETATM  102  H62 UNL     1     -15.093  -2.122  -1.552  1.00  0.00           H  
HETATM  103  H63 UNL     1     -13.472  -2.889  -1.637  1.00  0.00           H  
HETATM  104  H64 UNL     1     -13.595  -1.142  -1.986  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   64   65
CONECT   16   17   66   67
CONECT   17   18   19   19
CONECT   18   68   69   70
CONECT   19   20   71
CONECT   20   21   21   72
CONECT   21   22   73
CONECT   22   23   23   74
CONECT   23   24   25
CONECT   24   75   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   28   82
CONECT   28   29   30
CONECT   29   83   84   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   33   90
CONECT   33   34   35
CONECT   34   91   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   38   98
CONECT   38   39   40
CONECT   39   99  100  101
CONECT   40  102  103  104
END

HMDB0002181
     RDKit          3D
Phytoene
104103  0  0  0  0  0  0  0  0999 V2000
   13.1886   -1.0287    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0807   -1.1751    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3467   -1.0435    4.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8607   -1.4208    2.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046   -1.5501    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073   -0.4966    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3380   -0.6095   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -1.8454   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    0.4086   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    0.2863   -3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    1.2916   -3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    1.2164   -2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    1.4158   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    0.9725   -3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    0.8879   -3.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.9469   -3.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.8656   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    2.8469   -3.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    0.9580   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.9203   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    0.0083   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -0.0420   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.9290    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.9397    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.9740    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.1187    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    0.1109    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366    1.1801    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581    2.3758    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209    1.1926    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889   -0.0729    1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0592   -0.0313    2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0978   -0.1014    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8535   -0.2170    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4692   -0.0145    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -1.2288    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5395   -1.6127    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7841   -1.5760    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8904   -1.1436    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0187   -1.9713   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9944   -0.2327    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   -2.0074    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540   -0.8126    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4219   -2.0841    4.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3082   -0.5371    4.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -0.5755    4.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0350   -1.5298    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464   -1.4881    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1515   -2.5613    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557   -0.7082    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9724    0.5137    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -2.3118   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676   -1.7289   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954   -2.6007   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    1.3239   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    0.5242   -3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -0.7496   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    1.2797   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7845    2.3085   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    2.1382   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    0.4354   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    1.8555   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.8356   -4.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.9008   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -0.0940   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    2.9806   -3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.7787   -4.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.4542   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5449   -4.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    2.3647   -3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.2330   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    1.6241   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.7039   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    0.6858   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -1.5151    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -2.3161    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -2.7602    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -0.9762    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -1.9491    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    1.1286    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -0.0498   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526   -0.7929    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    2.9124    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    3.0774    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    2.1192    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781    1.3243    3.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4408    2.0708    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578   -0.8786    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6226   -0.4021    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2852    0.0538    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5335   -1.1756   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0728    0.5653   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7513    0.1188   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    0.8504    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4659    0.2954    3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2960   -1.0440    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8195   -2.1306    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7387   -1.9530   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6955   -0.1121    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0036   -1.8930    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8407   -1.0601    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0927   -2.1217   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4723   -2.8889   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5945   -1.1424   -1.9860 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
  4  5  1  0
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 40102  1  0
 40103  1  0
 40104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene	ChEBI
7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene	ChEBI
(all-e)-Phytoene	HMDB
all-trans-7,7',8,8',11,11',12,12'-Octahydro-lycopene	HMDB
all-trans-Phytoene	HMDB
trans-Phytoene	HMDB
(all-e) Phytoene	HMDB
7,7',8,8',11,11',12,12'-Octahydro-ψ,ψ-carotene	HMDB
7,7’,8,8’,11,11’,12,12’-octahydro-ψ,ψ-carotene	HMDB

Chemical Formula

C₄₀H₆₄

Average Molecular Weight

544.9362

Monoisotopic Molecular Weight

544.500802048

IUPAC Name

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

Traditional Name

phytoene

CAS Registry Number

540-04-5

SMILES

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

InChI Identifier

InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChI Key

YVLPJIGOMTXXLP-KEKOKYSKSA-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

phytoene (CHEBI:8191 )
C40 isoprenoids (tetraterpenes) (C05413 )
Carotenoids (C05413 )
C40 isoprenoids (tetraterpenes) (LMPR01070254 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15705230)

Excreta

Biofluid or Excreta

Breast Milk (PMID: 9164160)

Cellular substructure

Extracellular (HMDB: HMDB0002181)
Membrane (HMDB: HMDB0002181)

Broccoli (FooDB: FOOD00034)

Leaf vegetable

Lettuce (FooDB: FOOD00095)

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Fruit vegetable

Tuber

Sweet potato (FooDB: FOOD00092)

Fruit

Drupe

Apricot (FooDB: FOOD00144)

Citrus

Grapefruit (FooDB: FOOD00256)
Sweet orange (FooDB: FOOD00057)

Tropical fruit

Papaya (FooDB: FOOD00041)

Berry

Common grape (FooDB: FOOD00204)

Beverage

Other beverage

Fruit juice (FooDB: FOOD00763)

Tea

Gourd

Watermelon (FooDB: FOOD00052)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.00032 g/L	ALOGPS
logP	9.6	ALOGPS
logP	13.38	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	20	ChemAxon
Refractivity	193.34 m³·mol⁻¹	ChemAxon
Polarizability	74.95 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]+	239.58	31661259
DarkChem	[M-H]-	228.746	31661259
DeepCCS	[M+H]+	245.772	30932474
DeepCCS	[M-H]-	243.377	30932474
DeepCCS	[M-2H]-	276.262	30932474
DeepCCS	[M+Na]+	251.685	30932474
AllCCS	[M+H]+	244.4	32859911
AllCCS	[M+H-H2O]+	242.9	32859911
AllCCS	[M+NH4]+	245.7	32859911
AllCCS	[M+Na]+	246.1	32859911
AllCCS	[M-H]-	235.5	32859911
AllCCS	[M+Na-2H]-	238.2	32859911
AllCCS	[M+HCOO]-	241.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytoene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	4045.3	Standard polar	33892256
Phytoene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	3983.5	Standard non polar	33892256
Phytoene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	3833.0	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 - Phytoene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0570-6737950000-7711f2e47eaad6db7dec	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 - Phytoene 10V, Positive-QTOF	splash10-0002-0221190000-3244d5283223f5646dea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 20V, Positive-QTOF	splash10-0a73-2984620000-0979dace9bacc0f9a33c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 40V, Positive-QTOF	splash10-0a4r-3777900000-f7a566e5a1a7d0e85965	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 10V, Negative-QTOF	splash10-0006-0000090000-5470ec221f6475188119	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 20V, Negative-QTOF	splash10-0006-0000090000-0fab68faee101ed9388b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 40V, Negative-QTOF	splash10-004i-1964680000-912b2d47f235939dc5c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 10V, Negative-QTOF	splash10-0006-0000090000-a09e228124f7e70550ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 20V, Negative-QTOF	splash10-0006-0130190000-51d2c39c749d50842ec5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 40V, Negative-QTOF	splash10-0a6r-1301910000-b874116ff6c9bd752bf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 10V, Positive-QTOF	splash10-0002-2450690000-e405778b880bd192827d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 20V, Positive-QTOF	splash10-0fsr-2100920000-e081fc96fa43a10f0504	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 40V, Positive-QTOF	splash10-01zi-1423910000-2025343822b18280fa44	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.13 +/- 0.08 uM	Adult (>18 years old)	Both	Normal	15705230	details
Blood	Detected and Quantified	0.23 +/- 0.16 uM	Adult (>18 years old)	Both	Normal	15705230	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

Phytoene

METLIN ID

Not Available

PubChem Compound

5280784

PDB ID

Not Available

ChEBI ID

8191

Food Biomarker Ontology

Not Available

VMH ID

PHYTN

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 Phytoene (HMDB0002181)

MOL for HMDB0002181 (Phytoene)

3D MOL for HMDB0002181 (Phytoene)

3D SDF for HMDB0002181 (Phytoene)

3D-SDF for HMDB0002181 (Phytoene)

PDB for HMDB0002181 (Phytoene)

3D PDB for HMDB0002181 (Phytoene)

SMILES for HMDB0002181 (Phytoene)

INCHI for HMDB0002181 (Phytoene)

Structure for HMDB0002181 (Phytoene)

3D Structure for HMDB0002181 (Phytoene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra