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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 22:06:53 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036927

Secondary Accession Numbers

HMDB0112263
HMDB36927

Metabolite Identification

Common Name

7,7',8,8'-Tetrahydrolycopene

Description

7,7',8,8'-Tetrahydrolycopene, also known as zeta-carotene, is a carotenoid found in human serum and breast milk (PMID: 9164160 ). 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 ). 7,7',8,8'-Tetrahydrolycopene is found in root vegetables and is a constituent of carrot oil and many other natural products.

Structure

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

            5280788
  Mrv1652304022019372D          

 40 39  0  0  0  0            999 V2000
    4.5079   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9411    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6556   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5121    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3687   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3701    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0844   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3687   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7991    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0844   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9397   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2252    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7962    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3673    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0036927
     RDKit          3D
7,7',8,8'-Tetrahydrolycopene
100 99  0  0  0  0  0  0  0  0999 V2000
  -12.5874    0.4648   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6350   -0.0105   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6431   -2.9862   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5035   -2.1637    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1190   -2.2100    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1264   -1.6222    2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786   -0.6959    2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483   -0.5634    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897    0.6672    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.2657    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.9040    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -1.2297   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0327    2.3243   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2258    2.4797    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955    3.7734    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913    1.7506    2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    1.6126    2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953    0.8985    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416    1.3116    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    2.6321    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062    0.6593   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345   -0.6706   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875   -1.8098   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7165   -2.8330   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 40 98  1  0
 40 99  1  0
 40100  1  0
M  END

            5280788
  Mrv1652304022019372D          

 40 39  0  0  0  0            999 V2000
    4.5079   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9411    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0818   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 12  2  0  0  0  0
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  5  7  1  0  0  0  0
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 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  0  0  0  0
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 29 31  2  0  0  0  0
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 31 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036927

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\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/C40H60/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/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
BIWLELKAFXRPDE-WTXAYMOSSA-N

> <FORMULA>
C40H60

> <MOLECULAR_WEIGHT>
540.92

> <EXACT_MASS>
540.469501932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.10142118268237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
12.655675132666666

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
195.57280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
all-trans-zeta-carotene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036927
     RDKit          3D
7,7',8,8'-Tetrahydrolycopene
100 99  0  0  0  0  0  0  0  0999 V2000
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 40100  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:             5280788                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       8.415  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.090   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.757  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.089  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.755   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.750  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.424  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.423   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.082  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.422  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.757  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.758   0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.091  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.422  -1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.083   1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.417  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.088   0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.425   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.091  -1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.751   0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.754  -0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.084  -0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.420   0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.418   0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.087  -0.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.752  -0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.753   0.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.418   1.925   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.087  -1.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.086   0.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.419  -0.385   0.000  0.00  0.00           C+0
CONECT    1    4    9                                                       
CONECT    2    3   10                                                       
CONECT    3    2   11   16                                                  
CONECT    4    1   12   15                                                  
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9    1   18                                                       
CONECT   10    2   17                                                       
CONECT   11    3    5                                                       
CONECT   12    4    6                                                       
CONECT   13    7   21   24                                                  
CONECT   14    8   22   23                                                  
CONECT   15    4                                                            
CONECT   16    3                                                            
CONECT   17   10   20                                                       
CONECT   18    9   19                                                       
CONECT   19   18   25   26                                                  
CONECT   20   17   27   28                                                  
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   14   29                                                       
CONECT   24   13   30                                                       
CONECT   25   19                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29   23   31                                                       
CONECT   30   24   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35   37                                                  
CONECT   34   32   36   38                                                  
CONECT   35   33   39                                                       
CONECT   36   34   40                                                       
CONECT   37   33                                                            
CONECT   38   34                                                            
CONECT   39   35   40                                                       
CONECT   40   36   39                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0036927
HETATM    1  C1  UNL     1     -12.587   0.465  -1.568  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.635  -0.010  -0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.039   0.956   0.902  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.286  -1.230   0.153  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.811  -2.261  -0.793  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.643  -2.986  -0.156  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.504  -2.164   0.252  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.774  -1.259  -0.681  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.119  -2.210   1.496  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.126  -1.622   2.318  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.079  -0.696   2.285  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.848  -0.563   1.612  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.990   0.667   2.064  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.324  -1.266   0.599  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.042  -0.904   0.168  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.318  -1.230  -0.878  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.992  -0.674  -0.976  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.336  -0.351   0.388  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.106  -0.568  -1.962  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.112   0.059  -1.677  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.095   0.528  -2.515  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.173   1.072  -1.806  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.097   1.970  -2.394  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.863   2.304  -3.809  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.033   2.324  -1.481  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.947   2.678  -0.598  1.00  0.00           C  
HETATM   27  C27 UNL     1       5.288   1.918   0.543  1.00  0.00           C  
HETATM   28  C28 UNL     1       6.226   2.480   1.342  1.00  0.00           C  
HETATM   29  C29 UNL     1       6.796   3.773   1.012  1.00  0.00           C  
HETATM   30  C30 UNL     1       6.691   1.751   2.514  1.00  0.00           C  
HETATM   31  C31 UNL     1       8.231   1.613   2.470  1.00  0.00           C  
HETATM   32  C32 UNL     1       8.695   0.898   1.276  1.00  0.00           C  
HETATM   33  C33 UNL     1       9.642   1.312   0.503  1.00  0.00           C  
HETATM   34  C34 UNL     1      10.299   2.632   0.862  1.00  0.00           C  
HETATM   35  C35 UNL     1      10.206   0.659  -0.665  1.00  0.00           C  
HETATM   36  C36 UNL     1       9.734  -0.671  -1.101  1.00  0.00           C  
HETATM   37  C37 UNL     1       9.887  -1.810  -0.208  1.00  0.00           C  
HETATM   38  C38 UNL     1      10.717  -2.833  -0.427  1.00  0.00           C  
HETATM   39  C39 UNL     1      10.715  -3.912   0.634  1.00  0.00           C  
HETATM   40  C40 UNL     1      11.583  -2.961  -1.620  1.00  0.00           C  
HETATM   41  H1  UNL     1     -11.677   1.053  -1.742  1.00  0.00           H  
HETATM   42  H2  UNL     1     -12.641  -0.404  -2.254  1.00  0.00           H  
HETATM   43  H3  UNL     1     -13.479   1.100  -1.825  1.00  0.00           H  
HETATM   44  H4  UNL     1     -14.029   0.862   1.281  1.00  0.00           H  
HETATM   45  H5  UNL     1     -12.249   0.839   1.693  1.00  0.00           H  
HETATM   46  H6  UNL     1     -12.885   1.992   0.458  1.00  0.00           H  
HETATM   47  H7  UNL     1     -12.329  -1.514   1.219  1.00  0.00           H  
HETATM   48  H8  UNL     1     -11.597  -1.933  -1.812  1.00  0.00           H  
HETATM   49  H9  UNL     1     -12.624  -3.041  -0.932  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.269  -3.747  -0.920  1.00  0.00           H  
HETATM   51  H11 UNL     1     -10.999  -3.615   0.680  1.00  0.00           H  
HETATM   52  H12 UNL     1      -9.437  -1.025  -1.564  1.00  0.00           H  
HETATM   53  H13 UNL     1      -7.850  -1.686  -1.039  1.00  0.00           H  
HETATM   54  H14 UNL     1      -8.566  -0.239  -0.232  1.00  0.00           H  
HETATM   55  H15 UNL     1      -9.821  -2.963   2.145  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.725  -1.399   3.388  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.593  -2.580   2.833  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.823  -0.302   3.379  1.00  0.00           H  
HETATM   59  H19 UNL     1      -7.640   0.330   1.923  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.754   1.164   1.084  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.188   0.317   2.656  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.636   1.375   2.621  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.977  -2.078   0.256  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.501  -0.169   0.820  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.723  -1.875  -1.610  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.910  -0.859   1.209  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.300   0.724   0.480  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.353  -0.881   0.422  1.00  0.00           H  
HETATM   69  H29 UNL     1      -1.447  -0.990  -2.896  1.00  0.00           H  
HETATM   70  H30 UNL     1       0.363   0.384  -0.631  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.928   0.395  -3.528  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.399   0.807  -0.763  1.00  0.00           H  
HETATM   73  H33 UNL     1       2.303   1.506  -4.306  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.868   2.386  -4.344  1.00  0.00           H  
HETATM   75  H35 UNL     1       2.323   3.248  -3.898  1.00  0.00           H  
HETATM   76  H36 UNL     1       4.848   2.933  -2.466  1.00  0.00           H  
HETATM   77  H37 UNL     1       5.283   3.672  -0.782  1.00  0.00           H  
HETATM   78  H38 UNL     1       4.891   0.945   0.834  1.00  0.00           H  
HETATM   79  H39 UNL     1       7.414   3.656   0.090  1.00  0.00           H  
HETATM   80  H40 UNL     1       7.470   4.175   1.775  1.00  0.00           H  
HETATM   81  H41 UNL     1       5.983   4.519   0.776  1.00  0.00           H  
HETATM   82  H42 UNL     1       6.459   2.291   3.426  1.00  0.00           H  
HETATM   83  H43 UNL     1       6.278   0.741   2.574  1.00  0.00           H  
HETATM   84  H44 UNL     1       8.524   1.120   3.394  1.00  0.00           H  
HETATM   85  H45 UNL     1       8.627   2.689   2.481  1.00  0.00           H  
HETATM   86  H46 UNL     1       8.188  -0.049   0.979  1.00  0.00           H  
HETATM   87  H47 UNL     1      11.335   2.684   0.429  1.00  0.00           H  
HETATM   88  H48 UNL     1      10.459   2.615   1.990  1.00  0.00           H  
HETATM   89  H49 UNL     1       9.692   3.466   0.562  1.00  0.00           H  
HETATM   90  H50 UNL     1       9.970   1.385  -1.554  1.00  0.00           H  
HETATM   91  H51 UNL     1      11.336   0.665  -0.666  1.00  0.00           H  
HETATM   92  H52 UNL     1      10.197  -0.945  -2.100  1.00  0.00           H  
HETATM   93  H53 UNL     1       8.625  -0.581  -1.370  1.00  0.00           H  
HETATM   94  H54 UNL     1       9.286  -1.889   0.716  1.00  0.00           H  
HETATM   95  H55 UNL     1       9.691  -4.438   0.494  1.00  0.00           H  
HETATM   96  H56 UNL     1      11.533  -4.620   0.458  1.00  0.00           H  
HETATM   97  H57 UNL     1      10.804  -3.430   1.647  1.00  0.00           H  
HETATM   98  H58 UNL     1      11.033  -2.731  -2.573  1.00  0.00           H  
HETATM   99  H59 UNL     1      12.005  -3.989  -1.727  1.00  0.00           H  
HETATM  100  H60 UNL     1      12.439  -2.266  -1.545  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   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   30   31   82   83
CONECT   31   32   84   85
CONECT   32   33   33   86
CONECT   33   34   35
CONECT   34   87   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   38   94
CONECT   38   39   40
CONECT   39   95   96   97
CONECT   40   98   99  100
END

HMDB0036927
     RDKit          3D
7,7',8,8'-Tetrahydrolycopene
100 99  0  0  0  0  0  0  0  0999 V2000
  -12.5874    0.4648   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6350   -0.0105   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0386    0.9559    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2858   -1.2303    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8111   -2.2611   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6431   -2.9862   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5035   -2.1637    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7743   -1.2589   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1190   -2.2100    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1264   -1.6222    2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786   -0.6959    2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483   -0.5634    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897    0.6672    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.2657    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.9040    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -1.2297   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.6737   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.3510    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.5681   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.0585   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.5280   -2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    1.0725   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    1.9704   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    2.3040   -3.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    2.3243   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    2.6783   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    1.9176    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    2.4797    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955    3.7734    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913    1.7506    2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    1.6126    2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953    0.8985    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416    1.3116    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    2.6321    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062    0.6593   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345   -0.6706   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875   -1.8098   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7165   -2.8330   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -3.9122    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5832   -2.9608   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6774    1.0535   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6414   -0.4043   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4795    1.0997   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0295    0.8616    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2486    0.8393    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8852    1.9922    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3291   -1.5141    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5974   -1.9332   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6239   -3.0413   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2689   -3.7468   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9988   -3.6149    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4371   -1.0254   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8502   -1.6859   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658   -0.2393   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8212   -2.9633    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7245   -1.3987    3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5926   -2.5801    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8229   -0.3024    3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    0.3296    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    1.1637    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    0.3167    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    1.3748    2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -2.0783    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -0.1689    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.8750   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -0.8588    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    0.7236    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.8810    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.9901   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.3837   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.3950   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.8067   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.5057   -4.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676    2.3860   -4.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    3.2477   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.9325   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826    3.6724   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.9446    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139    3.6563    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702    4.1746    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834    4.5190    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    2.2914    3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    0.7409    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    1.1201    3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    2.6892    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -0.0489    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3346    2.6845    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4590    2.6146    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    3.4665    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9698    1.3846   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362    0.6653   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -0.9453   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248   -0.5807   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856   -1.8886    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909   -4.4380    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332   -4.6204    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8039   -3.4298    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328   -2.7309   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0052   -3.9891   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4387   -2.2660   -1.5448 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
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  1 41  1  0
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  5 48  1  0
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  6 50  1  0
  6 51  1  0
  8 52  1  0
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  8 54  1  0
  9 55  1  0
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 40100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	ChEBI
zeta-Carotene	ChEBI
Z-Carotene	Generator
Ζ-carotene	Generator
(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	HMDB
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene	HMDB
Carotene, zeta	HMDB
zeta Carotene	HMDB
7,7',8,8'-Tetrahydro-ψ,ψ-carotene	HMDB
7,7',8,8'-Tetrahydro-psi,psi-carotene	HMDB
all-trans-Ζ-carotene	HMDB
all-trans-zeta-Carotene	HMDB

Chemical Formula

C₄₀H₆₀

Average Molecular Weight

540.92

Monoisotopic Molecular Weight

540.469501932

IUPAC Name

(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

Traditional Name

all-trans-zeta-carotene

CAS Registry Number

13587-06-9

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\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/C40H60/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/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChI Key

BIWLELKAFXRPDE-WTXAYMOSSA-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

zeta-carotene (CHEBI:28068 )
C40 isoprenoids (tetraterpenes) (C05430 )
Carotenoids (C05430 )
C40 isoprenoids (tetraterpenes) (LMPR01070256 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	42 - 46 °C	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	0.00034 g/L	ALOGPS
logP	9.38	ALOGPS
logP	12.66	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	18	ChemAxon
Refractivity	195.57 m³·mol⁻¹	ChemAxon
Polarizability	74.1 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]+	242.345	31661259
DarkChem	[M-H]-	238.727	31661259
DeepCCS	[M+H]+	246.366	30932474
DeepCCS	[M-H]-	244.154	30932474
DeepCCS	[M-2H]-	277.393	30932474
DeepCCS	[M+Na]+	252.209	30932474
AllCCS	[M+H]+	240.8	32859911
AllCCS	[M+H-H2O]+	239.2	32859911
AllCCS	[M+NH4]+	242.2	32859911
AllCCS	[M+Na]+	242.7	32859911
AllCCS	[M-H]-	232.0	32859911
AllCCS	[M+Na-2H]-	234.3	32859911
AllCCS	[M+HCOO]-	237.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,7',8,8'-Tetrahydrolycopene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C	4530.5	Standard polar	33892256
7,7',8,8'-Tetrahydrolycopene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C	4119.7	Standard non polar	33892256
7,7',8,8'-Tetrahydrolycopene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C	3887.5	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 - 7,7',8,8'-Tetrahydrolycopene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n0-5502940000-bb1e3169b0641a886fa4	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 20V, Positive-QTOF	splash10-0006-0893170000-6badca3ba807876f8a1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 20V, Positive-QTOF	splash10-0pcd-1931110000-d4f0ccdc2f953316f644	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 10V, Positive-QTOF	splash10-0006-0332490000-cfe2889a57c88b0d9a44	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 20V, Positive-QTOF	splash10-0f6x-1796610000-7f199dec385d10fdc098	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 40V, Positive-QTOF	splash10-014u-3597700000-e69cd9b795a28638b4ea	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 10V, Negative-QTOF	splash10-000i-0000090000-54a6d8ae4943c8804854	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 20V, Negative-QTOF	splash10-000i-0000090000-b13785ebbc2ad75ce701	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 40V, Negative-QTOF	splash10-00di-1876690000-13840090eca960df109c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 10V, Positive-QTOF	splash10-000f-2234980000-722f244f35ef9812e005	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 20V, Positive-QTOF	splash10-00nb-1120900000-e9a6ed7c00be91f8f84e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 40V, Positive-QTOF	splash10-06a0-1324900000-69637db0c258d5147981	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 10V, Negative-QTOF	splash10-000i-0000090000-16666469763966a2b756	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 20V, Negative-QTOF	splash10-000i-0152290000-8dacd9b52a7b3351c672	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydrolycopene 40V, Negative-QTOF	splash10-0600-1401910000-e413cc1fb56991a91fc0	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 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

Zeta-Carotene

METLIN ID

Not Available

PubChem Compound

5280788

PDB ID

Not Available

ChEBI ID

28068

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 ]
Khachik F, Spangler CJ, Smith JC Jr, Canfield LM, Steck A, Pfander H: Identification, quantification, and relative concentrations of carotenoids and their metabolites in human milk and serum. Anal Chem. 1997 May 15;69(10):1873-81. [PubMed:9164160 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7,7',8,8'-Tetrahydrolycopene (HMDB0036927)

MOL for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

3D MOL for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

3D SDF for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

3D-SDF for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

PDB for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

3D PDB for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

SMILES for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

INCHI for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

Structure for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

3D Structure for HMDB0036927 (7,7',8,8'-Tetrahydrolycopene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra