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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:07 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002746

Secondary Accession Numbers

HMDB02746

Metabolite Identification

Common Name

cis-5,6-Dihydro-5,6-dihydroxy-carotene

Description

cis-5,6-dihydro-5,6-dihydroxy-Carotene 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 synthesise 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

  Mrv0541 02231219352D          

 42 41  0  0  0  0            999 V2000
   12.9409   -5.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2263   -6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2263   -7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9409   -7.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9409   -8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6553   -8.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 41 39  1  0  0  0  0
 42 33  1  0  0  0  0
M  END

HMDB0002746
     RDKit          3D
cis-5,6-Dihydro-5,6-dihydroxy-carotene
100 99  0  0  0  0  0  0  0  0999 V2000
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 42100  1  0
M  END

  Mrv0541 02231219352D          

 42 41  0  0  0  0            999 V2000
   12.9409   -5.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2263   -6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6553   -8.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3697   -8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3697  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842  -11.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0842  -12.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987  -12.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987  -13.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5132  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3711  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6566  -12.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3711  -12.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3711  -11.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0855  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0855  -10.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000  -11.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000   -9.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000   -8.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5145   -8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0855   -8.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289   -7.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1019   -7.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5145   -6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1019   -6.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5145   -5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1019   -4.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3395   -5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9269   -9.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
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 14 12  2  0  0  0  0
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 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002746

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11-,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+

> <INCHI_KEY>
BMVRDJXDSMPZGO-POVXXGCKSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.8873

> <EXACT_MASS>
570.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
74.0602755319417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
10.025254198666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.954433501881738

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.467540133550418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403162614522314

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
199.92260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002746
     RDKit          3D
cis-5,6-Dihydro-5,6-dihydroxy-carotene
100 99  0  0  0  0  0  0  0  0999 V2000
  -14.1338   -1.1700    4.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3456   -1.0382    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3387    0.3584    2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5562   -1.9731    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8969   -1.4641    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4878   -2.0573    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7095   -0.8328    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0090   -0.2351   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618    0.3901   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 51  1  0
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.156 -11.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.822 -11.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.489 -11.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.822 -13.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.156 -14.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.156 -15.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.490 -16.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.823 -15.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.490 -18.008   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.823 -18.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.823 -20.318   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.157 -21.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.491 -20.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.157 -22.628   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.491 -23.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.491 -24.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.825 -25.708   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.158 -24.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.825 -27.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.158 -28.018   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.492 -27.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.492 -25.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.826 -24.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.159 -25.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.826 -23.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.159 -22.628   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.159 -21.088   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.493 -20.318   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.493 -18.778   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.827 -21.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.827 -18.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.827 -16.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.160 -15.698   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      37.493 -15.698   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      41.494 -14.928   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      39.390 -14.365   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.160 -13.031   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.390 -11.697   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.160 -10.364   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.390  -9.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.700 -10.364   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.930 -17.032   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   35   36   42                                             
CONECT   34   32                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0002746
HETATM    1  C1  UNL     1     -14.134  -1.170   4.400  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.346  -1.038   3.207  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.339   0.358   2.525  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.556  -1.973   2.630  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.897  -1.464   1.356  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.488  -2.057   1.286  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.833  -1.484   0.066  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.466  -1.588  -1.253  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.709  -0.833   0.153  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.009  -0.235  -0.980  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.862   0.390  -0.912  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.287   0.945  -2.136  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.945   0.845  -3.448  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.102   1.552  -2.066  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.457   2.167  -3.263  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.222   2.620  -3.020  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.318   3.293  -3.870  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.631   3.926  -5.196  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.041   3.474  -3.446  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.015   4.152  -4.169  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.259   4.206  -3.773  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.712   3.527  -2.609  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.341   3.189  -1.771  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.718   4.316  -2.265  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.160   2.945  -0.509  1.00  0.00           C  
HETATM   26  C26 UNL     1       3.777   1.765  -0.503  1.00  0.00           C  
HETATM   27  C27 UNL     1       4.605   1.182   0.497  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.223   0.059   0.423  1.00  0.00           C  
HETATM   29  C29 UNL     1       5.119  -0.761  -0.830  1.00  0.00           C  
HETATM   30  C30 UNL     1       6.000  -0.535   1.541  1.00  0.00           C  
HETATM   31  C31 UNL     1       6.609  -1.685   1.340  1.00  0.00           C  
HETATM   32  C32 UNL     1       7.421  -2.430   2.320  1.00  0.00           C  
HETATM   33  O1  UNL     1       7.899  -3.647   1.786  1.00  0.00           O  
HETATM   34  C33 UNL     1       8.491  -1.551   2.861  1.00  0.00           C  
HETATM   35  C34 UNL     1       9.216  -2.307   3.971  1.00  0.00           C  
HETATM   36  O2  UNL     1       7.912  -0.404   3.480  1.00  0.00           O  
HETATM   37  C35 UNL     1       9.447  -0.972   1.841  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.199  -1.957   1.012  1.00  0.00           C  
HETATM   39  C37 UNL     1      11.657  -1.518   0.950  1.00  0.00           C  
HETATM   40  C38 UNL     1      12.611  -2.336   1.358  1.00  0.00           C  
HETATM   41  C39 UNL     1      12.306  -3.705   1.879  1.00  0.00           C  
HETATM   42  C40 UNL     1      14.031  -1.834   1.355  1.00  0.00           C  
HETATM   43  H1  UNL     1     -14.765  -0.226   4.578  1.00  0.00           H  
HETATM   44  H2  UNL     1     -13.502  -1.307   5.331  1.00  0.00           H  
HETATM   45  H3  UNL     1     -14.924  -1.966   4.433  1.00  0.00           H  
HETATM   46  H4  UNL     1     -13.420   0.276   1.437  1.00  0.00           H  
HETATM   47  H5  UNL     1     -14.205   0.902   2.934  1.00  0.00           H  
HETATM   48  H6  UNL     1     -12.401   0.858   2.882  1.00  0.00           H  
HETATM   49  H7  UNL     1     -12.364  -2.904   3.009  1.00  0.00           H  
HETATM   50  H8  UNL     1     -12.528  -1.720   0.530  1.00  0.00           H  
HETATM   51  H9  UNL     1     -11.730  -0.349   1.451  1.00  0.00           H  
HETATM   52  H10 UNL     1     -10.505  -3.121   1.340  1.00  0.00           H  
HETATM   53  H11 UNL     1      -9.972  -1.643   2.188  1.00  0.00           H  
HETATM   54  H12 UNL     1     -10.480  -0.549  -1.674  1.00  0.00           H  
HETATM   55  H13 UNL     1     -11.508  -1.974  -1.191  1.00  0.00           H  
HETATM   56  H14 UNL     1      -9.914  -2.222  -1.964  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.244  -0.728   1.132  1.00  0.00           H  
HETATM   58  H16 UNL     1      -8.527  -0.320  -1.971  1.00  0.00           H  
HETATM   59  H17 UNL     1      -6.348   0.498   0.026  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.151   0.838  -4.205  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.423  -0.181  -3.571  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.768   1.548  -3.559  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.664   1.577  -1.104  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.859   2.288  -4.191  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.901   2.472  -1.953  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.073   3.463  -6.031  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.280   4.999  -5.085  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.697   3.869  -5.463  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.869   3.102  -2.446  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.265   4.689  -5.117  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.918   4.814  -4.433  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.738   2.646  -2.437  1.00  0.00           H  
HETATM   73  H31 UNL     1       3.514   4.216  -3.302  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.470   3.659  -1.882  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.390   5.123  -1.723  1.00  0.00           H  
HETATM   76  H34 UNL     1       3.259   3.598   0.262  1.00  0.00           H  
HETATM   77  H35 UNL     1       3.534   1.160  -1.410  1.00  0.00           H  
HETATM   78  H36 UNL     1       4.748   1.743   1.443  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.632  -0.248  -1.642  1.00  0.00           H  
HETATM   80  H38 UNL     1       4.860  -1.788  -0.667  1.00  0.00           H  
HETATM   81  H39 UNL     1       6.224  -0.770  -1.175  1.00  0.00           H  
HETATM   82  H40 UNL     1       6.027  -0.045   2.478  1.00  0.00           H  
HETATM   83  H41 UNL     1       6.506  -2.143   0.341  1.00  0.00           H  
HETATM   84  H42 UNL     1       6.785  -2.768   3.183  1.00  0.00           H  
HETATM   85  H43 UNL     1       7.165  -4.106   1.293  1.00  0.00           H  
HETATM   86  H44 UNL     1       9.042  -3.410   3.803  1.00  0.00           H  
HETATM   87  H45 UNL     1      10.293  -2.082   4.046  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.736  -2.045   4.923  1.00  0.00           H  
HETATM   89  H47 UNL     1       8.603   0.289   3.530  1.00  0.00           H  
HETATM   90  H48 UNL     1      10.099  -0.192   2.233  1.00  0.00           H  
HETATM   91  H49 UNL     1       8.744  -0.374   1.128  1.00  0.00           H  
HETATM   92  H50 UNL     1      10.076  -2.988   1.133  1.00  0.00           H  
HETATM   93  H51 UNL     1       9.896  -1.759  -0.111  1.00  0.00           H  
HETATM   94  H52 UNL     1      11.937  -0.540   0.577  1.00  0.00           H  
HETATM   95  H53 UNL     1      12.893  -3.748   2.860  1.00  0.00           H  
HETATM   96  H54 UNL     1      12.802  -4.451   1.225  1.00  0.00           H  
HETATM   97  H55 UNL     1      11.289  -3.912   2.103  1.00  0.00           H  
HETATM   98  H56 UNL     1      14.645  -2.320   0.618  1.00  0.00           H  
HETATM   99  H57 UNL     1      14.350  -2.060   2.432  1.00  0.00           H  
HETATM  100  H58 UNL     1      14.055  -0.756   1.201  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4    4
CONECT    3   46   47   48
CONECT    4    5   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8    9    9
CONECT    8   54   55   56
CONECT    9   10   57
CONECT   10   11   11   58
CONECT   11   12   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   31   82
CONECT   31   32   83
CONECT   32   33   34   84
CONECT   33   85
CONECT   34   35   36   37
CONECT   35   86   87   88
CONECT   36   89
CONECT   37   38   90   91
CONECT   38   39   92   93
CONECT   39   40   40   94
CONECT   40   41   42
CONECT   41   95   96   97
CONECT   42   98   99  100
END

HMDB0002746
     RDKit          3D
cis-5,6-Dihydro-5,6-dihydroxy-carotene
100 99  0  0  0  0  0  0  0  0999 V2000
  -14.1338   -1.1700    4.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3456   -1.0382    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3387    0.3584    2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5562   -1.9731    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8969   -1.4641    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4878   -2.0573    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8329   -1.4838    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4661   -1.5878   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7095   -0.8328    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0090   -0.2351   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618    0.3901   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    0.9452   -2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452    0.8450   -3.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021    1.5516   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    2.1670   -3.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    2.6201   -3.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    3.2930   -3.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    3.9259   -5.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    3.4743   -3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    4.1525   -4.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    4.2064   -3.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    3.5273   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    3.1892   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    4.3164   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    2.9445   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7650   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    1.1822    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.0595    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -0.7614   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.5345    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -1.6846    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.4300    2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986   -3.6469    1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909   -1.5507    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -2.3066    3.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122   -0.4041    3.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4467   -0.9716    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990   -1.9568    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6568   -1.5182    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   -2.3361    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3062   -3.7055    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0312   -1.8337    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7650   -0.2263    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5021   -1.3069    5.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9239   -1.9658    4.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4196    0.2756    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5055   -3.1208    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5271   -0.3200   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1512    0.8382   -4.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7684    1.5479   -3.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643    1.5768   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    2.2878   -4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    2.4721   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    3.4634   -6.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    4.9992   -5.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    3.8692   -5.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    3.1022   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7384    2.6458   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    4.2157   -3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    3.6590   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    5.1229   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    3.5977    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    1.1597   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.7433    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.2479   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -1.7881   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -0.7696   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -0.0452    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -2.1431    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -2.7684    3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -4.1057    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -3.4104    3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   -2.0820    4.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357   -2.0450    4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030    0.2886    3.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0988   -0.1925    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443   -0.3736    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0761   -2.9877    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962   -1.7587   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9370   -0.5403    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8926   -3.7477    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8025   -4.4513    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -3.9122    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6448   -2.3201    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3503   -2.0602    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550   -0.7556    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₂

Average Molecular Weight

570.8873

Monoisotopic Molecular Weight

570.4436811

IUPAC Name

(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

Traditional Name

(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

CAS Registry Number

143167-26-4

SMILES

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

InChI Identifier

InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11-,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+

InChI Key

BMVRDJXDSMPZGO-POVXXGCKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002746)
Membrane (HMDB: HMDB0002746)

Source

Exogenous

Exogenous (HMDB: HMDB0002746)

Food

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)

Endogenous

Endogenous (HMDB: HMDB0002746)

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	0.00058 g/L	ALOGPS
logP	8.16	ALOGPS
logP	10.03	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.47	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	199.92 m³·mol⁻¹	ChemAxon
Polarizability	74.06 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]+	253.679	31661259
DarkChem	[M-H]-	247.433	31661259
DeepCCS	[M+H]+	254.009	30932474
DeepCCS	[M-H]-	252.184	30932474
DeepCCS	[M-2H]-	285.426	30932474
DeepCCS	[M+Na]+	259.636	30932474
AllCCS	[M+H]+	249.9	32859911
AllCCS	[M+H-H2O]+	248.3	32859911
AllCCS	[M+NH4]+	251.4	32859911
AllCCS	[M+Na]+	251.8	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	230.1	32859911
AllCCS	[M+HCOO]-	234.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-5,6-Dihydro-5,6-dihydroxy-carotene	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)C(C)(O)CCC=C(C)C	5918.0	Standard polar	33892256
cis-5,6-Dihydro-5,6-dihydroxy-carotene	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)C(C)(O)CCC=C(C)C	4490.2	Standard non polar	33892256
cis-5,6-Dihydro-5,6-dihydroxy-carotene	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)C(C)(O)CCC=C(C)C	4137.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-5,6-Dihydro-5,6-dihydroxy-carotene,1TMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(O[Si](C)(C)C)C(C)(O)CCC=C(C)C	4561.9	Semi standard non polar	33892256
cis-5,6-Dihydro-5,6-dihydroxy-carotene,1TMS,isomer #2	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(O)C(C)(CCC=C(C)C)O[Si](C)(C)C	4601.0	Semi standard non polar	33892256
cis-5,6-Dihydro-5,6-dihydroxy-carotene,2TMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(O[Si](C)(C)C)C(C)(CCC=C(C)C)O[Si](C)(C)C	4540.5	Semi standard non polar	33892256
cis-5,6-Dihydro-5,6-dihydroxy-carotene,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(O[Si](C)(C)C(C)(C)C)C(C)(O)CCC=C(C)C	4774.0	Semi standard non polar	33892256
cis-5,6-Dihydro-5,6-dihydroxy-carotene,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(O)C(C)(CCC=C(C)C)O[Si](C)(C)C(C)(C)C	4805.4	Semi standard non polar	33892256
cis-5,6-Dihydro-5,6-dihydroxy-carotene,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(O[Si](C)(C)C(C)(C)C)C(C)(CCC=C(C)C)O[Si](C)(C)C(C)(C)C	5006.3	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 - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-4400960000-7804cec230faeff84347	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS (1 TMS) - 70eV, Positive	splash10-00or-6200094000-63666c77eb49c2a265a3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS ("cis-5,6-Dihydro-5,6-dihydroxy-carotene,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - cis-5,6-Dihydro-5,6-dihydroxy-carotene 10V, Positive-QTOF	splash10-0fmi-0211190000-501682dbf4cf6ac9a220	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 20V, Positive-QTOF	splash10-0f7n-2967770000-3431ab39962a7287e527	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 40V, Positive-QTOF	splash10-0a4i-4934640000-f6be4d89248f6a138a53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 10V, Negative-QTOF	splash10-014i-0100190000-3528297f5dcb8483b718	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 20V, Negative-QTOF	splash10-02t9-0400690000-5f6becf90fc94e929150	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 40V, Negative-QTOF	splash10-0fmi-9703830000-f95fe6c5a69a314c714e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 10V, Positive-QTOF	splash10-0g6s-0313490000-4b1d003a4ddf9f51171c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 20V, Positive-QTOF	splash10-001i-9201520000-bd148a55c8ec610acb0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 40V, Positive-QTOF	splash10-00lr-9404410000-c74d1a1f173425af67c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 10V, Negative-QTOF	splash10-014i-0000090000-b6eba3cab78c97352d7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 20V, Negative-QTOF	splash10-014r-0714790000-8fb14cb8499d613f792b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-5,6-Dihydro-5,6-dihydroxy-carotene 40V, Negative-QTOF	splash10-0udr-0402960000-0236b46fd2edb63d6567	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023059

KNApSAcK ID

Not Available

Chemspider ID

35013046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477757

PDB ID

Not Available

ChEBI ID

Not Available

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 cis-5,6-Dihydro-5,6-dihydroxy-carotene (HMDB0002746)

MOL for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D MOL for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D SDF for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D-SDF for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

PDB for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D PDB for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

SMILES for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

INCHI for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

Structure for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

3D Structure for HMDB0002746 (cis-5,6-Dihydro-5,6-dihydroxy-carotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra