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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:32 UTC

Update Date

2022-03-07 02:49:12 UTC

HMDB ID

HMDB0002020

Secondary Accession Numbers

HMDB02020

Metabolite Identification

Common Name

3'-Hydroxy-e,e-caroten-3-one

Description

3'-hydroxy-Caroten-3-one 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 02231219192D          

 42 43  0  0  0  0            999 V2000
   -3.5724   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
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 40 34  1  0  0  0  0
 41 38  1  0  0  0  0
 42 35  1  0  0  0  0
M  END

HMDB0002020
     RDKit          3D
3'-Hydroxy-e,e-caroten-3-one
 96 97  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02231219192D          

 42 43  0  0  0  0            999 V2000
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   -3.0117   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 41 38  1  0  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002020

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,37-38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
OTHWKRBAHPOBSP-DKLMTRRASA-N

> <FORMULA>
C40H54O2

> <MOLECULAR_WEIGHT>
566.8556

> <EXACT_MASS>
566.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.4624509298402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
9.161113103333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3913982115491415

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
194.27860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxy-e,e-caroten-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0002020
     RDKit          3D
3'-Hydroxy-e,e-caroten-3-one
 96 97  0  0  0  0  0  0  0  0999 V2000
  -13.7718   -0.2913    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4192   -0.5392    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1476   -1.6707    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6276    0.3535    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3105    0.2769    1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2289    3.5133   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
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  7 10  1  0
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 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
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 29 30  1  0
 29 31  1  0
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 34 35  1  0
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 10  2  1  0
 40 33  1  0
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  1 44  1  0
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  6 47  1  0
  6 48  1  0
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  8 50  1  0
  8 51  1  0
  9 52  1  0
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 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  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      -6.668 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.167 -12.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.622 -13.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669 -13.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.167  12.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.622  13.450   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  13.090   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002   8.470   0.000  0.00  0.00           C+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1   11                                                  
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   34   35                                                  
CONECT   33   29                                                            
CONECT   34   32   37   39   40                                             
CONECT   35   32   36   42                                                  
CONECT   36   35   38                                                       
CONECT   37   34                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   34                                                       
CONECT   40   34                                                            
CONECT   41   38                                                            
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0002020
HETATM    1  C1  UNL     1     -13.772  -0.291   1.258  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.419  -0.539   0.698  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.148  -1.671   0.093  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.736  -1.724  -0.408  1.00  0.00           C  
HETATM    5  O1  UNL     1     -10.119  -2.786  -0.234  1.00  0.00           O  
HETATM    6  C5  UNL     1     -10.196  -0.550  -1.059  1.00  0.00           C  
HETATM    7  C6  UNL     1     -10.851   0.712  -0.539  1.00  0.00           C  
HETATM    8  C7  UNL     1     -12.120   0.893  -1.393  1.00  0.00           C  
HETATM    9  C8  UNL     1     -10.072   1.963  -0.738  1.00  0.00           C  
HETATM   10  C9  UNL     1     -11.366   0.475   0.892  1.00  0.00           C  
HETATM   11  C10 UNL     1     -10.312  -0.239   1.706  1.00  0.00           C  
HETATM   12  C11 UNL     1      -9.067  -0.202   1.399  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.992  -0.865   2.090  1.00  0.00           C  
HETATM   14  C13 UNL     1      -8.107  -1.600   3.334  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.799  -0.685   1.574  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.498  -1.196   1.975  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.451  -0.791   1.327  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.082  -1.137   1.499  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.463  -2.203   2.298  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.214  -0.449   0.697  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.812  -0.658   0.736  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.024   0.100  -0.103  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.367  -0.029  -0.149  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.541  -0.132  -0.194  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.296  -1.432   1.144  1.00  0.00           C  
HETATM   26  C25 UNL     1       3.910  -0.313  -0.182  1.00  0.00           C  
HETATM   27  C26 UNL     1       4.711   0.431  -1.022  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.139   0.169  -0.935  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.025   0.908  -1.658  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.511   1.951  -2.507  1.00  0.00           C  
HETATM   31  C30 UNL     1       8.440   0.550  -1.403  1.00  0.00           C  
HETATM   32  C31 UNL     1       9.472   1.180  -1.863  1.00  0.00           C  
HETATM   33  C32 UNL     1      10.906   0.945  -1.682  1.00  0.00           C  
HETATM   34  C33 UNL     1      11.121   2.059  -0.510  1.00  0.00           C  
HETATM   35  C34 UNL     1      11.471   3.399  -0.970  1.00  0.00           C  
HETATM   36  C35 UNL     1      10.960   1.661   0.666  1.00  0.00           C  
HETATM   37  C36 UNL     1      10.628   0.353   1.200  1.00  0.00           C  
HETATM   38  O2  UNL     1       9.310   0.277   1.592  1.00  0.00           O  
HETATM   39  C37 UNL     1      11.020  -0.742   0.246  1.00  0.00           C  
HETATM   40  C38 UNL     1      11.500  -0.228  -1.065  1.00  0.00           C  
HETATM   41  C39 UNL     1      12.998   0.178  -0.790  1.00  0.00           C  
HETATM   42  C40 UNL     1      11.617  -1.369  -2.044  1.00  0.00           C  
HETATM   43  H1  UNL     1     -14.044   0.796   1.162  1.00  0.00           H  
HETATM   44  H2  UNL     1     -13.831  -0.509   2.325  1.00  0.00           H  
HETATM   45  H3  UNL     1     -14.529  -0.866   0.738  1.00  0.00           H  
HETATM   46  H4  UNL     1     -12.794  -2.492  -0.071  1.00  0.00           H  
HETATM   47  H5  UNL     1      -9.116  -0.525  -1.208  1.00  0.00           H  
HETATM   48  H6  UNL     1     -10.572  -0.609  -2.150  1.00  0.00           H  
HETATM   49  H7  UNL     1     -12.205   1.978  -1.554  1.00  0.00           H  
HETATM   50  H8  UNL     1     -13.020   0.511  -0.946  1.00  0.00           H  
HETATM   51  H9  UNL     1     -11.943   0.477  -2.416  1.00  0.00           H  
HETATM   52  H10 UNL     1     -10.603   2.726  -1.410  1.00  0.00           H  
HETATM   53  H11 UNL     1     -10.005   2.546   0.221  1.00  0.00           H  
HETATM   54  H12 UNL     1      -9.101   1.854  -1.267  1.00  0.00           H  
HETATM   55  H13 UNL     1     -11.644   1.404   1.354  1.00  0.00           H  
HETATM   56  H14 UNL     1     -10.629  -0.814   2.550  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.851   0.516   0.577  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.114  -2.002   3.674  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.807  -2.449   3.273  1.00  0.00           H  
HETATM   60  H18 UNL     1      -8.407  -0.894   4.163  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.811  -0.017   0.677  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.358  -1.907   2.769  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.701  -0.049   0.512  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.259  -2.960   2.624  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.874  -2.830   1.545  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.809  -1.900   3.117  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.626   0.288   0.031  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.308  -1.355   1.341  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.610   0.825  -0.691  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.479   0.944  -1.210  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.950  -0.719   1.846  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.312  -1.721   1.202  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.688  -2.033   0.565  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.475  -1.000   0.460  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.200   1.102  -1.662  1.00  0.00           H  
HETATM   76  H34 UNL     1       6.528  -0.586  -0.305  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.984   1.584  -3.421  1.00  0.00           H  
HETATM   78  H36 UNL     1       7.340   2.615  -2.830  1.00  0.00           H  
HETATM   79  H37 UNL     1       5.801   2.633  -1.932  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.655  -0.337  -0.845  1.00  0.00           H  
HETATM   81  H39 UNL     1       9.214   2.031  -2.540  1.00  0.00           H  
HETATM   82  H40 UNL     1      11.503   1.369  -2.478  1.00  0.00           H  
HETATM   83  H41 UNL     1      11.229   3.513  -2.043  1.00  0.00           H  
HETATM   84  H42 UNL     1      12.601   3.501  -0.895  1.00  0.00           H  
HETATM   85  H43 UNL     1      11.018   4.199  -0.344  1.00  0.00           H  
HETATM   86  H44 UNL     1      11.070   2.446   1.476  1.00  0.00           H  
HETATM   87  H45 UNL     1      11.216   0.216   2.164  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.929  -0.643   1.504  1.00  0.00           H  
HETATM   89  H47 UNL     1      11.868  -1.298   0.766  1.00  0.00           H  
HETATM   90  H48 UNL     1      10.241  -1.489   0.136  1.00  0.00           H  
HETATM   91  H49 UNL     1      13.248  -0.301   0.195  1.00  0.00           H  
HETATM   92  H50 UNL     1      13.638  -0.274  -1.562  1.00  0.00           H  
HETATM   93  H51 UNL     1      13.081   1.249  -0.676  1.00  0.00           H  
HETATM   94  H52 UNL     1      10.968  -1.234  -2.924  1.00  0.00           H  
HETATM   95  H53 UNL     1      11.370  -2.353  -1.528  1.00  0.00           H  
HETATM   96  H54 UNL     1      12.641  -1.534  -2.431  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   10
CONECT    3    4   46
CONECT    4    5    5    6
CONECT    6    7   47   48
CONECT    7    8    9   10
CONECT    8   49   50   51
CONECT    9   52   53   54
CONECT   10   11   55
CONECT   11   12   12   56
CONECT   12   13   57
CONECT   13   14   15   15
CONECT   14   58   59   60
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   63
CONECT   18   19   20   20
CONECT   19   64   65   66
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   69
CONECT   23   24   24   70
CONECT   24   25   26
CONECT   25   71   72   73
CONECT   26   27   27   74
CONECT   27   28   75
CONECT   28   29   29   76
CONECT   29   30   31
CONECT   30   77   78   79
CONECT   31   32   32   80
CONECT   32   33   81
CONECT   33   34   40   82
CONECT   34   35   36   36
CONECT   35   83   84   85
CONECT   36   37   86
CONECT   37   38   39   87
CONECT   38   88
CONECT   39   40   89   90
CONECT   40   41   42
CONECT   41   91   92   93
CONECT   42   94   95   96
END

HMDB0002020
     RDKit          3D
3'-Hydroxy-e,e-caroten-3-one
 96 97  0  0  0  0  0  0  0  0999 V2000
  -13.7718   -0.2913    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4192   -0.5392    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1476   -1.6707    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7357   -1.7237   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1195   -2.7855   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1956   -0.5504   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8510    0.7121   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1202    0.8929   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0721    1.9629   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3662    0.4747    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3118   -0.2394    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0668   -0.2019    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9915   -0.8654    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1070   -1.5995    3.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -0.6851    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -1.1958    1.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -0.7913    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -1.1372    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -2.2029    2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -0.4486    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.6576    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.0997   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -0.0287   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.1316   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.4319    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.3128   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    0.4314   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    0.1694   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248    0.9085   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    1.9507   -2.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    0.5505   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721    1.1803   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    0.9451   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1212    2.0594   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    3.3989   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603    1.6614    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6276    0.3535    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3105    0.2769    1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199   -0.7421    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4999   -0.2275   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9980    0.1782   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6167   -1.3691   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0437    0.7962    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8310   -0.5092    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5290   -0.8655    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7941   -2.4922   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1155   -0.5253   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5717   -0.6090   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2050    1.9784   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0195    0.5114   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9427    0.4765   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6026    2.7261   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0047    2.5457    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1011    1.8535   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6439    1.4039    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6293   -0.8139    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8513    0.5164    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143   -2.0023    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8070   -2.4491    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4069   -0.8942    4.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109   -0.0172    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -1.9066    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   -0.0491    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -2.9599    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -2.8296    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.8999    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.2880    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -1.3547    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    0.8250   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791    0.9439   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.7195    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.7215    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -2.0329    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -0.9998    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1025   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275   -0.5859   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    1.5838   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395    2.6152   -2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.6326   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -0.3371   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2142    2.0314   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032    1.3689   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2289    3.5133   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6012    3.5013   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    4.1994   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0701    2.4457    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2161    0.2156    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288   -0.6431    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676   -1.2982    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -1.4885    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2477   -0.3014    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6384   -0.2740   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813    1.2491   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9682   -1.2338   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3701   -2.3531   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413   -1.5344   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₂

Average Molecular Weight

566.8556

Monoisotopic Molecular Weight

566.412380972

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

3'-hydroxy-e,e-caroten-3-one

CAS Registry Number

140460-59-9

SMILES

C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,37-38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChI Key

OTHWKRBAHPOBSP-DKLMTRRASA-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
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002020)

Source

Endogenous

Endogenous (HMDB: HMDB0002020)

Animal

Animal (HMDB: HMDB0002020)

Exogenous

Food

Food (HMDB: HMDB0002020)

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)

Exogenous (HMDB: HMDB0002020)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002020)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002020)

Lipid metabolism pathway (HMDB: HMDB0002020)

Cellular process

Cell signaling (HMDB: HMDB0002020)

Biochemical process

Lipid transport (HMDB: HMDB0002020)

Role

Biological role

Energy source (HMDB: HMDB0002020)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0002020)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002020)

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	0.933	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00069 g/L	ALOGPS
logP	8.4	ALOGPS
logP	9.16	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.28 m³·mol⁻¹	ChemAxon
Polarizability	72.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	249.371	31661259
DarkChem	[M-H]-	245.289	31661259
DeepCCS	[M+H]+	256.197	30932474
DeepCCS	[M-H]-	254.372	30932474
DeepCCS	[M-2H]-	287.615	30932474
DeepCCS	[M+Na]+	261.803	30932474
AllCCS	[M+H]+	257.1	32859911
AllCCS	[M+H-H2O]+	255.3	32859911
AllCCS	[M+NH4]+	258.7	32859911
AllCCS	[M+Na]+	259.2	32859911
AllCCS	[M-H]-	227.6	32859911
AllCCS	[M+Na-2H]-	231.0	32859911
AllCCS	[M+HCOO]-	234.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-e,e-caroten-3-one	C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C	6340.2	Standard polar	33892256
3'-Hydroxy-e,e-caroten-3-one	C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C	4514.8	Standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one	C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C	4451.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-e,e-caroten-3-one,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C)CC1(C)C	4786.2	Semi standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C	4732.2	Semi standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C)CC1(C)C	4656.6	Semi standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C)CC1(C)C	4372.1	Standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C)CC1(C)C	4542.2	Standard polar	33892256
3'-Hydroxy-e,e-caroten-3-one,1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4998.3	Semi standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C	4931.9	Semi standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	5099.6	Semi standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4788.7	Standard non polar	33892256
3'-Hydroxy-e,e-caroten-3-one,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4659.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uds-3100190000-ae79030407954c20efbb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2000029000-1724b72b54f0a0265adc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one GC-MS ("3'-Hydroxy-e,e-caroten-3-one,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one GC-MS (TBDMS_1_2) - 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 - 3'-Hydroxy-e,e-caroten-3-one 10V, Positive-QTOF	splash10-00kb-0211290000-6c8c2ef385da7bfc5304	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 20V, Positive-QTOF	splash10-03dj-0954610000-6d45cfe85a5fbda34f2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 40V, Positive-QTOF	splash10-0c11-5498740000-c86d669a809b693948b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 10V, Negative-QTOF	splash10-014i-0000090000-242a96fa86c49ca4da5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 20V, Negative-QTOF	splash10-014i-0000090000-81bb2029832dac6acaf2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 40V, Negative-QTOF	splash10-0002-0412690000-b30d6768c5d3f0884ef1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 10V, Positive-QTOF	splash10-01rb-0241930000-d4f1259d132530bf20c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 20V, Positive-QTOF	splash10-000m-0113910000-b6a3cbb923da373b495d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 40V, Positive-QTOF	splash10-01p2-0179400000-cdffbe85fcce729b424b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 10V, Negative-QTOF	splash10-014i-0202090000-08b0f9080377abbe8149	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 20V, Negative-QTOF	splash10-014s-0415490000-3eeb135608330987b334	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-e,e-caroten-3-one 40V, Negative-QTOF	splash10-00dj-0419200000-880299cdb4af7de054b4	2021-09-24	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

FDB022800

KNApSAcK ID

Not Available

Chemspider ID

35013040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14409079

PDB ID

Not Available

ChEBI ID

145962

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 3'-Hydroxy-e,e-caroten-3-one (HMDB0002020)

MOL for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

3D MOL for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

3D SDF for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

3D-SDF for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

PDB for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

3D PDB for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

SMILES for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

INCHI for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

Structure for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

3D Structure for HMDB0002020 (3'-Hydroxy-e,e-caroten-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra