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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:36:07 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040970

Secondary Accession Numbers

HMDB40970

Metabolite Identification

Common Name

(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione

Description

(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 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. Based on a literature review a small amount of articles have been published on (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione.

Structure

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


  Mrv0541 05061312172D          

 42 43  0  0  0  0            999 V2000
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -7.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -8.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -8.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
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 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 29  1  1  0  0  0  0
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 33  5  1  0  0  0  0
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 40 38  1  0  0  0  0
 41 35  2  0  0  0  0
 42 36  2  0  0  0  0
M  END

HMDB0040970
     RDKit          3D
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione
 94 95  0  0  0  0  0  0  0  0999 V2000
  -10.2925    2.8385   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312172D          

 42 43  0  0  0  0            999 V2000
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29 15  2  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32  4  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33  5  1  0  0  0  0
 33 25  2  0  0  0  0
 34  6  1  0  0  0  0
 34 26  2  0  0  0  0
 35 25  1  0  0  0  0
 35 27  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37 23  1  0  0  0  0
 37 33  1  0  0  0  0
 38 24  1  0  0  0  0
 38 34  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 38  1  0  0  0  0
 41 35  2  0  0  0  0
 42 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040970

> <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/C40H52O2/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/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22+,29-15-,30-16+,31-19+,32-20-

> <INCHI_KEY>
IMFOMPZKWQBDLQ-DLYKBUTRSA-N

> <FORMULA>
C40H52O2

> <MOLECULAR_WEIGHT>
564.8397

> <EXACT_MASS>
564.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.93189862928594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.49

> <JCHEM_LOGP>
9.572451591333333

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5058655287530005

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
193.38120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040970
     RDKit          3D
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione
 94 95  0  0  0  0  0  0  0  0999 V2000
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 42 94  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.574 -14.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.224 -15.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.384 -15.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.184   1.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   29                                                       
CONECT   16   12   30                                                       
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   23   31                                                       
CONECT   22   24   32                                                       
CONECT   23   21   37                                                       
CONECT   24   22   38                                                       
CONECT   25   33   35                                                       
CONECT   26   34   36                                                       
CONECT   27   35   39                                                       
CONECT   28   36   40                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   22                                                  
CONECT   33    5   25   37                                                  
CONECT   34    6   26   38                                                  
CONECT   35   25   27   41                                                  
CONECT   36   26   28   42                                                  
CONECT   37   23   33   39                                                  
CONECT   38   24   34   40                                                  
CONECT   39    7    8   27   37                                             
CONECT   40    9   10   28   38                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0040970
HETATM    1  C1  UNL     1     -10.292   2.838  -0.594  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.580   1.427  -0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.600   1.165  -1.750  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.827  -0.256  -2.085  1.00  0.00           C  
HETATM    5  O1  UNL     1     -12.241  -0.610  -3.211  1.00  0.00           O  
HETATM    6  C5  UNL     1     -11.559  -1.310  -1.059  1.00  0.00           C  
HETATM    7  C6  UNL     1     -10.872  -0.674   0.122  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.753   0.217   0.907  1.00  0.00           C  
HETATM    9  C8  UNL     1     -10.088  -1.676   0.937  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.740   0.274  -0.519  1.00  0.00           C  
HETATM   11  C10 UNL     1      -8.819   0.562   0.549  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.540   0.534   0.502  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.734   0.223  -0.639  1.00  0.00           C  
HETATM   14  C13 UNL     1      -7.219   0.092  -2.020  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.397   0.180  -0.407  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.541  -0.139  -1.538  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.201  -0.193  -1.364  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.347  -0.510  -2.493  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.997  -0.772  -3.841  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.057  -0.572  -2.354  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.415  -0.332  -1.067  1.00  0.00           C  
HETATM   22  C21 UNL     1       0.919  -0.402  -0.969  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.658  -0.183   0.261  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.001  -0.269   0.289  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.625  -0.593  -1.011  1.00  0.00           C  
HETATM   26  C25 UNL     1       3.738  -0.074   1.525  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.047  -0.146   1.619  1.00  0.00           C  
HETATM   28  C27 UNL     1       5.769   0.049   2.864  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.057  -0.007   3.020  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.615   0.223   4.398  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.915  -0.253   1.885  1.00  0.00           C  
HETATM   32  C31 UNL     1       9.221  -0.308   2.131  1.00  0.00           C  
HETATM   33  C32 UNL     1      10.129  -0.562   0.942  1.00  0.00           C  
HETATM   34  C33 UNL     1       9.401  -0.987  -0.227  1.00  0.00           C  
HETATM   35  C34 UNL     1       8.593  -2.246  -0.212  1.00  0.00           C  
HETATM   36  C35 UNL     1       9.425  -0.317  -1.369  1.00  0.00           C  
HETATM   37  C36 UNL     1      10.241   0.917  -1.433  1.00  0.00           C  
HETATM   38  O2  UNL     1       9.947   1.851  -2.185  1.00  0.00           O  
HETATM   39  C37 UNL     1      11.450   0.970  -0.531  1.00  0.00           C  
HETATM   40  C38 UNL     1      11.021   0.607   0.845  1.00  0.00           C  
HETATM   41  C39 UNL     1      10.385   1.858   1.450  1.00  0.00           C  
HETATM   42  C40 UNL     1      12.303   0.356   1.643  1.00  0.00           C  
HETATM   43  H1  UNL     1     -11.278   3.376  -0.557  1.00  0.00           H  
HETATM   44  H2  UNL     1      -9.630   3.273  -1.365  1.00  0.00           H  
HETATM   45  H3  UNL     1      -9.882   2.931   0.437  1.00  0.00           H  
HETATM   46  H4  UNL     1     -12.251   1.913  -2.144  1.00  0.00           H  
HETATM   47  H5  UNL     1     -10.835  -2.044  -1.486  1.00  0.00           H  
HETATM   48  H6  UNL     1     -12.509  -1.800  -0.779  1.00  0.00           H  
HETATM   49  H7  UNL     1     -11.718   0.028   2.015  1.00  0.00           H  
HETATM   50  H8  UNL     1     -11.605   1.289   0.734  1.00  0.00           H  
HETATM   51  H9  UNL     1     -12.813   0.013   0.570  1.00  0.00           H  
HETATM   52  H10 UNL     1      -9.018  -1.719   0.647  1.00  0.00           H  
HETATM   53  H11 UNL     1     -10.526  -2.697   0.810  1.00  0.00           H  
HETATM   54  H12 UNL     1     -10.117  -1.411   2.027  1.00  0.00           H  
HETATM   55  H13 UNL     1      -9.464  -0.328  -1.359  1.00  0.00           H  
HETATM   56  H14 UNL     1      -9.292   0.838   1.527  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.021   0.784   1.466  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.521  -0.872  -2.366  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.029   0.871  -2.184  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.383   0.511  -2.687  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.980   0.372   0.565  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.861  -0.367  -2.535  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.871   0.012  -0.362  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.574  -1.716  -3.721  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.159  -1.001  -4.528  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.616   0.061  -4.171  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.458  -0.817  -3.247  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.919  -0.094  -0.149  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.438  -0.643  -1.895  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.177   0.053   1.183  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.260   0.211  -1.725  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.708  -0.549  -1.048  1.00  0.00           H  
HETATM   73  H31 UNL     1       3.206  -1.533  -1.450  1.00  0.00           H  
HETATM   74  H32 UNL     1       3.187   0.146   2.435  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.577  -0.363   0.709  1.00  0.00           H  
HETATM   76  H34 UNL     1       5.132   0.262   3.743  1.00  0.00           H  
HETATM   77  H35 UNL     1       6.774   0.256   5.102  1.00  0.00           H  
HETATM   78  H36 UNL     1       8.324  -0.607   4.648  1.00  0.00           H  
HETATM   79  H37 UNL     1       8.136   1.198   4.385  1.00  0.00           H  
HETATM   80  H38 UNL     1       7.506  -0.372   0.915  1.00  0.00           H  
HETATM   81  H39 UNL     1       9.652  -0.187   3.104  1.00  0.00           H  
HETATM   82  H40 UNL     1      10.745  -1.449   1.281  1.00  0.00           H  
HETATM   83  H41 UNL     1       9.095  -3.001  -0.883  1.00  0.00           H  
HETATM   84  H42 UNL     1       8.470  -2.679   0.779  1.00  0.00           H  
HETATM   85  H43 UNL     1       7.587  -2.113  -0.686  1.00  0.00           H  
HETATM   86  H44 UNL     1       8.894  -0.613  -2.237  1.00  0.00           H  
HETATM   87  H45 UNL     1      11.920   1.964  -0.552  1.00  0.00           H  
HETATM   88  H46 UNL     1      12.169   0.238  -0.953  1.00  0.00           H  
HETATM   89  H47 UNL     1      11.030   2.721   1.111  1.00  0.00           H  
HETATM   90  H48 UNL     1       9.384   1.964   1.042  1.00  0.00           H  
HETATM   91  H49 UNL     1      10.444   1.875   2.544  1.00  0.00           H  
HETATM   92  H50 UNL     1      12.723  -0.630   1.321  1.00  0.00           H  
HETATM   93  H51 UNL     1      12.127   0.344   2.730  1.00  0.00           H  
HETATM   94  H52 UNL     1      13.028   1.153   1.361  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   38   39
CONECT   39   40   87   88
CONECT   40   41   42
CONECT   41   89   90   91
CONECT   42   92   93   94
END

HMDB0040970
     RDKit          3D
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione
 94 95  0  0  0  0  0  0  0  0999 V2000
  -10.2925    2.8385   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5801    1.4270   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6005    1.1646   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8269   -0.2560   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2411   -0.6102   -3.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5593   -1.3098   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8719   -0.6740    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7530    0.2168    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0885   -1.6763    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7398    0.2739   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8193    0.5622    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396    0.5335    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340    0.2232   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2189    0.0916   -2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970    0.1796   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.1387   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.1926   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.5098   -2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -0.7724   -3.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.5721   -2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.3317   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.4021   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.1827    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -0.2695    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -0.5930   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -0.0737    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -0.1463    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    0.0491    2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -0.0069    3.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152    0.2232    4.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -0.2529    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2211   -0.3081    2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285   -0.5623    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011   -0.9872   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930   -2.2460   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249   -0.3169   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408    0.9173   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9467    1.8507   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4497    0.9697   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211    0.6073    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.8580    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3031    0.3562    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2777    3.3760   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6297    3.2728   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8823    2.9305    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2514    1.9133   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -2.0444   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5094   -1.7996   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7182    0.0276    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6045    1.2889    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8128    0.0129    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182   -1.7189    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5258   -2.6974    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1172   -1.4113    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -0.3278   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2922    0.8383    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0213    0.7837    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -0.8718   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286    0.8710   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    0.5108   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804    0.3715    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -0.3672   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    0.0117   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -1.7165   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -1.0006   -4.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    0.0613   -4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.8173   -3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.0945   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.6432   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.0532    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.2113   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.5488   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -1.5332   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.1462    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -0.3628    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    0.2621    3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    0.2557    5.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237   -0.6075    4.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    1.1975    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -0.3721    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -0.1868    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447   -1.4486    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -3.0014   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   -2.6786    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866   -2.1131   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8938   -0.6133   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9195    1.9638   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1686    0.2376   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0305    2.7205    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3836    1.9642    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4441    1.8753    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7234   -0.6298    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274    0.3438    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0284    1.1533    1.3609 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

C₄₀H₅₂O₂

Average Molecular Weight

564.8397

Monoisotopic Molecular Weight

564.396730908

IUPAC Name

3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

Traditional Name

3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

CAS Registry Number

97169-05-6

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/C40H52O2/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/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22+,29-15-,30-16+,31-19+,32-20-

InChI Key

IMFOMPZKWQBDLQ-DLYKBUTRSA-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
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040970)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040970)

Source

Endogenous

Endogenous (HMDB: HMDB0040970)

Animal

Animal (HMDB: HMDB0040970)

Exogenous

Food

Food (HMDB: HMDB0040970)

Aquatic origin

Fish

Dolphin fish (FooDB: FOOD00351)
Fishes (FooDB: FOOD00865)

Egg

Eggs (FooDB: FOOD00619)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040970)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040970)

Cellular process

Cell signaling (HMDB: HMDB0040970)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040970)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040970)

Nutrient

Nutrient (HMDB: HMDB0040970)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040970)

Emulsifier (HMDB: HMDB0040970)

Physical Properties

State

Not Available

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	0.0005 g/L	ALOGPS
logP	8.49	ALOGPS
logP	9.57	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.38 m³·mol⁻¹	ChemAxon
Polarizability	70.93 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]+	246.268	31661259
DarkChem	[M-H]-	238.75	31661259
DeepCCS	[M+H]+	253.131	30932474
DeepCCS	[M-H]-	251.306	30932474
DeepCCS	[M-2H]-	284.549	30932474
DeepCCS	[M+Na]+	258.737	30932474
AllCCS	[M+H]+	254.9	32859911
AllCCS	[M+H-H2O]+	253.1	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	257.1	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	227.5	32859911
AllCCS	[M+HCOO]-	231.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione	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	6114.6	Standard polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione	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	4562.3	Standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione	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	4650.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,1TMS,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)CC1(C)C	4830.2	Semi standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,1TMS,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)CC1(C)C	4431.6	Standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	4830.2	Semi standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	4431.6	Standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	4686.9	Semi standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	4447.5	Standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,1TBDMS,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)CC1(C)C	5029.9	Semi standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,1TBDMS,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)CC1(C)C	4631.7	Standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	5029.9	Semi standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	4631.7	Standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	5101.7	Semi standard non polar	33892256
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione,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	4839.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9313370000-589e472f03c0920eb503	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 10V, Positive-QTOF	splash10-014i-0222390000-6ae994395029f382f398	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 20V, Positive-QTOF	splash10-03dj-0586930000-2a209a7e354b1a6d24ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 40V, Positive-QTOF	splash10-0002-1376910000-fade15ac03834455d1dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 10V, Negative-QTOF	splash10-03di-0000090000-1319b532b991390aac3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 20V, Negative-QTOF	splash10-03di-0000090000-3f76a4a1a487715d7f82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 40V, Negative-QTOF	splash10-0002-0222590000-a4c220a5309e1cb6372b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 10V, Positive-QTOF	splash10-00ns-0252920000-538d069861271a55bd35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 20V, Positive-QTOF	splash10-000m-0033910000-a9c946dca619c90defcc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 40V, Positive-QTOF	splash10-01p2-0169300000-3ef4b11663ead67d3079	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 10V, Negative-QTOF	splash10-03di-0002090000-d636f866de4f9d9a2f3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 20V, Negative-QTOF	splash10-03dr-0728390000-4f87f0f3cc43c53e99e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione 40V, Negative-QTOF	splash10-006t-0529100000-e303b2ad8a2994f6fdd5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020825

KNApSAcK ID

C00023049

Chemspider ID

35015060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752999

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

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 (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione (HMDB0040970)

MOL for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

3D MOL for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

3D SDF for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

3D-SDF for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

PDB for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

3D PDB for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

SMILES for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

INCHI for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

Structure for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

3D Structure for HMDB0040970 ((6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra