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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:06:01 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036915

Secondary Accession Numbers

HMDB36915

Metabolite Identification

Common Name

Parasiloxanthin

Description

Parasiloxanthin 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 Parasiloxanthin.

Structure

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


  Mrv0541 02241212042D          

 42 43  0  0  0  0            999 V2000
   -8.2211   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2211   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5074    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3644   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9341   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0036915
     RDKit          3D
Parasiloxanthin
100101  0  0  0  0  0  0  0  0999 V2000
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 42100  1  0
M  END


  Mrv0541 02241212042D          

 42 43  0  0  0  0            999 V2000
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 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036915

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/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/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
ZAYHYNGKERKFHJ-ZRVUQIMUSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.8873

> <EXACT_MASS>
570.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
74.24877988893562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
8.712565702666668

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.840820584218203

> <JCHEM_PKA_STRONGEST_BASIC>
-0.803032285066774

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
193.83420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036915
     RDKit          3D
Parasiloxanthin
100101  0  0  0  0  0  0  0  0999 V2000
  -12.4909    2.6581    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -15.346  -0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.346  -1.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.014  -2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.684  -1.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.684  -0.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.014   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.784   1.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.243   1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.349   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.014  -0.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.679   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.344  -0.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.679   1.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.009   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.674  -0.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.339   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.004  -0.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.339   1.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.669   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.666  -0.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.336  -0.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.671   0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.336  -1.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.006  -0.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.341   0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.676  -0.382   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.011   0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.676  -1.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.346  -0.382   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.681   0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.016  -0.382   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.349   0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.349   1.928   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.016   2.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.681   1.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.346   2.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.246  -1.717   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.787  -1.717   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.681   2.693   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.349  -2.693   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.681  -2.693   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   38   39                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   31   35   37                                                  
CONECT   37   36                                                            
CONECT   38   32                                                            
CONECT   39   32                                                            
CONECT   40   34                                                            
CONECT   41    4                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0036915
HETATM    1  C1  UNL     1     -12.491   2.658   1.039  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.610   1.243   0.744  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.512   0.487   0.493  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.223   0.966   0.501  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.023   0.967   0.448  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.653   1.047   0.395  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.915   2.369   0.504  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.853  -0.052   0.380  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.455   0.246   0.301  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.572  -0.728   0.463  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.141  -0.443   0.368  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.630   0.869  -0.089  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.201  -1.337   0.719  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.833  -0.908   0.543  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.261  -1.524   1.037  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.509  -0.941   0.714  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.712  -1.211   1.241  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.619  -2.266   2.328  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.905  -0.859   0.653  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.026  -0.558   0.204  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.213  -0.226  -0.325  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.371  -0.062   0.430  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.128  -0.242   1.900  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.717  -0.196  -0.139  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.489   0.991  -0.425  1.00  0.00           C  
HETATM   26  C26 UNL     1      10.907   0.721  -0.854  1.00  0.00           C  
HETATM   27  C27 UNL     1      11.837   1.645  -0.509  1.00  0.00           C  
HETATM   28  C28 UNL     1      11.396   2.855   0.256  1.00  0.00           C  
HETATM   29  C29 UNL     1      13.272   1.581  -0.826  1.00  0.00           C  
HETATM   30  C30 UNL     1      13.713   0.143  -1.074  1.00  0.00           C  
HETATM   31  O1  UNL     1      13.695  -0.568   0.125  1.00  0.00           O  
HETATM   32  C31 UNL     1      12.778  -0.474  -2.065  1.00  0.00           C  
HETATM   33  C32 UNL     1      11.334  -0.516  -1.524  1.00  0.00           C  
HETATM   34  C33 UNL     1      11.387  -1.694  -0.521  1.00  0.00           C  
HETATM   35  C34 UNL     1      10.522  -0.967  -2.716  1.00  0.00           C  
HETATM   36  C35 UNL     1     -11.699  -0.914  -0.056  1.00  0.00           C  
HETATM   37  C36 UNL     1     -10.664  -0.932  -1.258  1.00  0.00           C  
HETATM   38  C37 UNL     1     -11.259  -1.974   0.894  1.00  0.00           C  
HETATM   39  C38 UNL     1     -13.005  -1.175  -0.704  1.00  0.00           C  
HETATM   40  C39 UNL     1     -13.979  -0.069  -0.646  1.00  0.00           C  
HETATM   41  O2  UNL     1     -15.315  -0.442  -0.939  1.00  0.00           O  
HETATM   42  C40 UNL     1     -13.923   0.556   0.734  1.00  0.00           C  
HETATM   43  H1  UNL     1     -11.869   3.151   0.268  1.00  0.00           H  
HETATM   44  H2  UNL     1     -12.039   2.819   2.044  1.00  0.00           H  
HETATM   45  H3  UNL     1     -13.524   3.111   1.057  1.00  0.00           H  
HETATM   46  H4  UNL     1     -10.355   2.101   1.147  1.00  0.00           H  
HETATM   47  H5  UNL     1      -9.108   2.152  -0.375  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.709   3.132   0.829  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.499   2.713  -0.444  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.198   2.353   1.369  1.00  0.00           H  
HETATM   51  H9  UNL     1      -7.280  -1.039   0.407  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.082   1.216   0.121  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.955  -1.713   0.635  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.090   0.771  -1.062  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.976   1.320   0.722  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.407   1.615  -0.259  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.515  -2.287   1.096  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.640  -0.016  -0.035  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.090  -2.409   1.648  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.535  -0.136  -0.083  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.766  -2.121   2.960  1.00  0.00           H  
HETATM   62  H20 UNL     1       3.551  -2.181   2.898  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.646  -3.249   1.810  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.586  -0.926   1.900  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.371  -0.420  -1.058  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.493  -0.057  -1.390  1.00  0.00           H  
HETATM   67  H25 UNL     1       8.061   0.100   2.433  1.00  0.00           H  
HETATM   68  H26 UNL     1       6.385   0.563   2.202  1.00  0.00           H  
HETATM   69  H27 UNL     1       6.864  -1.241   2.204  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.674  -1.051  -0.826  1.00  0.00           H  
HETATM   71  H29 UNL     1       9.328  -0.768   0.762  1.00  0.00           H  
HETATM   72  H30 UNL     1       9.470   1.658   0.480  1.00  0.00           H  
HETATM   73  H31 UNL     1       9.010   1.587  -1.248  1.00  0.00           H  
HETATM   74  H32 UNL     1      12.124   3.713   0.085  1.00  0.00           H  
HETATM   75  H33 UNL     1      11.376   2.670   1.322  1.00  0.00           H  
HETATM   76  H34 UNL     1      10.424   3.224  -0.083  1.00  0.00           H  
HETATM   77  H35 UNL     1      13.459   2.177  -1.737  1.00  0.00           H  
HETATM   78  H36 UNL     1      13.849   2.018  -0.002  1.00  0.00           H  
HETATM   79  H37 UNL     1      14.719   0.156  -1.461  1.00  0.00           H  
HETATM   80  H38 UNL     1      14.500  -1.125   0.171  1.00  0.00           H  
HETATM   81  H39 UNL     1      13.069  -1.567  -2.183  1.00  0.00           H  
HETATM   82  H40 UNL     1      12.717   0.006  -3.038  1.00  0.00           H  
HETATM   83  H41 UNL     1      11.534  -1.357   0.505  1.00  0.00           H  
HETATM   84  H42 UNL     1      10.549  -2.387  -0.617  1.00  0.00           H  
HETATM   85  H43 UNL     1      12.305  -2.284  -0.779  1.00  0.00           H  
HETATM   86  H44 UNL     1       9.523  -0.539  -2.701  1.00  0.00           H  
HETATM   87  H45 UNL     1      10.628  -2.044  -2.916  1.00  0.00           H  
HETATM   88  H46 UNL     1      11.035  -0.482  -3.624  1.00  0.00           H  
HETATM   89  H47 UNL     1     -10.734   0.103  -1.692  1.00  0.00           H  
HETATM   90  H48 UNL     1     -11.021  -1.678  -1.974  1.00  0.00           H  
HETATM   91  H49 UNL     1      -9.677  -1.089  -0.831  1.00  0.00           H  
HETATM   92  H50 UNL     1     -10.972  -1.621   1.887  1.00  0.00           H  
HETATM   93  H51 UNL     1     -10.381  -2.537   0.463  1.00  0.00           H  
HETATM   94  H52 UNL     1     -12.097  -2.718   1.060  1.00  0.00           H  
HETATM   95  H53 UNL     1     -13.464  -2.059  -0.182  1.00  0.00           H  
HETATM   96  H54 UNL     1     -12.870  -1.467  -1.803  1.00  0.00           H  
HETATM   97  H55 UNL     1     -13.637   0.708  -1.375  1.00  0.00           H  
HETATM   98  H56 UNL     1     -15.637   0.297  -1.559  1.00  0.00           H  
HETATM   99  H57 UNL     1     -14.752   1.294   0.771  1.00  0.00           H  
HETATM  100  H58 UNL     1     -13.995  -0.225   1.519  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   36
CONECT    4    5    5   46
CONECT    5    6   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   74   75   76
CONECT   29   30   77   78
CONECT   30   31   32   79
CONECT   31   80
CONECT   32   33   81   82
CONECT   33   34   35
CONECT   34   83   84   85
CONECT   35   86   87   88
CONECT   36   37   38   39
CONECT   37   89   90   91
CONECT   38   92   93   94
CONECT   39   40   95   96
CONECT   40   41   42   97
CONECT   41   98
CONECT   42   99  100
END

HMDB0036915
     RDKit          3D
Parasiloxanthin
100101  0  0  0  0  0  0  0  0999 V2000
  -12.4909    2.6581    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6097    1.2433    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5118    0.4873    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2231    0.9657    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0225    0.9675    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6531    1.0466    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9153    2.3692    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531   -0.0516    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555    0.2463    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -0.7284    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -0.4428    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    0.8693   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -1.3366    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -0.9083    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -1.5238    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.9407    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.2110    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -2.2663    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -0.8593    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -0.5580    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -0.2263   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709   -0.0618    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -0.2423    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7168   -0.1959   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    0.9909   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075    0.7214   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8374    1.6453   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958    2.8554    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720    1.5809   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7132    0.1433   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948   -0.5675    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7783   -0.4737   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -0.5163   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3869   -1.6940   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223   -0.9669   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6991   -0.9142   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6635   -0.9318   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2587   -1.9743    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0050   -1.1748   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9787   -0.0691   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3148   -0.4421   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9231    0.5559    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8687    3.1505    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0394    2.8194    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5244    3.1108    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3550    2.1006    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1085    2.1516   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7089    3.1323    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    2.7125   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975    2.3526    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802   -1.0387    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    1.2161    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.7134    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    0.7705   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    1.3204    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    1.6153   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -2.2869    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.0164   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -2.4092    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -0.1362   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -2.1208    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -2.1813    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -3.2493    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.9260    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -0.4202   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -0.0570   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    0.1000    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    0.5633    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640   -1.2412    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738   -1.0514   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -0.7675    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4702    1.6579    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    1.5873   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.7126    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3757    2.6698    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    3.2239   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4587    2.1772   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8494    2.0183   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7195    0.1556   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5003   -1.1248    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0694   -1.5670   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173    0.0061   -3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5339   -1.3571    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490   -2.3869   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3053   -2.2836   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231   -0.5395   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284   -2.0445   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354   -0.4822   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7341    0.1033   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0211   -1.6783   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6772   -1.0895   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9724   -1.6211    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3810   -2.5371    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0969   -2.7178    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4635   -2.0588   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8696   -1.4669   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6365    0.7081   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6371    0.2972   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7521    1.2937    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9950   -0.2252    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 15 16  1  0
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 20 21  1  0
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 22 23  1  0
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  3 36  1  0
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  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
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 37 89  1  0
 37 90  1  0
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 38 92  1  0
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 42 99  1  0
 42100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7',8'-dihydro-b,b-Carotene-3,3'-diol	HMDB
7,8-dihydro-beta,Beat-carotene-3,3'-diol	HMDB

Chemical Formula

C₄₀H₅₈O₂

Average Molecular Weight

570.8873

Monoisotopic Molecular Weight

570.4436811

IUPAC Name

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

Traditional Name

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

CAS Registry Number

62994-48-3

SMILES

C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H58O2/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/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+

InChI Key

ZAYHYNGKERKFHJ-ZRVUQIMUSA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00062 g/L	ALOGPS
logP	8.46	ALOGPS
logP	8.71	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.84	ChemAxon
pKa (Strongest Basic)	-0.8	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	11	ChemAxon
Refractivity	193.83 m³·mol⁻¹	ChemAxon
Polarizability	74.25 Å³	ChemAxon
Number of Rings	2	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]+	249.663	31661259
DarkChem	[M-H]-	247.336	31661259
DeepCCS	[M+H]+	262.688	30932474
DeepCCS	[M-H]-	260.863	30932474
DeepCCS	[M-2H]-	294.105	30932474
DeepCCS	[M+Na]+	268.294	30932474
AllCCS	[M+H]+	260.7	32859911
AllCCS	[M+H-H2O]+	259.0	32859911
AllCCS	[M+NH4]+	262.2	32859911
AllCCS	[M+Na]+	262.6	32859911
AllCCS	[M-H]-	233.8	32859911
AllCCS	[M+Na-2H]-	237.8	32859911
AllCCS	[M+HCOO]-	242.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.92 minutes	32390414
Predicted by Siyang on May 30, 2022	38.7362 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5310.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1054.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	410.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	549.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1662.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1191.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3263.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1143.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2308.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1282.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	760.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	265.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	979.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Parasiloxanthin	C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	5548.4	Standard polar	33892256
Parasiloxanthin	C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	4562.7	Standard non polar	33892256
Parasiloxanthin	C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	4392.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Parasiloxanthin,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1	4614.7	Semi standard non polar	33892256
Parasiloxanthin,1TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4628.3	Semi standard non polar	33892256
Parasiloxanthin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4542.7	Semi standard non polar	33892256
Parasiloxanthin,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1	4836.0	Semi standard non polar	33892256
Parasiloxanthin,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4845.0	Semi standard non polar	33892256
Parasiloxanthin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5000.3	Semi standard non polar	33892256

Spectra

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

FDB015880

KNApSAcK ID

C00022866

Chemspider ID

35014313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87445983

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 Parasiloxanthin (HMDB0036915)

MOL for HMDB0036915 (Parasiloxanthin)

3D MOL for HMDB0036915 (Parasiloxanthin)

3D SDF for HMDB0036915 (Parasiloxanthin)

3D-SDF for HMDB0036915 (Parasiloxanthin)

PDB for HMDB0036915 (Parasiloxanthin)

3D PDB for HMDB0036915 (Parasiloxanthin)

SMILES for HMDB0036915 (Parasiloxanthin)

INCHI for HMDB0036915 (Parasiloxanthin)

Structure for HMDB0036915 (Parasiloxanthin)

3D Structure for HMDB0036915 (Parasiloxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized