MiMeDB: Showing metabocard for Thermobiszeaxanthin-13-13 (MMDBc0014407)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:26:27 UTC

Update Date

2022-08-31 06:37:36 UTC

Metabolite ID

MMDBc0014407

Metabolite Identification

Common Name

Thermobiszeaxanthin-13-13

Description

(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate 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 (3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107262D          

118121  0  0  1  0            999 V2000
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M  END


  Mrv1652305152107262D          

118121  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0014407

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65?,66?,69?,70?,71?,72?,73?,74?,75?,76?/m1/s1

> <INCHI_KEY>
VONGOBDGENIJJS-KMIFNGEDSA-N

> <FORMULA>
C78H124O14

> <MOLECULAR_WEIGHT>
1285.836

> <EXACT_MASS>
1284.899108673

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
216

> <JCHEM_AVERAGE_POLARIZABILITY>
158.83444080273142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
15.668569431999998

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.434454018776425

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91113607783061

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850981042167

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
379.24940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      58.682 -35.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      57.348 -37.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006 -29.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.674 -33.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.342 -31.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.482 -36.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.492 -35.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.531 -13.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.521 -15.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.680 -35.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.013 -36.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.346 -36.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.347 -35.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.012 -35.420   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.681 -36.190   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679 -36.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.015 -35.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.007 -31.570   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.345 -35.420   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.341 -33.880   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.676 -33.880   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.342 -36.190   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.344 -36.190   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      57.348 -36.190   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.008 -33.880   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      44.011 -36.190   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      40.010 -33.880   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      37.343 -33.880   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      37.343 -35.420   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      44.011 -37.730   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      41.344 -33.110   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      38.677 -31.570   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      36.009 -33.110   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      42.678 -35.420   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      36.009 -36.190   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      38.677 -36.190   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0      22.673 -26.950   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      25.340 -23.870   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      25.340 -31.570   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      22.673 -19.250   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      26.674 -26.180   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      28.007 -28.490   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      20.005 -22.330   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      29.341 -30.800   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      18.672 -20.020   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      28.373 -35.078   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      19.639 -15.742   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      30.675 -31.570   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      17.338 -19.250   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      34.676 -36.960   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      13.337 -13.860   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      41.344 -34.650   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.668 -16.170   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      40.010 -32.340   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      38.677 -34.650   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.336 -16.170   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      37.343 -32.340   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.669 -18.480   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      36.009 -34.650   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      12.003 -16.170   0.000  0.00  0.00           H+0
CONECT    1   53                                                            
CONECT    2   53                                                            
CONECT    3   54                                                            
CONECT    4   54                                                            
CONECT    5   55                                                            
CONECT    6   56                                                            
CONECT    7   57                                                            
CONECT    8   58                                                            
CONECT    9   59                                                            
CONECT   10   60                                                            
CONECT   11   77                                                            
CONECT   12   77                                                            
CONECT   13   78                                                            
CONECT   14   78                                                            
CONECT   15   17   19                                                       
CONECT   16   18   20                                                       
CONECT   17   15   21                                                       
CONECT   18   16   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   33                                                       
CONECT   26   22   34                                                       
CONECT   27   23   41                                                       
CONECT   28   24   42                                                       
CONECT   29   30   35   93                                                  
CONECT   30   29   36   94                                                  
CONECT   31   37   39   95                                                  
CONECT   32   38   40   96                                                  
CONECT   33   25   53                                                       
CONECT   34   26   54                                                       
CONECT   35   29   55   97                                                  
CONECT   36   30   56   98                                                  
CONECT   37   31   55   99                                                  
CONECT   38   32   56  100                                                  
CONECT   39   31   57  101                                                  
CONECT   40   32   58  102                                                  
CONECT   41   27   67                                                       
CONECT   42   28   68                                                       
CONECT   43   45   57  103                                                  
CONECT   44   46   58  104                                                  
CONECT   45   43   63  105                                                  
CONECT   46   44   64  106                                                  
CONECT   47   59   61                                                       
CONECT   48   60   62                                                       
CONECT   49   61   77                                                       
CONECT   50   62   78                                                       
CONECT   51   65   87                                                       
CONECT   52   66   88                                                       
CONECT   53    1    2   33                                                  
CONECT   54    3    4   34                                                  
CONECT   55    5   35   37                                                  
CONECT   56    6   36   38                                                  
CONECT   57    7   39   43                                                  
CONECT   58    8   40   44                                                  
CONECT   59    9   47   63                                                  
CONECT   60   10   48   64                                                  
CONECT   61   47   49   89  107                                             
CONECT   62   48   50   90  108                                             
CONECT   63   45   59   77                                                  
CONECT   64   46   60   78                                                  
CONECT   65   51   69   91  109                                             
CONECT   66   52   70   92  110                                             
CONECT   67   41   79   87                                                  
CONECT   68   42   80   88                                                  
CONECT   69   65   71   81  111                                             
CONECT   70   66   72   82  112                                             
CONECT   71   69   73   83  113                                             
CONECT   72   70   74   84  114                                             
CONECT   73   71   75   85  115                                             
CONECT   74   72   76   86  116                                             
CONECT   75   73   89   91  117                                             
CONECT   76   74   90   92  118                                             
CONECT   77   11   12   49   63                                             
CONECT   78   13   14   50   64                                             
CONECT   79   67                                                            
CONECT   80   68                                                            
CONECT   81   69                                                            
CONECT   82   70                                                            
CONECT   83   71                                                            
CONECT   84   72                                                            
CONECT   85   73                                                            
CONECT   86   74                                                            
CONECT   87   51   67                                                       
CONECT   88   52   68                                                       
CONECT   89   61   75                                                       
CONECT   90   62   76                                                       
CONECT   91   65   75                                                       
CONECT   92   66   76                                                       
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   61                                                            
CONECT  108   62                                                            
CONECT  109   65                                                            
CONECT  110   66                                                            
CONECT  111   69                                                            
CONECT  112   70                                                            
CONECT  113   71                                                            
CONECT  114   72                                                            
CONECT  115   73                                                            
CONECT  116   74                                                            
CONECT  117   75                                                            
CONECT  118   76                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  242    0
END

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoic acid	Generator

Molecular Formula

C₇₈H₁₂₄O₁₄

Average Mass

1285.836

Monoisotopic Mass

1284.899108673

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O

InChI Identifier

InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65?,66?,69?,70?,71?,72?,73?,74?,75?,76?/m1/s1

InChI Key

VONGOBDGENIJJS-KMIFNGEDSA-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
Saccharolipid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00056 g/L	ALOGPS
logP	8.97	ALOGPS
logP	15.67	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	379.25 m³·mol⁻¹	ChemAxon
Polarizability	158.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Deinococcus-thermus	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587020

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Thermobiszeaxanthin-13-13 (MMDBc0014407)

MOL for #<Metabolite:0x00007f47048b2d90>

3D MOL for #<Metabolite:0x00007f47048b2d90>

3D SDF for #<Metabolite:0x00007f47048b2d90>

3D-SDF for #<Metabolite:0x00007f47048b2d90>

PDB for #<Metabolite:0x00007f47048b2d90>

3D PDB for #<Metabolite:0x00007f47048b2d90>

SMILES for #<Metabolite:0x00007f47048b2d90>

INCHI for #<Metabolite:0x00007f47048b2d90>

Structure for #<Metabolite:0x00007f47048b2d90>

3D Structure for #<Metabolite:0x00007f47048b2d90>