MiMeDB: Showing metabocard for Thermobiszeaxanthin-15-15 (MMDBc0016945)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:27:00 UTC

Update Date

2022-08-31 06:41:39 UTC

Metabolite ID

MMDBc0016945

Metabolite Identification

Common Name

Thermobiszeaxanthin-15-15

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-{[(13-methyltetradecanoyl)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 13-methyltetradecanoate 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 very few articles have been published on (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-{[(13-methyltetradecanoyl)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 13-methyltetradecanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109272D          

122125  0  0  1  0            999 V2000
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M  END


  Mrv1652305152109272D          

122125  0  0  1  0            999 V2000
   33.5801  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0016945

> <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)CCCCCCCCCCCC(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)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69?,70?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1

> <INCHI_KEY>
VVKAQZYKDOWNFD-YDQJSRJVSA-N

> <FORMULA>
C82H132O14

> <MOLECULAR_WEIGHT>
1341.944

> <EXACT_MASS>
1340.96170893

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
228

> <JCHEM_AVERAGE_POLARIZABILITY>
167.77621062641947

> <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-{[(13-methyltetradecanoyl)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 13-methyltetradecanoate

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
17.446844092

> <ALOGPS_LOGS>
-6.37

> <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>
397.65340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-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-{[(13-methyltetradecanoyl)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 13-methyltetradecanoate

> <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      62.683 -37.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      61.349 -40.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340 -31.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.007 -36.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.676 -33.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.815 -39.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.825 -37.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.865 -16.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.854 -17.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      53.347 -38.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.681 -37.730   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.013 -37.730   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.015 -38.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.680 -38.500   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      57.348 -37.730   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.346 -37.730   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.682 -38.500   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.012 -38.500   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      60.016 -37.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.007 -31.570   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -23.870   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      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.679 -37.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.675 -36.190   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.009 -36.190   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.676 -38.500   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      42.678 -38.500   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      61.349 -38.500   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      36.009 -37.730   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.342 -36.190   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      41.344 -37.730   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      45.345 -38.500   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      41.344 -36.190   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      38.677 -36.190   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      38.677 -37.730   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      33.342 -37.730   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      45.345 -40.040   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      42.678 -35.420   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       8.002 -20.020   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      40.010 -33.880   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      37.343 -35.420   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      13.337 -20.020   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      44.011 -37.730   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      37.343 -38.500   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      40.010 -38.500   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   97  H   UNK     0      24.006 -29.260   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      26.674 -26.180   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      26.674 -33.880   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      24.006 -21.560   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      28.007 -28.490   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      22.673 -26.950   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      29.341 -30.800   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      30.675 -33.110   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      20.005 -22.330   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      29.707 -37.388   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      20.973 -18.052   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      32.008 -33.880   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      18.672 -21.560   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      36.009 -39.270   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      14.670 -16.170   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      42.678 -36.960   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      41.344 -34.650   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.336 -20.790   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      40.010 -36.960   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.669 -18.480   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      38.677 -34.650   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.003 -20.790   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      37.343 -36.960   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      13.337 -18.480   0.000  0.00  0.00           H+0
CONECT    1   57                                                            
CONECT    2   57                                                            
CONECT    3   58                                                            
CONECT    4   58                                                            
CONECT    5   59                                                            
CONECT    6   60                                                            
CONECT    7   61                                                            
CONECT    8   62                                                            
CONECT    9   63                                                            
CONECT   10   64                                                            
CONECT   11   81                                                            
CONECT   12   81                                                            
CONECT   13   82                                                            
CONECT   14   82                                                            
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   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   37                                                       
CONECT   30   26   38                                                       
CONECT   31   27   45                                                       
CONECT   32   28   46                                                       
CONECT   33   34   39   97                                                  
CONECT   34   33   40   98                                                  
CONECT   35   41   43   99                                                  
CONECT   36   42   44  100                                                  
CONECT   37   29   57                                                       
CONECT   38   30   58                                                       
CONECT   39   33   59  101                                                  
CONECT   40   34   60  102                                                  
CONECT   41   35   59  103                                                  
CONECT   42   36   60  104                                                  
CONECT   43   35   61  105                                                  
CONECT   44   36   62  106                                                  
CONECT   45   31   71                                                       
CONECT   46   32   72                                                       
CONECT   47   49   61  107                                                  
CONECT   48   50   62  108                                                  
CONECT   49   47   67  109                                                  
CONECT   50   48   68  110                                                  
CONECT   51   63   65                                                       
CONECT   52   64   66                                                       
CONECT   53   65   81                                                       
CONECT   54   66   82                                                       
CONECT   55   69   91                                                       
CONECT   56   70   92                                                       
CONECT   57    1    2   37                                                  
CONECT   58    3    4   38                                                  
CONECT   59    5   39   41                                                  
CONECT   60    6   40   42                                                  
CONECT   61    7   43   47                                                  
CONECT   62    8   44   48                                                  
CONECT   63    9   51   67                                                  
CONECT   64   10   52   68                                                  
CONECT   65   51   53   93  111                                             
CONECT   66   52   54   94  112                                             
CONECT   67   49   63   81                                                  
CONECT   68   50   64   82                                                  
CONECT   69   55   73   95  113                                             
CONECT   70   56   74   96  114                                             
CONECT   71   45   83   91                                                  
CONECT   72   46   84   92                                                  
CONECT   73   69   75   85  115                                             
CONECT   74   70   76   86  116                                             
CONECT   75   73   77   87  117                                             
CONECT   76   74   78   88  118                                             
CONECT   77   75   79   89  119                                             
CONECT   78   76   80   90  120                                             
CONECT   79   77   93   95  121                                             
CONECT   80   78   94   96  122                                             
CONECT   81   11   12   53   67                                             
CONECT   82   13   14   54   68                                             
CONECT   83   71                                                            
CONECT   84   72                                                            
CONECT   85   73                                                            
CONECT   86   74                                                            
CONECT   87   75                                                            
CONECT   88   76                                                            
CONECT   89   77                                                            
CONECT   90   78                                                            
CONECT   91   55   71                                                       
CONECT   92   56   72                                                       
CONECT   93   65   79                                                       
CONECT   94   66   80                                                       
CONECT   95   69   79                                                       
CONECT   96   70   80                                                       
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   65                                                            
CONECT  112   66                                                            
CONECT  113   69                                                            
CONECT  114   70                                                            
CONECT  115   73                                                            
CONECT  116   74                                                            
CONECT  117   75                                                            
CONECT  118   76                                                            
CONECT  119   77                                                            
CONECT  120   78                                                            
CONECT  121   79                                                            
CONECT  122   80                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  250    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-{[(13-methyltetradecanoyl)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 13-methyltetradecanoic acid	Generator

Molecular Formula

C₈₂H₁₃₂O₁₄

Average Mass

1341.944

Monoisotopic Mass

1340.96170893

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)CCCCCCCCCCCC(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)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O

InChI Identifier

InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69?,70?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1

InChI Key

VVKAQZYKDOWNFD-YDQJSRJVSA-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	0.00058 g/L	ALOGPS
logP	9.11	ALOGPS
logP	17.45	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	44	ChemAxon
Refractivity	397.65 m³·mol⁻¹	ChemAxon
Polarizability	167.78 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

78445315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587771

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-15-15 (MMDBc0016945)

MOL for #<Metabolite:0x00007fecd8010a50>

3D MOL for #<Metabolite:0x00007fecd8010a50>

3D SDF for #<Metabolite:0x00007fecd8010a50>

3D-SDF for #<Metabolite:0x00007fecd8010a50>

PDB for #<Metabolite:0x00007fecd8010a50>

3D PDB for #<Metabolite:0x00007fecd8010a50>

SMILES for #<Metabolite:0x00007fecd8010a50>

INCHI for #<Metabolite:0x00007fecd8010a50>

Structure for #<Metabolite:0x00007fecd8010a50>

3D Structure for #<Metabolite:0x00007fecd8010a50>