MiMeDB: Showing metabocard for Thermobiszeaxanthin-13-15 (MMDBc0014129)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:15:41 UTC

Update Date

2022-08-31 06:37:15 UTC

Metabolite ID

MMDBc0014129

Metabolite Identification

Common Name

Thermobiszeaxanthin-13-15

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-{[(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 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-{[(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 13-methyltetradecanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107152D          

120123  0  0  1  0            999 V2000
   22.8631   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4445    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.7300    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8696    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8636   18.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3939   18.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8729    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3426    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1577    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.8721    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.4432    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.5866    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7287    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3011    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0143    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.0156    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.2972   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0117    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2998    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7261    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4406    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5840    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8696    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1564    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.7300    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0117    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8696    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   18.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   48.5840    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   38.5814   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1551    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4419    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.5853    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4419    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7274    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4380   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   45.0117   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 15  1  0  0  0  0
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M  END


  Mrv1652305152107152D          

120123  0  0  1  0            999 V2000
   22.8631   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4445    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.7300    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8696    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8636   18.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3939   18.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8729    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3426    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1577    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0014129

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

> <INCHI_IDENTIFIER>
InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67?,68?,71?,72?,73?,74?,75?,76?,77?,78?/m1/s1

> <INCHI_KEY>
NNYPEIWREFPFHY-MSDQDUGSSA-N

> <FORMULA>
C80H128O14

> <MOLECULAR_WEIGHT>
1313.89

> <EXACT_MASS>
1312.930408802

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
163.2252833215485

> <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 13-methyltetradecanoate

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
16.557706762

> <ALOGPS_LOGS>
-6.33

> <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>
388.45140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-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 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      42.678  33.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.011  36.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     114.696  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     113.363  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      80.021  27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      80.021  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      77.353  32.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      82.688  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      70.685  30.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      89.357  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      72.545  35.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      73.535  33.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      87.496  12.413   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      86.506  14.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.013  34.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.680  33.880   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.347  33.880   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     106.694  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.346  34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     108.028  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.681  34.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     105.361  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.012  33.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     109.362  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      56.015  33.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     104.027  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679  34.650   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     110.695  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      57.348  34.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     102.693  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      80.021  24.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      80.021  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      77.353  29.260   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      82.688  18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.345  33.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     112.029  13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      78.687  25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      81.354  22.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      77.353  27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      82.688  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      76.020  30.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      84.022  17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      58.682  33.880   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     101.360  13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      74.686  32.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      85.355  15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      73.352  31.570   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      86.689  16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      69.351  32.340   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      90.690  15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      70.685  34.650   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      89.357  13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      62.683  34.650   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      97.359  13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.011  34.650   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     113.363  13.090   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      78.687  26.950   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      81.354  20.790   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      76.020  31.570   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      84.022  16.170   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      70.685  31.570   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      89.357  16.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      69.351  33.880   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      90.690  13.860   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      72.019  32.340   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      88.023  15.400   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      64.017  33.880   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      96.025  13.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      60.016  34.650   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     100.026  13.090   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      64.017  32.340   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      96.025  15.400   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      65.350  31.570   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      94.691  16.170   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      66.684  32.340   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      93.358  15.400   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      66.684  33.880   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      93.358  13.860   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      72.019  33.880   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      88.023  13.860   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      60.016  36.190   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     100.026  11.550   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      62.683  31.570   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      97.359  16.170   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      65.350  30.030   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      94.691  17.710   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      68.018  31.570   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      92.024  16.170   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      61.349  33.880   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      98.692  13.860   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      68.018  34.650   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      92.024  13.090   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      65.350  34.650   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      94.691  13.090   0.000  0.00  0.00           O+0
HETATM   95  H   UNK     0      81.354  25.410   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      78.687  22.330   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      78.687  30.030   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      81.354  17.710   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      77.353  24.640   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      82.688  23.100   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      76.020  26.950   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      84.022  20.790   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      74.686  29.260   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      85.355  18.480   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      75.654  33.538   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      84.388  14.202   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      73.352  30.030   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      86.689  17.710   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      69.351  35.420   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      90.690  12.320   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      62.683  33.110   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      97.359  14.630   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      64.017  30.800   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      96.025  16.940   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      65.350  33.110   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      94.691  14.630   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      66.684  30.800   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      93.358  16.940   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      68.018  33.110   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      92.024  14.630   0.000  0.00  0.00           H+0
CONECT    1   55                                                            
CONECT    2   55                                                            
CONECT    3   56                                                            
CONECT    4   56                                                            
CONECT    5   57                                                            
CONECT    6   58                                                            
CONECT    7   59                                                            
CONECT    8   60                                                            
CONECT    9   61                                                            
CONECT   10   62                                                            
CONECT   11   79                                                            
CONECT   12   79                                                            
CONECT   13   80                                                            
CONECT   14   80                                                            
CONECT   15   16   17                                                       
CONECT   16   15   19                                                       
CONECT   17   15   21                                                       
CONECT   18   20   22                                                       
CONECT   19   16   23                                                       
CONECT   20   18   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   35                                                       
CONECT   28   24   36                                                       
CONECT   29   25   43                                                       
CONECT   30   26   44                                                       
CONECT   31   32   37   95                                                  
CONECT   32   31   38   96                                                  
CONECT   33   39   41   97                                                  
CONECT   34   40   42   98                                                  
CONECT   35   27   55                                                       
CONECT   36   28   56                                                       
CONECT   37   31   57   99                                                  
CONECT   38   32   58  100                                                  
CONECT   39   33   57  101                                                  
CONECT   40   34   58  102                                                  
CONECT   41   33   59  103                                                  
CONECT   42   34   60  104                                                  
CONECT   43   29   69                                                       
CONECT   44   30   70                                                       
CONECT   45   47   59  105                                                  
CONECT   46   48   60  106                                                  
CONECT   47   45   65  107                                                  
CONECT   48   46   66  108                                                  
CONECT   49   61   63                                                       
CONECT   50   62   64                                                       
CONECT   51   63   79                                                       
CONECT   52   64   80                                                       
CONECT   53   67   89                                                       
CONECT   54   68   90                                                       
CONECT   55    1    2   35                                                  
CONECT   56    3    4   36                                                  
CONECT   57    5   37   39                                                  
CONECT   58    6   38   40                                                  
CONECT   59    7   41   45                                                  
CONECT   60    8   42   46                                                  
CONECT   61    9   49   65                                                  
CONECT   62   10   50   66                                                  
CONECT   63   49   51   91  109                                             
CONECT   64   50   52   92  110                                             
CONECT   65   47   61   79                                                  
CONECT   66   48   62   80                                                  
CONECT   67   53   71   93  111                                             
CONECT   68   54   72   94  112                                             
CONECT   69   43   81   89                                                  
CONECT   70   44   82   90                                                  
CONECT   71   67   73   83  113                                             
CONECT   72   68   74   84  114                                             
CONECT   73   71   75   85  115                                             
CONECT   74   72   76   86  116                                             
CONECT   75   73   77   87  117                                             
CONECT   76   74   78   88  118                                             
CONECT   77   75   91   93  119                                             
CONECT   78   76   92   94  120                                             
CONECT   79   11   12   51   65                                             
CONECT   80   13   14   52   66                                             
CONECT   81   69                                                            
CONECT   82   70                                                            
CONECT   83   71                                                            
CONECT   84   72                                                            
CONECT   85   73                                                            
CONECT   86   74                                                            
CONECT   87   75                                                            
CONECT   88   76                                                            
CONECT   89   53   69                                                       
CONECT   90   54   70                                                       
CONECT   91   63   77                                                       
CONECT   92   64   78                                                       
CONECT   93   67   77                                                       
CONECT   94   68   78                                                       
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   63                                                            
CONECT  110   64                                                            
CONECT  111   67                                                            
CONECT  112   68                                                            
CONECT  113   71                                                            
CONECT  114   72                                                            
CONECT  115   73                                                            
CONECT  116   74                                                            
CONECT  117   75                                                            
CONECT  118   76                                                            
CONECT  119   77                                                            
CONECT  120   78                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  246    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 13-methyltetradecanoic acid	Generator

Molecular Formula

C₈₀H₁₂₈O₁₄

Average Mass

1313.89

Monoisotopic Mass

1312.930408802

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

InChI Identifier

InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67?,68?,71?,72?,73?,74?,75?,76?,77?,78?/m1/s1

InChI Key

NNYPEIWREFPFHY-MSDQDUGSSA-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	0.00061 g/L	ALOGPS
logP	9.05	ALOGPS
logP	16.56	ChemAxon
logS	-6.3	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	42	ChemAxon
Refractivity	388.45 m³·mol⁻¹	ChemAxon
Polarizability	163.23 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

78445245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586951

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-13-15 (MMDBc0014129)

MOL for #<Metabolite:0x00007fecdc695a48>

3D MOL for #<Metabolite:0x00007fecdc695a48>

3D SDF for #<Metabolite:0x00007fecdc695a48>

3D-SDF for #<Metabolite:0x00007fecdc695a48>

PDB for #<Metabolite:0x00007fecdc695a48>

3D PDB for #<Metabolite:0x00007fecdc695a48>

SMILES for #<Metabolite:0x00007fecdc695a48>

INCHI for #<Metabolite:0x00007fecdc695a48>

Structure for #<Metabolite:0x00007fecdc695a48>

3D Structure for #<Metabolite:0x00007fecdc695a48>