MiMeDB: Showing metabocard for Thermozeaxanthin-13 (MMDBc0003985)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:11:08 UTC

Update Date

2022-08-31 06:21:43 UTC

Metabolite ID

MMDBc0003985

Metabolite Identification

Common Name

Thermozeaxanthin-13

Description

(3,4,5-trihydroxy-6-{[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-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. Based on a literature review very few articles have been published on (3,4,5-trihydroxy-6-{[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 11-methyldodecanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100112D          

 88 90  0  0  1  0            999 V2000
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M  END


  Mrv1652305152100112D          

 88 90  0  0  1  0            999 V2000
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    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999  -18.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211   -8.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -19.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  2  0  0  0  0
 24 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 19  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 41  1  1  0  0  0  0
 41  2  1  0  0  0  0
 41 24  1  0  0  0  0
 42  3  1  0  0  0  0
 42 25  2  0  0  0  0
 42 27  1  0  0  0  0
 43  4  1  0  0  0  0
 43 26  2  0  0  0  0
 43 28  1  0  0  0  0
 44  5  1  0  0  0  0
 44 29  2  0  0  0  0
 44 32  1  0  0  0  0
 45  6  1  0  0  0  0
 45 30  2  0  0  0  0
 45 33  1  0  0  0  0
 46  7  1  0  0  0  0
 46 36  1  0  0  0  0
 47  8  1  0  0  0  0
 47 37  1  0  0  0  0
 48 36  1  0  0  0  0
 48 38  1  0  0  0  0
 49 37  1  0  0  0  0
 49 39  1  0  0  0  0
 50 34  1  0  0  0  0
 50 46  2  0  0  0  0
 51 35  1  0  0  0  0
 51 47  2  0  0  0  0
 52 40  1  0  0  0  0
 53 31  1  0  0  0  0
 54 52  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58  9  1  0  0  0  0
 58 10  1  0  0  0  0
 58 38  1  0  0  0  0
 58 50  1  0  0  0  0
 59 11  1  0  0  0  0
 59 12  1  0  0  0  0
 59 39  1  0  0  0  0
 59 51  1  0  0  0  0
 48 60  1  1  0  0  0
 61 53  2  0  0  0  0
 62 54  1  0  0  0  0
 63 55  1  0  0  0  0
 64 56  1  0  0  0  0
 65 40  1  0  0  0  0
 65 53  1  0  0  0  0
 49 66  1  1  0  0  0
 66 57  1  0  0  0  0
 67 52  1  0  0  0  0
 67 57  1  0  0  0  0
 68 20  1  0  0  0  0
 69 21  1  0  0  0  0
 70 22  1  0  0  0  0
 71 23  1  0  0  0  0
 72 25  1  0  0  0  0
 73 26  1  0  0  0  0
 74 27  1  0  0  0  0
 75 28  1  0  0  0  0
 76 29  1  0  0  0  0
 77 30  1  0  0  0  0
 78 32  1  0  0  0  0
 79 33  1  0  0  0  0
 80 34  1  0  0  0  0
 81 35  1  0  0  0  0
 48 82  1  6  0  0  0
 49 83  1  6  0  0  0
 84 52  1  0  0  0  0
 85 54  1  0  0  0  0
 86 55  1  0  0  0  0
 87 56  1  0  0  0  0
 88 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003985

> <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])(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52?,54?,55?,56?,57?/m1/s1

> <INCHI_KEY>
HHINJQKIQDURLW-HHDNXSKKSA-N

> <FORMULA>
C59H90O8

> <MOLECULAR_WEIGHT>
927.361

> <EXACT_MASS>
926.663569858

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
116.44224127570091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
12.009606739000004

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214807934577138

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166073494611

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0893356835987946

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
287.1000999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-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     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006 -29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674 -33.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.342 -31.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.482 -36.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.492 -35.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.531 -13.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.521 -15.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007 -31.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341 -33.880   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.676 -33.880   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.342 -36.190   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.008 -33.880   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      36.009 -36.190   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0      22.673 -26.950   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      25.340 -23.870   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      25.340 -31.570   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      22.673 -19.250   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      26.674 -26.180   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      28.007 -28.490   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      20.005 -22.330   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      29.341 -30.800   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      18.672 -20.020   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      28.373 -35.078   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      19.639 -15.742   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      30.675 -31.570   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      17.338 -19.250   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      34.676 -36.960   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.337 -13.860   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.668 -16.170   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.336 -16.170   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.669 -18.480   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.003 -16.170   0.000  0.00  0.00           H+0
CONECT    1   41                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   58                                                            
CONECT   10   58                                                            
CONECT   11   59                                                            
CONECT   12   59                                                            
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   24                                                       
CONECT   19   17   31                                                       
CONECT   20   21   25   68                                                  
CONECT   21   20   26   69                                                  
CONECT   22   27   29   70                                                  
CONECT   23   28   30   71                                                  
CONECT   24   18   41                                                       
CONECT   25   20   42   72                                                  
CONECT   26   21   43   73                                                  
CONECT   27   22   42   74                                                  
CONECT   28   23   43   75                                                  
CONECT   29   22   44   76                                                  
CONECT   30   23   45   77                                                  
CONECT   31   19   53                                                       
CONECT   32   34   44   78                                                  
CONECT   33   35   45   79                                                  
CONECT   34   32   50   80                                                  
CONECT   35   33   51   81                                                  
CONECT   36   46   48                                                       
CONECT   37   47   49                                                       
CONECT   38   48   58                                                       
CONECT   39   49   59                                                       
CONECT   40   52   65                                                       
CONECT   41    1    2   24                                                  
CONECT   42    3   25   27                                                  
CONECT   43    4   26   28                                                  
CONECT   44    5   29   32                                                  
CONECT   45    6   30   33                                                  
CONECT   46    7   36   50                                                  
CONECT   47    8   37   51                                                  
CONECT   48   36   38   60   82                                             
CONECT   49   37   39   66   83                                             
CONECT   50   34   46   58                                                  
CONECT   51   35   47   59                                                  
CONECT   52   40   54   67   84                                             
CONECT   53   31   61   65                                                  
CONECT   54   52   55   62   85                                             
CONECT   55   54   56   63   86                                             
CONECT   56   55   57   64   87                                             
CONECT   57   56   66   67   88                                             
CONECT   58    9   10   38   50                                             
CONECT   59   11   12   39   51                                             
CONECT   60   48                                                            
CONECT   61   53                                                            
CONECT   62   54                                                            
CONECT   63   55                                                            
CONECT   64   56                                                            
CONECT   65   40   53                                                       
CONECT   66   49   57                                                       
CONECT   67   52   57                                                       
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
CONECT   84   52                                                            
CONECT   85   54                                                            
CONECT   86   55                                                            
CONECT   87   56                                                            
CONECT   88   57                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

Synonyms

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

Molecular Formula

C₅₉H₉₀O₈

Average Mass

927.361

Monoisotopic Mass

926.663569858

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])(O)CC1(C)C

InChI Identifier

InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52?,54?,55?,56?,57?/m1/s1

InChI Key

HHINJQKIQDURLW-HHDNXSKKSA-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
Monosaccharide
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	9.16	ALOGPS
logP	12.01	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	287.1 m³·mol⁻¹	ChemAxon
Polarizability	116.44 Å³	ChemAxon
Number of Rings	3	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

78445061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584000

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 Thermozeaxanthin-13 (MMDBc0003985)

MOL for #<Metabolite:0x00007f46e0b97520>

3D MOL for #<Metabolite:0x00007f46e0b97520>

3D SDF for #<Metabolite:0x00007f46e0b97520>

3D-SDF for #<Metabolite:0x00007f46e0b97520>

PDB for #<Metabolite:0x00007f46e0b97520>

3D PDB for #<Metabolite:0x00007f46e0b97520>

SMILES for #<Metabolite:0x00007f46e0b97520>

INCHI for #<Metabolite:0x00007f46e0b97520>

Structure for #<Metabolite:0x00007f46e0b97520>

3D Structure for #<Metabolite:0x00007f46e0b97520>