MiMeDB: Showing metabocard for Thermozeaxanthin-17 (MMDBc0014296)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:22:05 UTC

Update Date

2022-08-31 06:37:30 UTC

Metabolite ID

MMDBc0014296

Metabolite Identification

Common Name

Thermozeaxanthin-17

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 15-methylhexadecanoate belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone (3,4,5-trihydroxy-6-{[(1R)-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 15-methylhexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107222D          

 92 94  0  0  1  0            999 V2000
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
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M  END


  Mrv1652305152107222D          

 92 94  0  0  1  0            999 V2000
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   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
   15.0039  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -19.3875    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
   15.7184  -16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 H   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
   17.1473  -18.9750    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
   16.6288  -21.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500  -10.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -19.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -22.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    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
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 25 24  2  0  0  0  0
 28 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 32 27  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 23  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  2  0  0  0  0
 45  1  1  0  0  0  0
 45  2  1  0  0  0  0
 45 28  1  0  0  0  0
 46  3  1  0  0  0  0
 46 29  2  0  0  0  0
 46 31  1  0  0  0  0
 47  4  1  0  0  0  0
 47 30  2  0  0  0  0
 47 32  1  0  0  0  0
 48  5  1  0  0  0  0
 48 33  2  0  0  0  0
 48 36  1  0  0  0  0
 49  6  1  0  0  0  0
 49 34  2  0  0  0  0
 49 37  1  0  0  0  0
 50  7  1  0  0  0  0
 50 40  1  0  0  0  0
 51  8  1  0  0  0  0
 51 41  1  0  0  0  0
 52 40  1  0  0  0  0
 52 42  1  0  0  0  0
 53 41  1  0  0  0  0
 53 43  1  0  0  0  0
 54 38  1  0  0  0  0
 54 50  2  0  0  0  0
 55 39  1  0  0  0  0
 55 51  2  0  0  0  0
 56 44  1  0  0  0  0
 57 35  1  0  0  0  0
 58 56  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62  9  1  0  0  0  0
 62 10  1  0  0  0  0
 62 42  1  0  0  0  0
 62 54  1  0  0  0  0
 63 11  1  0  0  0  0
 63 12  1  0  0  0  0
 63 43  1  0  0  0  0
 63 55  1  0  0  0  0
 52 64  1  1  0  0  0
 65 57  2  0  0  0  0
 66 58  1  0  0  0  0
 67 59  1  0  0  0  0
 68 60  1  0  0  0  0
 69 44  1  0  0  0  0
 69 57  1  0  0  0  0
 53 70  1  1  0  0  0
 70 61  1  0  0  0  0
 71 56  1  0  0  0  0
 71 61  1  0  0  0  0
 72 24  1  0  0  0  0
 73 25  1  0  0  0  0
 74 26  1  0  0  0  0
 75 27  1  0  0  0  0
 76 29  1  0  0  0  0
 77 30  1  0  0  0  0
 78 31  1  0  0  0  0
 79 32  1  0  0  0  0
 80 33  1  0  0  0  0
 81 34  1  0  0  0  0
 82 36  1  0  0  0  0
 83 37  1  0  0  0  0
 84 38  1  0  0  0  0
 85 39  1  0  0  0  0
 52 86  1  6  0  0  0
 53 87  1  6  0  0  0
 88 56  1  0  0  0  0
 89 58  1  0  0  0  0
 90 59  1  0  0  0  0
 91 60  1  0  0  0  0
 92 61  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014296

> <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)CCCCCCCCCCCCCC(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/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56?,58?,59?,60?,61?/m1/s1

> <INCHI_KEY>
NYTQKXXVJXMQSW-VVYBJNQESA-N

> <FORMULA>
C63H98O8

> <MOLECULAR_WEIGHT>
983.469

> <EXACT_MASS>
982.726170116

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
124.98850714021951

> <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 15-methylhexadecanoate

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
13.787881399000005

> <ALOGPS_LOGS>
-6.36

> <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>
305.50409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-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 15-methylhexadecanoate

> <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     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674 -33.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341 -38.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.009 -36.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.149 -41.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.159 -39.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.198 -18.573   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.188 -20.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -20.020   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      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -33.880   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675 -36.190   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -38.500   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.342 -37.730   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.343 -38.500   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.009 -40.810   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.675 -37.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.009 -37.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.343 -40.040   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.676 -38.500   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      34.676 -40.040   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      38.677 -40.810   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.670 -22.330   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.002 -20.020   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   72  H   UNK     0      25.340 -31.570   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      28.007 -28.490   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      28.007 -36.190   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      25.340 -23.870   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      24.006 -29.260   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      30.675 -33.110   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      22.673 -26.950   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      32.008 -35.420   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      31.040 -39.698   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      22.307 -20.362   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      33.342 -36.190   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      20.005 -23.870   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      37.343 -41.580   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      16.004 -18.480   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.336 -20.790   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.669 -23.100   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.003 -20.790   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.337 -23.100   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      14.670 -20.790   0.000  0.00  0.00           H+0
CONECT    1   45                                                            
CONECT    2   45                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   62                                                            
CONECT   10   62                                                            
CONECT   11   63                                                            
CONECT   12   63                                                            
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   28                                                       
CONECT   23   21   35                                                       
CONECT   24   25   29   72                                                  
CONECT   25   24   30   73                                                  
CONECT   26   31   33   74                                                  
CONECT   27   32   34   75                                                  
CONECT   28   22   45                                                       
CONECT   29   24   46   76                                                  
CONECT   30   25   47   77                                                  
CONECT   31   26   46   78                                                  
CONECT   32   27   47   79                                                  
CONECT   33   26   48   80                                                  
CONECT   34   27   49   81                                                  
CONECT   35   23   57                                                       
CONECT   36   38   48   82                                                  
CONECT   37   39   49   83                                                  
CONECT   38   36   54   84                                                  
CONECT   39   37   55   85                                                  
CONECT   40   50   52                                                       
CONECT   41   51   53                                                       
CONECT   42   52   62                                                       
CONECT   43   53   63                                                       
CONECT   44   56   69                                                       
CONECT   45    1    2   28                                                  
CONECT   46    3   29   31                                                  
CONECT   47    4   30   32                                                  
CONECT   48    5   33   36                                                  
CONECT   49    6   34   37                                                  
CONECT   50    7   40   54                                                  
CONECT   51    8   41   55                                                  
CONECT   52   40   42   64   86                                             
CONECT   53   41   43   70   87                                             
CONECT   54   38   50   62                                                  
CONECT   55   39   51   63                                                  
CONECT   56   44   58   71   88                                             
CONECT   57   35   65   69                                                  
CONECT   58   56   59   66   89                                             
CONECT   59   58   60   67   90                                             
CONECT   60   59   61   68   91                                             
CONECT   61   60   70   71   92                                             
CONECT   62    9   10   42   54                                             
CONECT   63   11   12   43   55                                             
CONECT   64   52                                                            
CONECT   65   57                                                            
CONECT   66   58                                                            
CONECT   67   59                                                            
CONECT   68   60                                                            
CONECT   69   44   57                                                       
CONECT   70   53   61                                                       
CONECT   71   56   61                                                       
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   52                                                            
CONECT   87   53                                                            
CONECT   88   56                                                            
CONECT   89   58                                                            
CONECT   90   59                                                            
CONECT   91   60                                                            
CONECT   92   61                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    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 15-methylhexadecanoic acid	Generator

Molecular Formula

C₆₃H₉₈O₈

Average Mass

983.469

Monoisotopic Mass

982.726170116

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)CCCCCCCCCCCCCC(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/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56?,58?,59?,60?,61?/m1/s1

InChI Key

NYTQKXXVJXMQSW-VVYBJNQESA-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	0.00043 g/L	ALOGPS
logP	9.57	ALOGPS
logP	13.79	ChemAxon
logS	-6.4	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	29	ChemAxon
Refractivity	305.5 m³·mol⁻¹	ChemAxon
Polarizability	124.99 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

78445250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586988

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-17 (MMDBc0014296)

MOL for #<Metabolite:0x00005634c28424c8>

3D MOL for #<Metabolite:0x00005634c28424c8>

3D SDF for #<Metabolite:0x00005634c28424c8>

3D-SDF for #<Metabolite:0x00005634c28424c8>

PDB for #<Metabolite:0x00005634c28424c8>

3D PDB for #<Metabolite:0x00005634c28424c8>

SMILES for #<Metabolite:0x00005634c28424c8>

INCHI for #<Metabolite:0x00005634c28424c8>

Structure for #<Metabolite:0x00005634c28424c8>

3D Structure for #<Metabolite:0x00005634c28424c8>