Showing metabocard for Thermobiszeaxanthin-15-15 (MMDBc0016945)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 07:27:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2025-10-07 16:06:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0016945 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thermobiszeaxanthin-15-15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thermobiszeaxanthin-15-15 is a carotenoid, a class of pigments found in plants and photosynthetic organisms. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its properties and potential biological significance. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f8de968e470>
Mrv1652305152109272D
122125 0 0 1 0 999 V2000
33.5801 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.5762 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.0039 -15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007f8de968e470>
Mrv1652305152109272D
122125 0 0 1 0 999 V2000
33.5801 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0013 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -19.8000 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
20.7197 -18.5625 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
20.0052 -19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 24 1 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
34 33 2 0 0 0 0
37 29 1 0 0 0 0
38 30 1 0 0 0 0
39 33 1 0 0 0 0
40 34 1 0 0 0 0
41 35 2 0 0 0 0
42 36 2 0 0 0 0
43 35 1 0 0 0 0
44 36 1 0 0 0 0
45 31 1 0 0 0 0
46 32 1 0 0 0 0
49 47 2 0 0 0 0
50 48 2 0 0 0 0
57 1 1 0 0 0 0
57 2 1 0 0 0 0
57 37 1 0 0 0 0
58 3 1 0 0 0 0
58 4 1 0 0 0 0
58 38 1 0 0 0 0
59 5 1 0 0 0 0
59 39 2 0 0 0 0
59 41 1 0 0 0 0
60 6 1 0 0 0 0
60 40 2 0 0 0 0
60 42 1 0 0 0 0
61 7 1 0 0 0 0
61 43 2 0 0 0 0
61 47 1 0 0 0 0
62 8 1 0 0 0 0
62 44 2 0 0 0 0
62 48 1 0 0 0 0
63 9 1 0 0 0 0
63 51 1 0 0 0 0
64 10 1 0 0 0 0
64 52 1 0 0 0 0
65 51 1 0 0 0 0
65 53 1 0 0 0 0
66 52 1 0 0 0 0
66 54 1 0 0 0 0
67 49 1 0 0 0 0
67 63 2 0 0 0 0
68 50 1 0 0 0 0
68 64 2 0 0 0 0
69 55 1 0 0 0 0
70 56 1 0 0 0 0
71 45 1 0 0 0 0
72 46 1 0 0 0 0
73 69 1 0 0 0 0
74 70 1 0 0 0 0
75 73 1 0 0 0 0
76 74 1 0 0 0 0
77 75 1 0 0 0 0
78 76 1 0 0 0 0
79 77 1 0 0 0 0
80 78 1 0 0 0 0
81 11 1 0 0 0 0
81 12 1 0 0 0 0
81 53 1 0 0 0 0
81 67 1 0 0 0 0
82 13 1 0 0 0 0
82 14 1 0 0 0 0
82 54 1 0 0 0 0
82 68 1 0 0 0 0
83 71 2 0 0 0 0
84 72 2 0 0 0 0
85 73 1 0 0 0 0
86 74 1 0 0 0 0
87 75 1 0 0 0 0
88 76 1 0 0 0 0
89 77 1 0 0 0 0
90 78 1 0 0 0 0
91 55 1 0 0 0 0
91 71 1 0 0 0 0
92 56 1 0 0 0 0
92 72 1 0 0 0 0
65 93 1 1 0 0 0
93 79 1 0 0 0 0
66 94 1 1 0 0 0
94 80 1 0 0 0 0
95 69 1 0 0 0 0
95 79 1 0 0 0 0
96 70 1 0 0 0 0
96 80 1 0 0 0 0
97 33 1 0 0 0 0
98 34 1 0 0 0 0
99 35 1 0 0 0 0
100 36 1 0 0 0 0
101 39 1 0 0 0 0
102 40 1 0 0 0 0
103 41 1 0 0 0 0
104 42 1 0 0 0 0
105 43 1 0 0 0 0
106 44 1 0 0 0 0
107 47 1 0 0 0 0
108 48 1 0 0 0 0
109 49 1 0 0 0 0
110 50 1 0 0 0 0
65111 1 6 0 0 0
66112 1 6 0 0 0
113 69 1 0 0 0 0
114 70 1 0 0 0 0
115 73 1 0 0 0 0
116 74 1 0 0 0 0
117 75 1 0 0 0 0
118 76 1 0 0 0 0
119 77 1 0 0 0 0
120 78 1 0 0 0 0
121 79 1 0 0 0 0
122 80 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0016945
> <DATABASE_NAME>
MIME
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69?,70?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1
> <INCHI_KEY>
VVKAQZYKDOWNFD-YDQJSRJVSA-N
> <FORMULA>
C82H132O14
> <MOLECULAR_WEIGHT>
1341.944
> <EXACT_MASS>
1340.96170893
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
167.77621062641947
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate
> <ALOGPS_LOGP>
9.11
> <JCHEM_LOGP>
17.446844092
> <ALOGPS_LOGS>
-6.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.434454018776425
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91113607783061
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850981042167
> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995
> <JCHEM_REFRACTIVITY>
397.65340000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.78e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f8de968e470>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 62.683 -37.730 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 61.349 -40.040 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.003 -17.710 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.669 -15.400 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 25.340 -31.570 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 25.340 -23.870 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 28.007 -36.190 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 22.673 -19.250 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 34.676 -33.880 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 16.004 -21.560 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 32.815 -39.177 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 31.825 -37.463 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 17.865 -16.263 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.854 -17.977 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 53.347 -38.500 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 54.681 -37.730 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.001 -17.710 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 52.013 -37.730 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.334 -17.710 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 56.015 -38.500 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 50.680 -38.500 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 57.348 -37.730 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.668 -17.710 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 49.346 -37.730 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -17.710 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 58.682 -38.500 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.002 -16.940 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 48.012 -38.500 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 25.340 -28.490 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 25.340 -26.950 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 28.007 -33.110 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 22.673 -22.330 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 60.016 -37.730 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.336 -17.710 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 26.674 -29.260 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 24.006 -26.180 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.007 -31.570 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.673 -23.870 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 29.341 -33.880 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 21.339 -21.560 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 46.679 -37.730 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.001 -17.710 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 30.675 -36.190 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.005 -19.250 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 32.008 -35.420 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.672 -20.020 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 36.009 -36.190 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 34.676 -38.500 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 42.678 -38.500 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.002 -16.940 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 61.349 -38.500 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 26.674 -30.800 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 24.006 -24.640 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 29.341 -35.420 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 21.339 -20.020 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 34.676 -35.420 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.004 -20.020 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 36.009 -37.730 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 14.670 -17.710 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 33.342 -36.190 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 41.344 -37.730 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 9.336 -17.710 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 45.345 -38.500 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 41.344 -36.190 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 9.336 -19.250 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 40.010 -35.420 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.669 -20.020 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 38.677 -36.190 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 12.003 -19.250 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 38.677 -37.730 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 12.003 -17.710 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 33.342 -37.730 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 17.338 -17.710 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 45.345 -40.040 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 5.335 -15.400 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 42.678 -35.420 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 8.002 -20.020 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 40.010 -33.880 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 10.669 -21.560 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 37.343 -35.420 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 13.337 -20.020 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 44.011 -37.730 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 6.668 -17.710 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 37.343 -38.500 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 13.337 -16.940 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 40.010 -38.500 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 10.669 -16.940 0.000 0.00 0.00 O+0 HETATM 97 H UNK 0 24.006 -29.260 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 26.674 -26.180 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 26.674 -33.880 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 24.006 -21.560 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 28.007 -28.490 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 22.673 -26.950 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 29.341 -30.800 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 21.339 -24.640 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 30.675 -33.110 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 20.005 -22.330 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 29.707 -37.388 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 20.973 -18.052 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 32.008 -33.880 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 18.672 -21.560 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 36.009 -39.270 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 14.670 -16.170 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 42.678 -36.960 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 8.002 -18.480 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 41.344 -34.650 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 9.336 -20.790 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 40.010 -36.960 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 10.669 -18.480 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 38.677 -34.650 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 12.003 -20.790 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 37.343 -36.960 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 13.337 -18.480 0.000 0.00 0.00 H+0 CONECT 1 57 CONECT 2 57 CONECT 3 58 CONECT 4 58 CONECT 5 59 CONECT 6 60 CONECT 7 61 CONECT 8 62 CONECT 9 63 CONECT 10 64 CONECT 11 81 CONECT 12 81 CONECT 13 82 CONECT 14 82 CONECT 15 17 19 CONECT 16 18 20 CONECT 17 15 21 CONECT 18 16 22 CONECT 19 15 23 CONECT 20 16 24 CONECT 21 17 25 CONECT 22 18 26 CONECT 23 19 27 CONECT 24 20 28 CONECT 25 21 29 CONECT 26 22 30 CONECT 27 23 31 CONECT 28 24 32 CONECT 29 25 37 CONECT 30 26 38 CONECT 31 27 45 CONECT 32 28 46 CONECT 33 34 39 97 CONECT 34 33 40 98 CONECT 35 41 43 99 CONECT 36 42 44 100 CONECT 37 29 57 CONECT 38 30 58 CONECT 39 33 59 101 CONECT 40 34 60 102 CONECT 41 35 59 103 CONECT 42 36 60 104 CONECT 43 35 61 105 CONECT 44 36 62 106 CONECT 45 31 71 CONECT 46 32 72 CONECT 47 49 61 107 CONECT 48 50 62 108 CONECT 49 47 67 109 CONECT 50 48 68 110 CONECT 51 63 65 CONECT 52 64 66 CONECT 53 65 81 CONECT 54 66 82 CONECT 55 69 91 CONECT 56 70 92 CONECT 57 1 2 37 CONECT 58 3 4 38 CONECT 59 5 39 41 CONECT 60 6 40 42 CONECT 61 7 43 47 CONECT 62 8 44 48 CONECT 63 9 51 67 CONECT 64 10 52 68 CONECT 65 51 53 93 111 CONECT 66 52 54 94 112 CONECT 67 49 63 81 CONECT 68 50 64 82 CONECT 69 55 73 95 113 CONECT 70 56 74 96 114 CONECT 71 45 83 91 CONECT 72 46 84 92 CONECT 73 69 75 85 115 CONECT 74 70 76 86 116 CONECT 75 73 77 87 117 CONECT 76 74 78 88 118 CONECT 77 75 79 89 119 CONECT 78 76 80 90 120 CONECT 79 77 93 95 121 CONECT 80 78 94 96 122 CONECT 81 11 12 53 67 CONECT 82 13 14 54 68 CONECT 83 71 CONECT 84 72 CONECT 85 73 CONECT 86 74 CONECT 87 75 CONECT 88 76 CONECT 89 77 CONECT 90 78 CONECT 91 55 71 CONECT 92 56 72 CONECT 93 65 79 CONECT 94 66 80 CONECT 95 69 79 CONECT 96 70 80 CONECT 97 33 CONECT 98 34 CONECT 99 35 CONECT 100 36 CONECT 101 39 CONECT 102 40 CONECT 103 41 CONECT 104 42 CONECT 105 43 CONECT 106 44 CONECT 107 47 CONECT 108 48 CONECT 109 49 CONECT 110 50 CONECT 111 65 CONECT 112 66 CONECT 113 69 CONECT 114 70 CONECT 115 73 CONECT 116 74 CONECT 117 75 CONECT 118 76 CONECT 119 77 CONECT 120 78 CONECT 121 79 CONECT 122 80 MASTER 0 0 0 0 0 0 0 0 122 0 250 0 END SMILES for #<Metabolite:0x00007f8de968e470>[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O INCHI for #<Metabolite:0x00007f8de968e470>InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69?,70?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1 3D Structure for #<Metabolite:0x00007f8de968e470> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C82H132O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1341.944 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1340.96170893 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69?,70?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VVKAQZYKDOWNFD-YDQJSRJVSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Tetraterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Xanthophylls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Microbial Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions This table shows at most 20 reactions. For the full list of associated reactions: See All Associated Reactions
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| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Other Exposures |
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| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445315 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587771 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CMMC Knowledgebase | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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