Showing metabocard for Thermobiszeaxanthin-13-13 (MMDBc0014407)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 05:26:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2025-10-07 16:06:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0014407 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thermobiszeaxanthin-13-13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thermobiszeaxanthin-13-13 is a carotenoid, a class of pigments commonly found in plants and algae. There is limited literature available on this specific metabolite, indicating that further research may be needed to fully understand its properties and biological significance. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f2ac7e8af50>
Mrv1652305152107262D
118121 0 0 1 0 999 V2000
31.4367 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 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
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8651 -19.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3348 -18.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8558 -7.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3861 -8.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1473 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -8.2500 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
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -17.7375 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
20.7197 -16.9125 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
19.2907 -17.7375 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
22.8631 -18.9750 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
19.2907 -19.3875 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
20.7197 -19.3875 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
22.1486 -18.5625 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
21.4341 -17.3250 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
20.7197 -18.5625 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
20.0052 -17.3250 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
19.2907 -18.5625 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
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
30 29 2 0 0 0 0
33 25 1 0 0 0 0
34 26 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 2 0 0 0 0
38 32 2 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
41 27 1 0 0 0 0
42 28 1 0 0 0 0
45 43 2 0 0 0 0
46 44 2 0 0 0 0
53 1 1 0 0 0 0
53 2 1 0 0 0 0
53 33 1 0 0 0 0
54 3 1 0 0 0 0
54 4 1 0 0 0 0
54 34 1 0 0 0 0
55 5 1 0 0 0 0
55 35 2 0 0 0 0
55 37 1 0 0 0 0
56 6 1 0 0 0 0
56 36 2 0 0 0 0
56 38 1 0 0 0 0
57 7 1 0 0 0 0
57 39 2 0 0 0 0
57 43 1 0 0 0 0
58 8 1 0 0 0 0
58 40 2 0 0 0 0
58 44 1 0 0 0 0
59 9 1 0 0 0 0
59 47 1 0 0 0 0
60 10 1 0 0 0 0
60 48 1 0 0 0 0
61 47 1 0 0 0 0
61 49 1 0 0 0 0
62 48 1 0 0 0 0
62 50 1 0 0 0 0
63 45 1 0 0 0 0
63 59 2 0 0 0 0
64 46 1 0 0 0 0
64 60 2 0 0 0 0
65 51 1 0 0 0 0
66 52 1 0 0 0 0
67 41 1 0 0 0 0
68 42 1 0 0 0 0
69 65 1 0 0 0 0
70 66 1 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
73 71 1 0 0 0 0
74 72 1 0 0 0 0
75 73 1 0 0 0 0
76 74 1 0 0 0 0
77 11 1 0 0 0 0
77 12 1 0 0 0 0
77 49 1 0 0 0 0
77 63 1 0 0 0 0
78 13 1 0 0 0 0
78 14 1 0 0 0 0
78 50 1 0 0 0 0
78 64 1 0 0 0 0
79 67 2 0 0 0 0
80 68 2 0 0 0 0
81 69 1 0 0 0 0
82 70 1 0 0 0 0
83 71 1 0 0 0 0
84 72 1 0 0 0 0
85 73 1 0 0 0 0
86 74 1 0 0 0 0
87 51 1 0 0 0 0
87 67 1 0 0 0 0
88 52 1 0 0 0 0
88 68 1 0 0 0 0
61 89 1 1 0 0 0
89 75 1 0 0 0 0
62 90 1 1 0 0 0
90 76 1 0 0 0 0
91 65 1 0 0 0 0
91 75 1 0 0 0 0
92 66 1 0 0 0 0
92 76 1 0 0 0 0
93 29 1 0 0 0 0
94 30 1 0 0 0 0
95 31 1 0 0 0 0
96 32 1 0 0 0 0
97 35 1 0 0 0 0
98 36 1 0 0 0 0
99 37 1 0 0 0 0
100 38 1 0 0 0 0
101 39 1 0 0 0 0
102 40 1 0 0 0 0
103 43 1 0 0 0 0
104 44 1 0 0 0 0
105 45 1 0 0 0 0
106 46 1 0 0 0 0
61107 1 6 0 0 0
62108 1 6 0 0 0
109 65 1 0 0 0 0
110 66 1 0 0 0 0
111 69 1 0 0 0 0
112 70 1 0 0 0 0
113 71 1 0 0 0 0
114 72 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
M END
3D SDF for #<Metabolite:0x00007f2ac7e8af50>
Mrv1652305152107262D
118121 0 0 1 0 999 V2000
31.4367 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 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
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8651 -19.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3348 -18.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8558 -7.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3861 -8.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1473 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -8.2500 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
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -17.7375 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
20.7197 -16.9125 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
19.2907 -17.7375 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
22.8631 -18.9750 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
19.2907 -19.3875 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
20.7197 -19.3875 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
22.1486 -18.5625 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
21.4341 -17.3250 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
20.7197 -18.5625 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
20.0052 -17.3250 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
19.2907 -18.5625 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
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
30 29 2 0 0 0 0
33 25 1 0 0 0 0
34 26 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 2 0 0 0 0
38 32 2 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
41 27 1 0 0 0 0
42 28 1 0 0 0 0
45 43 2 0 0 0 0
46 44 2 0 0 0 0
53 1 1 0 0 0 0
53 2 1 0 0 0 0
53 33 1 0 0 0 0
54 3 1 0 0 0 0
54 4 1 0 0 0 0
54 34 1 0 0 0 0
55 5 1 0 0 0 0
55 35 2 0 0 0 0
55 37 1 0 0 0 0
56 6 1 0 0 0 0
56 36 2 0 0 0 0
56 38 1 0 0 0 0
57 7 1 0 0 0 0
57 39 2 0 0 0 0
57 43 1 0 0 0 0
58 8 1 0 0 0 0
58 40 2 0 0 0 0
58 44 1 0 0 0 0
59 9 1 0 0 0 0
59 47 1 0 0 0 0
60 10 1 0 0 0 0
60 48 1 0 0 0 0
61 47 1 0 0 0 0
61 49 1 0 0 0 0
62 48 1 0 0 0 0
62 50 1 0 0 0 0
63 45 1 0 0 0 0
63 59 2 0 0 0 0
64 46 1 0 0 0 0
64 60 2 0 0 0 0
65 51 1 0 0 0 0
66 52 1 0 0 0 0
67 41 1 0 0 0 0
68 42 1 0 0 0 0
69 65 1 0 0 0 0
70 66 1 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
73 71 1 0 0 0 0
74 72 1 0 0 0 0
75 73 1 0 0 0 0
76 74 1 0 0 0 0
77 11 1 0 0 0 0
77 12 1 0 0 0 0
77 49 1 0 0 0 0
77 63 1 0 0 0 0
78 13 1 0 0 0 0
78 14 1 0 0 0 0
78 50 1 0 0 0 0
78 64 1 0 0 0 0
79 67 2 0 0 0 0
80 68 2 0 0 0 0
81 69 1 0 0 0 0
82 70 1 0 0 0 0
83 71 1 0 0 0 0
84 72 1 0 0 0 0
85 73 1 0 0 0 0
86 74 1 0 0 0 0
87 51 1 0 0 0 0
87 67 1 0 0 0 0
88 52 1 0 0 0 0
88 68 1 0 0 0 0
61 89 1 1 0 0 0
89 75 1 0 0 0 0
62 90 1 1 0 0 0
90 76 1 0 0 0 0
91 65 1 0 0 0 0
91 75 1 0 0 0 0
92 66 1 0 0 0 0
92 76 1 0 0 0 0
93 29 1 0 0 0 0
94 30 1 0 0 0 0
95 31 1 0 0 0 0
96 32 1 0 0 0 0
97 35 1 0 0 0 0
98 36 1 0 0 0 0
99 37 1 0 0 0 0
100 38 1 0 0 0 0
101 39 1 0 0 0 0
102 40 1 0 0 0 0
103 43 1 0 0 0 0
104 44 1 0 0 0 0
105 45 1 0 0 0 0
106 46 1 0 0 0 0
61107 1 6 0 0 0
62108 1 6 0 0 0
109 65 1 0 0 0 0
110 66 1 0 0 0 0
111 69 1 0 0 0 0
112 70 1 0 0 0 0
113 71 1 0 0 0 0
114 72 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
M END
> <DATABASE_ID>
MMDBc0014407
> <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)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65?,66?,69?,70?,71?,72?,73?,74?,75?,76?/m1/s1
> <INCHI_KEY>
VONGOBDGENIJJS-KMIFNGEDSA-N
> <FORMULA>
C78H124O14
> <MOLECULAR_WEIGHT>
1285.836
> <EXACT_MASS>
1284.899108673
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
158.83444080273142
> <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 11-methyldodecanoate
> <ALOGPS_LOGP>
8.97
> <JCHEM_LOGP>
15.668569431999998
> <ALOGPS_LOGS>
-6.36
> <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>
379.24940000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.60e-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 11-methyldodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f2ac7e8af50>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 58.682 -35.420 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 57.348 -37.730 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.669 -15.400 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.336 -13.090 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 24.006 -29.260 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 26.674 -33.880 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 33.342 -31.570 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 31.482 -36.867 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 30.492 -35.153 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.531 -13.953 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.521 -15.667 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 50.680 -35.420 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.667 -15.400 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 52.013 -36.190 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 49.346 -36.190 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 53.347 -35.420 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.335 -15.400 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 48.012 -35.420 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.000 -15.400 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 54.681 -36.190 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 46.679 -36.190 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 24.006 -26.180 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 24.006 -24.640 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 26.674 -30.800 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 21.339 -20.020 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 56.015 -35.420 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.002 -15.400 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.340 -26.950 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 22.673 -23.870 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 26.674 -29.260 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.339 -21.560 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.007 -31.570 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.005 -19.250 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.345 -35.420 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.667 -15.400 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 18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 30.675 -33.110 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.338 -17.710 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 34.676 -33.880 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 13.337 -16.940 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 33.342 -36.190 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.670 -14.630 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 41.344 -36.190 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 57.348 -36.190 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 25.340 -28.490 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.673 -22.330 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 28.007 -33.110 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.005 -17.710 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 33.342 -33.110 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 14.670 -17.710 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 34.676 -35.420 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 13.337 -15.400 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 32.008 -33.880 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 40.010 -35.420 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 8.002 -15.400 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 44.011 -36.190 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 40.010 -33.880 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.002 -16.940 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 38.677 -33.110 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.336 -17.710 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 37.343 -33.880 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 37.343 -35.420 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.669 -15.400 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 32.008 -35.420 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 16.004 -15.400 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 44.011 -37.730 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 4.001 -13.090 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 41.344 -33.110 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 6.668 -17.710 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 38.677 -31.570 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 9.336 -19.250 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 36.009 -33.110 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 12.003 -17.710 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 42.678 -35.420 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 5.335 -15.400 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 36.009 -36.190 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 12.003 -14.630 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 38.677 -36.190 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 9.336 -14.630 0.000 0.00 0.00 O+0 HETATM 93 H UNK 0 22.673 -26.950 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 25.340 -23.870 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 25.340 -31.570 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 22.673 -19.250 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 26.674 -26.180 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 21.339 -24.640 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 28.007 -28.490 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 20.005 -22.330 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 29.341 -30.800 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 18.672 -20.020 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 28.373 -35.078 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 19.639 -15.742 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 30.675 -31.570 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 17.338 -19.250 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 34.676 -36.960 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 13.337 -13.860 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 41.344 -34.650 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 6.668 -16.170 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 40.010 -32.340 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 8.002 -18.480 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 38.677 -34.650 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 9.336 -16.170 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 37.343 -32.340 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 10.669 -18.480 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 36.009 -34.650 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 12.003 -16.170 0.000 0.00 0.00 H+0 CONECT 1 53 CONECT 2 53 CONECT 3 54 CONECT 4 54 CONECT 5 55 CONECT 6 56 CONECT 7 57 CONECT 8 58 CONECT 9 59 CONECT 10 60 CONECT 11 77 CONECT 12 77 CONECT 13 78 CONECT 14 78 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 33 CONECT 26 22 34 CONECT 27 23 41 CONECT 28 24 42 CONECT 29 30 35 93 CONECT 30 29 36 94 CONECT 31 37 39 95 CONECT 32 38 40 96 CONECT 33 25 53 CONECT 34 26 54 CONECT 35 29 55 97 CONECT 36 30 56 98 CONECT 37 31 55 99 CONECT 38 32 56 100 CONECT 39 31 57 101 CONECT 40 32 58 102 CONECT 41 27 67 CONECT 42 28 68 CONECT 43 45 57 103 CONECT 44 46 58 104 CONECT 45 43 63 105 CONECT 46 44 64 106 CONECT 47 59 61 CONECT 48 60 62 CONECT 49 61 77 CONECT 50 62 78 CONECT 51 65 87 CONECT 52 66 88 CONECT 53 1 2 33 CONECT 54 3 4 34 CONECT 55 5 35 37 CONECT 56 6 36 38 CONECT 57 7 39 43 CONECT 58 8 40 44 CONECT 59 9 47 63 CONECT 60 10 48 64 CONECT 61 47 49 89 107 CONECT 62 48 50 90 108 CONECT 63 45 59 77 CONECT 64 46 60 78 CONECT 65 51 69 91 109 CONECT 66 52 70 92 110 CONECT 67 41 79 87 CONECT 68 42 80 88 CONECT 69 65 71 81 111 CONECT 70 66 72 82 112 CONECT 71 69 73 83 113 CONECT 72 70 74 84 114 CONECT 73 71 75 85 115 CONECT 74 72 76 86 116 CONECT 75 73 89 91 117 CONECT 76 74 90 92 118 CONECT 77 11 12 49 63 CONECT 78 13 14 50 64 CONECT 79 67 CONECT 80 68 CONECT 81 69 CONECT 82 70 CONECT 83 71 CONECT 84 72 CONECT 85 73 CONECT 86 74 CONECT 87 51 67 CONECT 88 52 68 CONECT 89 61 75 CONECT 90 62 76 CONECT 91 65 75 CONECT 92 66 76 CONECT 93 29 CONECT 94 30 CONECT 95 31 CONECT 96 32 CONECT 97 35 CONECT 98 36 CONECT 99 37 CONECT 100 38 CONECT 101 39 CONECT 102 40 CONECT 103 43 CONECT 104 44 CONECT 105 45 CONECT 106 46 CONECT 107 61 CONECT 108 62 CONECT 109 65 CONECT 110 66 CONECT 111 69 CONECT 112 70 CONECT 113 71 CONECT 114 72 CONECT 115 73 CONECT 116 74 CONECT 117 75 CONECT 118 76 MASTER 0 0 0 0 0 0 0 0 118 0 242 0 END SMILES for #<Metabolite:0x00007f2ac7e8af50>[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)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O INCHI for #<Metabolite:0x00007f2ac7e8af50>InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65?,66?,69?,70?,71?,72?,73?,74?,75?,76?/m1/s1 3D Structure for #<Metabolite:0x00007f2ac7e8af50> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C78H124O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1285.836 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1284.899108673 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-{[(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 11-methyldodecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-{[(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 11-methyldodecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65?,66?,69?,70?,71?,72?,73?,74?,75?,76?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VONGOBDGENIJJS-KMIFNGEDSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | This table shows at most 5 pathways. For the full list of associated pathways: See All Associated Bacterial Pathways
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions This table shows at most 20 reactions. For the full list of associated reactions: See All Associated Reactions
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Other Exposures |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 78445252 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587020 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CMMC Knowledgebase | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
