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Showing metabocard for Lambertianin B (HMDB0303748)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 04:20:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 04:20:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lambertianin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lambertianin b is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Lambertianin b is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Lambertianin b can be found in red raspberry, which makes lambertianin b a potential biomarker for the consumption of this food product. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303748 (Lambertianin B)
Mrv0541 02241216432D
156175 0 0 0 0 999 V2000
-7.0908 3.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 3.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6131 3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6131 4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 2.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 0.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 3.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 4.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6131 -1.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6131 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 -0.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9753 -0.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6131 1.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6131 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9753 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9753 1.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 3.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 4.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 2.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0427 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0427 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 3.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9753 3.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6422 6.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 6.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 5.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 5.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 7.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4913 5.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6900 5.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 5.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 5.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 5.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 7.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 7.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2094 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6900 7.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 2.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 2.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 1.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 0.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -2.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 -1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 3.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 4.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 1.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -1.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 0.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -0.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 1.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 4.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 5.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 2.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 1.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 4.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 5.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 6.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 6.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -3.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0939 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9753 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0939 3.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 0.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -6.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -6.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -6.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -4.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 -2.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -7.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8918 -6.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -5.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8918 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8918 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5330 -1.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3341 -3.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 25 2 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 39 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 44 1 0 0 0 0
15 16 1 0 0 0 0
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34 35 2 0 0 0 0
34 52 1 0 0 0 0
36 37 1 0 0 0 0
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37 79 1 0 0 0 0
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72 73 1 0 0 0 0
72 86 1 0 0 0 0
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75 76 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 90 2 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 91 2 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94100 1 0 0 0 0
95 96 1 0 0 0 0
95103 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98113 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
101131 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104118 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107111 1 0 0 0 0
108109 1 0 0 0 0
108114 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
112119 1 0 0 0 0
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115116 1 0 0 0 0
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116121 2 0 0 0 0
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118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
120123 1 0 0 0 0
121122 1 0 0 0 0
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130131 2 0 0 0 0
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136137 2 0 0 0 0
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137138 1 0 0 0 0
137152 1 0 0 0 0
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138145 2 0 0 0 0
139140 2 0 0 0 0
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140141 1 0 0 0 0
141142 1 0 0 0 0
141144 2 0 0 0 0
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147148 2 0 0 0 0
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150151 1 0 0 0 0
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152153 2 0 0 0 0
153154 1 0 0 0 0
153156 1 0 0 0 0
154155 1 0 0 0 0
M END
3D MOL for HMDB0303748 (Lambertianin B)HMDB0303748
RDKit 3D
Lambertianin B
214233 0 0 0 0 0 0 0 0999 V2000
-1.3319 1.4405 1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 1.2509 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 1.6240 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 2.2049 3.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 3.1962 4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 3.3411 5.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 4.8769 5.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 5.5491 5.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 5.6765 3.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 5.6146 2.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 5.9024 3.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 5.6419 2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 5.9517 2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 5.6499 1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7709 6.5510 3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1165 6.8928 2.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 6.8312 4.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1085 7.4342 5.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 6.4970 4.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 6.7596 6.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 5.8091 7.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 6.2467 8.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 7.5860 8.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 7.9824 10.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 8.5061 7.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 9.8563 8.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 8.1118 6.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 9.0871 5.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 4.3571 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 3.7349 7.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 3.6280 6.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 2.8838 6.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 1.4546 6.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 0.5829 6.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 -0.4184 7.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 -0.3771 8.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -1.5393 7.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 -1.5222 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -2.4481 7.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -2.3742 7.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -3.4218 6.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9105 -4.3585 5.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -3.4516 5.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 -4.4254 4.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 -2.5183 6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 -2.8403 5.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -2.0243 5.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -2.5840 5.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -3.9012 5.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5600 -4.3566 5.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2737 -4.6617 5.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5834 -6.0159 6.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 -4.2191 6.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0303748 (Lambertianin B)
Mrv0541 02241216432D
156175 0 0 0 0 999 V2000
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0.2809 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 4.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 1.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -1.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 0.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -0.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 1.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 4.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 5.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 2.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 1.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 4.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 5.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 6.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 6.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -3.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0939 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9753 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0939 3.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6931 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 0.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -6.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -8.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -6.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -6.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -4.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 -3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 -2.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -7.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8918 -6.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -5.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8918 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8918 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5330 -1.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3341 -3.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 25 2 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 39 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 44 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 24 2 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
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26 39 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 52 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 79 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 47 2 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 53 1 0 0 0 0
46 47 1 0 0 0 0
46 56 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 57 2 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 85 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 96 1 0 0 0 0
63 64 1 0 0 0 0
63 93 1 0 0 0 0
64 65 1 0 0 0 0
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69124 1 0 0 0 0
70 71 1 0 0 0 0
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72 73 1 0 0 0 0
72 86 1 0 0 0 0
73 74 1 0 0 0 0
73124 2 0 0 0 0
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78 79 1 0 0 0 0
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80 81 1 0 0 0 0
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83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 90 2 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 91 2 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94100 1 0 0 0 0
95 96 1 0 0 0 0
95103 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98113 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
101131 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104118 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107111 1 0 0 0 0
108109 1 0 0 0 0
108114 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
112119 1 0 0 0 0
113114 2 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116121 2 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
120123 1 0 0 0 0
121122 1 0 0 0 0
124125 1 0 0 0 0
126127 1 0 0 0 0
126129 2 0 0 0 0
126133 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
135154 2 0 0 0 0
136137 2 0 0 0 0
136147 1 0 0 0 0
137138 1 0 0 0 0
137152 1 0 0 0 0
138139 1 0 0 0 0
138145 2 0 0 0 0
139140 2 0 0 0 0
139150 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
141144 2 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
147148 2 0 0 0 0
149150 2 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
152153 2 0 0 0 0
153154 1 0 0 0 0
153156 1 0 0 0 0
154155 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303748
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)OC3C(COC(=O)C5=C4C(O)=C(O)C(O)=C5)OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(O)C(O)=C6OC(=O)C7=CC(O)=C(O)C8=C7C6=C5C(=O)O8)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC34)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C96H58O60/c97-25-1-15(83(129)155-95-81-79(151-88(134)20-8-30(102)55(111)63(119)41(20)43-22(90(136)153-81)10-32(104)57(113)65(43)121)73-37(145-95)13-141-85(131)17-5-27(99)53(109)61(117)39(17)40-19(87(133)147-73)7-29(101)54(110)62(40)118)3-35(51(25)107)143-77-49-47(68(124)69(125)70(77)126)45-18(6-28(100)59(115)67(45)123)86(132)142-14-38-74(148-93(49)139)80-82(154-91(137)23-11-33(105)58(114)66(122)44(23)42-21(89(135)152-80)9-31(103)56(112)64(42)120)96(146-38)156-84(130)16-2-26(98)52(108)36(4-16)144-78-50-48-46-24(92(138)149-76(48)71(127)72(78)128)12-34(106)60(116)75(46)150-94(50)140/h1-12,37-38,73-74,79-82,95-128H,13-14H2
> <INCHI_KEY>
KQHYALTVYSPZPQ-UHFFFAOYSA-N
> <FORMULA>
C96H58O60
> <MOLECULAR_WEIGHT>
2171.4517
> <EXACT_MASS>
2170.148729176
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
188.17760498202225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate
> <ALOGPS_LOGP>
4.27
> <JCHEM_LOGP>
9.054014379999998
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
20
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.141067729110028
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2448383776681875
> <JCHEM_PKA_STRONGEST_BASIC>
-4.796194367160372
> <JCHEM_POLAR_SURFACE_AREA>
999.8800000000008
> <JCHEM_REFRACTIVITY>
492.81799999999936
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303748 (Lambertianin B)HMDB0303748
RDKit 3D
Lambertianin B
214233 0 0 0 0 0 0 0 0999 V2000
-1.3319 1.4405 1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 1.2509 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 1.6240 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 2.2049 3.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 3.1962 4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 3.3411 5.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 4.8769 5.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 5.5491 5.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 5.6765 3.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 5.6146 2.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 5.9024 3.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 5.6419 2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 5.9517 2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 5.6499 1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7709 6.5510 3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1165 6.8928 2.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 6.8312 4.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1085 7.4342 5.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 6.4970 4.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 6.7596 6.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 5.8091 7.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 6.2467 8.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 7.5860 8.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 7.9824 10.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 8.5061 7.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 9.8563 8.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 8.1118 6.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 9.0871 5.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 4.3571 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 3.7349 7.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 3.6280 6.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 2.8838 6.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 1.4546 6.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 0.5829 6.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 -0.4184 7.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 -0.3771 8.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -1.5393 7.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 -1.5222 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -2.4481 7.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -2.3742 7.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -3.4218 6.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9105 -4.3585 5.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -3.4516 5.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 -4.4254 4.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 -2.5183 6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 -2.8403 5.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -2.0243 5.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -2.5840 5.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -3.9012 5.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5600 -4.3566 5.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2737 -4.6617 5.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5834 -6.0159 6.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 -4.2191 6.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 -5.1081 6.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 -0.6040 5.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 0.0332 5.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 0.0889 4.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 1.0027 4.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 0.6718 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 0.7385 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9694 0.1045 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 0.1897 -1.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -0.5999 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 -1.1761 -3.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -0.7011 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 -1.3898 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 -1.4375 -3.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -2.5896 -4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 -3.4745 -3.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -2.8049 -5.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -3.8933 -6.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -1.9703 -6.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 -2.2415 -7.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 -0.8136 -6.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -0.6006 -4.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 0.5265 -4.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7234 0.8399 -2.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 1.0630 -4.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 2.2414 -4.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 3.4377 -4.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0303748 (Lambertianin B)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 -13.236 5.758 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -13.236 4.262 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.731 4.262 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -14.731 5.758 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -16.078 6.505 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -16.078 8.001 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 -11.591 3.963 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -9.946 3.963 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.198 2.618 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.946 1.272 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -11.591 1.272 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 -6.954 6.655 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.805 8.300 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.309 8.300 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -16.078 -2.467 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -16.078 -0.971 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 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0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.813 3.963 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.813 2.319 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -17.274 5.758 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -18.621 6.505 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -3.065 11.291 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.561 11.291 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.309 9.946 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.805 9.796 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.702 11.142 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.954 12.488 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.309 12.488 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.561 13.834 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -13.984 11.142 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -12.488 11.142 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.591 9.796 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.946 9.796 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.198 11.142 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.946 12.488 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.198 13.834 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -7.702 13.834 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -11.591 12.488 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.488 13.834 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 3.365 5.309 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 4.411 3.963 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 6.057 5.010 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 7.552 5.010 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.300 3.664 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 7.552 2.319 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 6.057 2.319 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 6.057 0.823 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 7.552 0.823 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 8.749 -3.963 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 7.403 -3.065 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.403 -1.570 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.057 -0.822 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.711 -1.570 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.711 -3.065 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 3.365 -3.963 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 2.018 6.206 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 0.524 5.458 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.524 3.963 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.822 3.067 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.168 3.963 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.168 5.458 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.822 6.206 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -0.822 7.852 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 2.018 3.067 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 2.018 1.571 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 3.365 0.823 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 3.365 -0.822 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 2.018 -1.570 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 2.018 -3.065 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -0.822 1.571 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 0.524 0.823 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.524 -0.822 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -0.822 -1.570 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 9.946 3.664 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 10.693 5.010 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 9.946 6.356 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 8.300 6.356 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 7.552 7.702 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 7.552 9.497 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 6.057 9.497 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 12.189 5.010 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 12.189 3.515 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 12.189 2.020 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 10.693 7.702 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 10.693 9.497 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 12.189 9.497 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 5.309 15.031 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 6.057 13.685 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 5.309 12.338 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 3.813 12.338 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 8.450 15.031 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 7.552 13.685 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 8.450 12.338 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 7.552 10.993 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 6.057 10.993 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 14.582 12.338 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 13.086 12.338 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 12.189 10.993 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 10.693 10.993 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 9.946 12.338 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 10.693 13.685 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 12.189 13.685 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 13.086 15.031 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 9.946 15.031 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 6.057 -3.963 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 6.057 -5.608 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 16.975 3.515 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 18.621 3.515 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 16.975 6.206 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 16.227 4.860 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 14.582 4.860 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 13.834 3.515 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 14.582 2.170 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 16.227 2.170 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 17.125 0.823 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 12.787 -4.860 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 11.890 -6.505 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 12.787 -8.300 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 11.890 -9.946 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 12.787 -11.591 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 11.890 -13.385 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 9.946 -13.385 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 8.899 -15.031 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 6.954 -11.591 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 8.899 -11.591 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 9.946 -9.946 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 8.899 -8.300 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 9.946 -6.505 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 8.599 -5.458 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 15.778 -13.385 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 14.731 -11.591 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 15.778 -9.946 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 14.731 -8.300 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 15.778 -6.505 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 14.731 -4.860 0.000 0.00 0.00 C+0 HETATM 155 O UNK 0 15.928 -3.365 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 17.424 -5.608 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 25 CONECT 4 3 5 CONECT 5 4 6 39 CONECT 6 5 CONECT 7 2 8 CONECT 8 7 9 32 CONECT 9 8 10 29 CONECT 10 9 11 CONECT 11 10 19 CONECT 12 13 31 CONECT 13 12 14 44 CONECT 14 13 CONECT 15 16 CONECT 16 15 17 22 CONECT 17 16 18 CONECT 18 17 19 24 CONECT 19 11 18 20 CONECT 20 19 CONECT 21 22 CONECT 22 16 21 23 CONECT 23 22 24 28 CONECT 24 18 23 25 CONECT 25 3 24 26 CONECT 26 25 27 39 CONECT 27 26 CONECT 28 23 CONECT 29 9 30 CONECT 30 29 31 36 CONECT 31 12 30 32 CONECT 32 8 31 33 CONECT 33 32 34 CONECT 34 33 35 52 CONECT 35 34 CONECT 36 30 37 CONECT 37 36 38 79 CONECT 38 37 CONECT 39 5 26 40 CONECT 40 39 CONECT 41 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 13 43 45 CONECT 45 44 46 53 CONECT 46 45 47 56 CONECT 47 42 46 48 CONECT 48 47 CONECT 49 50 CONECT 50 49 51 57 CONECT 51 50 52 CONECT 52 34 51 53 CONECT 53 45 52 54 CONECT 54 53 55 57 CONECT 55 54 CONECT 56 46 CONECT 57 50 54 58 CONECT 58 57 CONECT 59 60 CONECT 60 59 61 85 CONECT 61 60 62 CONECT 62 61 63 96 CONECT 63 62 64 93 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 CONECT 68 69 CONECT 69 68 70 124 CONECT 70 69 71 CONECT 71 66 70 72 CONECT 72 71 73 86 CONECT 73 72 74 124 CONECT 74 73 CONECT 75 76 CONECT 76 75 77 81 CONECT 77 76 78 83 CONECT 78 77 79 CONECT 79 37 78 80 CONECT 80 79 81 CONECT 81 76 80 82 CONECT 82 81 CONECT 83 77 84 CONECT 84 83 85 90 CONECT 85 60 84 86 CONECT 86 72 85 87 CONECT 87 86 88 91 CONECT 88 87 CONECT 89 90 CONECT 90 84 89 91 CONECT 91 87 90 92 CONECT 92 91 CONECT 93 63 94 CONECT 94 93 95 100 CONECT 95 94 96 103 CONECT 96 62 95 97 CONECT 97 96 98 CONECT 98 97 99 113 CONECT 99 98 CONECT 100 94 101 CONECT 101 100 102 131 CONECT 102 101 CONECT 103 95 104 CONECT 104 103 105 118 CONECT 105 104 CONECT 106 107 CONECT 107 106 108 111 CONECT 108 107 109 114 CONECT 109 108 CONECT 110 111 CONECT 111 107 110 112 CONECT 112 111 113 119 CONECT 113 98 112 114 CONECT 114 108 113 CONECT 115 116 CONECT 116 115 117 121 CONECT 117 116 118 CONECT 118 104 117 119 CONECT 119 112 118 120 CONECT 120 119 121 123 CONECT 121 116 120 122 CONECT 122 121 CONECT 123 120 CONECT 124 69 73 125 CONECT 125 124 CONECT 126 127 129 133 CONECT 127 126 CONECT 128 129 CONECT 129 126 128 130 CONECT 130 129 131 CONECT 131 101 130 132 CONECT 132 131 133 CONECT 133 126 132 134 CONECT 134 133 135 CONECT 135 134 136 154 CONECT 136 135 137 147 CONECT 137 136 138 152 CONECT 138 137 139 145 CONECT 139 138 140 150 CONECT 140 139 141 CONECT 141 140 142 144 CONECT 142 141 CONECT 143 144 CONECT 144 141 143 145 CONECT 145 138 144 146 CONECT 146 145 147 CONECT 147 136 146 148 CONECT 148 147 CONECT 149 150 CONECT 150 139 149 151 CONECT 151 150 152 CONECT 152 137 151 153 CONECT 153 152 154 156 CONECT 154 135 153 155 CONECT 155 154 CONECT 156 153 MASTER 0 0 0 0 0 0 0 0 156 0 350 0 END 3D PDB for HMDB0303748 (Lambertianin B)COMPND HMDB0303748 HETATM 1 O1 UNL 1 -1.332 1.441 1.507 1.00 0.00 O HETATM 2 C1 UNL 1 -2.601 1.251 1.411 1.00 0.00 C HETATM 3 O2 UNL 1 -3.314 1.624 2.525 1.00 0.00 O HETATM 4 C2 UNL 1 -2.782 2.205 3.695 1.00 0.00 C HETATM 5 O3 UNL 1 -3.562 3.196 4.136 1.00 0.00 O HETATM 6 C3 UNL 1 -3.871 3.341 5.450 1.00 0.00 C HETATM 7 C4 UNL 1 -3.943 4.877 5.719 1.00 0.00 C HETATM 8 O4 UNL 1 -2.998 5.549 5.034 1.00 0.00 O HETATM 9 C5 UNL 1 -2.333 5.676 3.900 1.00 0.00 C HETATM 10 O5 UNL 1 -2.935 5.615 2.713 1.00 0.00 O HETATM 11 C6 UNL 1 -0.881 5.902 3.839 1.00 0.00 C HETATM 12 C7 UNL 1 -0.286 5.642 2.602 1.00 0.00 C HETATM 13 C8 UNL 1 1.024 5.952 2.291 1.00 0.00 C HETATM 14 O6 UNL 1 1.508 5.650 1.030 1.00 0.00 O HETATM 15 C9 UNL 1 1.771 6.551 3.281 1.00 0.00 C HETATM 16 O7 UNL 1 3.116 6.893 2.977 1.00 0.00 O HETATM 17 C10 UNL 1 1.261 6.831 4.519 1.00 0.00 C HETATM 18 O8 UNL 1 2.109 7.434 5.424 1.00 0.00 O HETATM 19 C11 UNL 1 -0.076 6.497 4.796 1.00 0.00 C HETATM 20 C12 UNL 1 -0.425 6.760 6.215 1.00 0.00 C HETATM 21 C13 UNL 1 -0.759 5.809 7.193 1.00 0.00 C HETATM 22 C14 UNL 1 -0.990 6.247 8.505 1.00 0.00 C HETATM 23 C15 UNL 1 -0.883 7.586 8.793 1.00 0.00 C HETATM 24 O9 UNL 1 -1.120 7.982 10.116 1.00 0.00 O HETATM 25 C16 UNL 1 -0.557 8.506 7.832 1.00 0.00 C HETATM 26 O10 UNL 1 -0.470 9.856 8.211 1.00 0.00 O HETATM 27 C17 UNL 1 -0.324 8.112 6.541 1.00 0.00 C HETATM 28 O11 UNL 1 -0.003 9.087 5.630 1.00 0.00 O HETATM 29 C18 UNL 1 -0.778 4.357 7.018 1.00 0.00 C HETATM 30 O12 UNL 1 0.095 3.735 7.807 1.00 0.00 O HETATM 31 O13 UNL 1 -1.577 3.628 6.165 1.00 0.00 O HETATM 32 C19 UNL 1 -2.731 2.884 6.318 1.00 0.00 C HETATM 33 C20 UNL 1 -2.404 1.455 6.047 1.00 0.00 C HETATM 34 O14 UNL 1 -3.281 0.583 6.833 1.00 0.00 O HETATM 35 C21 UNL 1 -2.726 -0.418 7.665 1.00 0.00 C HETATM 36 O15 UNL 1 -2.905 -0.377 8.928 1.00 0.00 O HETATM 37 C22 UNL 1 -1.929 -1.539 7.174 1.00 0.00 C HETATM 38 C23 UNL 1 -0.585 -1.522 7.622 1.00 0.00 C HETATM 39 C24 UNL 1 0.336 -2.448 7.191 1.00 0.00 C HETATM 40 O16 UNL 1 1.663 -2.374 7.670 1.00 0.00 O HETATM 41 C25 UNL 1 -0.011 -3.422 6.316 1.00 0.00 C HETATM 42 O17 UNL 1 0.910 -4.358 5.881 1.00 0.00 O HETATM 43 C26 UNL 1 -1.353 -3.452 5.862 1.00 0.00 C HETATM 44 O18 UNL 1 -1.717 -4.425 4.958 1.00 0.00 O HETATM 45 C27 UNL 1 -2.316 -2.518 6.293 1.00 0.00 C HETATM 46 C28 UNL 1 -3.706 -2.840 5.898 1.00 0.00 C HETATM 47 C29 UNL 1 -4.673 -2.024 5.382 1.00 0.00 C HETATM 48 C30 UNL 1 -5.943 -2.584 5.136 1.00 0.00 C HETATM 49 C31 UNL 1 -6.269 -3.901 5.382 1.00 0.00 C HETATM 50 O19 UNL 1 -7.560 -4.357 5.101 1.00 0.00 O HETATM 51 C32 UNL 1 -5.274 -4.662 5.890 1.00 0.00 C HETATM 52 O20 UNL 1 -5.583 -6.016 6.147 1.00 0.00 O HETATM 53 C33 UNL 1 -4.014 -4.219 6.166 1.00 0.00 C HETATM 54 O21 UNL 1 -3.126 -5.108 6.686 1.00 0.00 O HETATM 55 C34 UNL 1 -4.541 -0.604 5.005 1.00 0.00 C HETATM 56 O22 UNL 1 -5.639 0.033 5.324 1.00 0.00 O HETATM 57 O23 UNL 1 -3.573 0.089 4.405 1.00 0.00 O HETATM 58 C35 UNL 1 -2.597 1.003 4.629 1.00 0.00 C HETATM 59 C36 UNL 1 -3.112 0.672 0.200 1.00 0.00 C HETATM 60 C37 UNL 1 -4.456 0.738 -0.067 1.00 0.00 C HETATM 61 C38 UNL 1 -4.969 0.104 -1.196 1.00 0.00 C HETATM 62 O24 UNL 1 -6.353 0.190 -1.467 1.00 0.00 O HETATM 63 C39 UNL 1 -4.139 -0.600 -2.054 1.00 0.00 C HETATM 64 O25 UNL 1 -4.685 -1.176 -3.137 1.00 0.00 O HETATM 65 C40 UNL 1 -2.760 -0.701 -1.826 1.00 0.00 C HETATM 66 O26 UNL 1 -1.888 -1.390 -2.616 1.00 0.00 O HETATM 67 C41 UNL 1 -1.625 -1.437 -3.952 1.00 0.00 C HETATM 68 C42 UNL 1 -2.242 -2.590 -4.566 1.00 0.00 C HETATM 69 O27 UNL 1 -2.983 -3.474 -3.792 1.00 0.00 O HETATM 70 C43 UNL 1 -2.081 -2.805 -5.888 1.00 0.00 C HETATM 71 O28 UNL 1 -2.696 -3.893 -6.451 1.00 0.00 O HETATM 72 C44 UNL 1 -1.350 -1.970 -6.660 1.00 0.00 C HETATM 73 O29 UNL 1 -1.217 -2.241 -7.992 1.00 0.00 O HETATM 74 C45 UNL 1 -0.729 -0.814 -6.069 1.00 0.00 C HETATM 75 C46 UNL 1 -0.898 -0.601 -4.711 1.00 0.00 C HETATM 76 C47 UNL 1 -0.171 0.527 -4.034 1.00 0.00 C HETATM 77 O30 UNL 1 -0.723 0.840 -2.925 1.00 0.00 O HETATM 78 O31 UNL 1 0.933 1.063 -4.609 1.00 0.00 O HETATM 79 C48 UNL 1 1.525 2.241 -4.936 1.00 0.00 C HETATM 80 C49 UNL 1 0.920 3.438 -4.214 1.00 0.00 C HETATM 81 C50 UNL 1 -0.491 3.680 -4.723 1.00 0.00 C HETATM 82 O32 UNL 1 -1.094 2.648 -5.424 1.00 0.00 O HETATM 83 C51 UNL 1 -1.129 2.252 -6.730 1.00 0.00 C HETATM 84 O33 UNL 1 -2.033 2.686 -7.587 1.00 0.00 O HETATM 85 C52 UNL 1 -0.216 1.330 -7.377 1.00 0.00 C HETATM 86 C53 UNL 1 0.590 1.818 -8.422 1.00 0.00 C HETATM 87 C54 UNL 1 1.516 1.157 -9.105 1.00 0.00 C HETATM 88 O34 UNL 1 2.276 1.668 -10.109 1.00 0.00 O HETATM 89 C55 UNL 1 1.727 -0.213 -8.739 1.00 0.00 C HETATM 90 O35 UNL 1 2.705 -0.823 -9.488 1.00 0.00 O HETATM 91 C56 UNL 1 0.982 -0.745 -7.744 1.00 0.00 C HETATM 92 O36 UNL 1 1.232 -2.092 -7.441 1.00 0.00 O HETATM 93 C57 UNL 1 0.011 -0.030 -7.040 1.00 0.00 C HETATM 94 O37 UNL 1 0.836 2.970 -2.878 1.00 0.00 O HETATM 95 C58 UNL 1 1.963 2.689 -2.234 1.00 0.00 C HETATM 96 O38 UNL 1 1.714 1.640 -1.271 1.00 0.00 O HETATM 97 C59 UNL 1 1.989 1.639 0.045 1.00 0.00 C HETATM 98 O39 UNL 1 2.448 2.656 0.595 1.00 0.00 O HETATM 99 C60 UNL 1 1.756 0.355 0.793 1.00 0.00 C HETATM 100 C61 UNL 1 2.079 0.277 2.103 1.00 0.00 C HETATM 101 C62 UNL 1 2.041 -0.981 2.740 1.00 0.00 C HETATM 102 O40 UNL 1 2.376 -1.084 4.101 1.00 0.00 O HETATM 103 C63 UNL 1 1.681 -2.115 2.052 1.00 0.00 C HETATM 104 O41 UNL 1 1.689 -3.337 2.735 1.00 0.00 O HETATM 105 C64 UNL 1 1.343 -2.041 0.721 1.00 0.00 C HETATM 106 O42 UNL 1 0.994 -3.102 -0.012 1.00 0.00 O HETATM 107 C65 UNL 1 0.073 -3.974 -0.315 1.00 0.00 C HETATM 108 C66 UNL 1 -0.927 -4.541 0.461 1.00 0.00 C HETATM 109 O43 UNL 1 -1.100 -4.193 1.748 1.00 0.00 O HETATM 110 C67 UNL 1 -1.819 -5.486 -0.035 1.00 0.00 C HETATM 111 O44 UNL 1 -2.811 -6.047 0.760 1.00 0.00 O HETATM 112 C68 UNL 1 -1.759 -5.901 -1.327 1.00 0.00 C HETATM 113 O45 UNL 1 -2.584 -6.790 -1.837 1.00 0.00 O HETATM 114 C69 UNL 1 -2.487 -7.157 -3.083 1.00 0.00 C HETATM 115 O46 UNL 1 -3.339 -8.029 -3.475 1.00 0.00 O HETATM 116 C70 UNL 1 -1.571 -6.684 -3.959 1.00 0.00 C HETATM 117 C71 UNL 1 -1.489 -7.054 -5.285 1.00 0.00 C HETATM 118 C72 UNL 1 -0.528 -6.493 -6.111 1.00 0.00 C HETATM 119 O47 UNL 1 -0.463 -6.876 -7.413 1.00 0.00 O HETATM 120 C73 UNL 1 0.373 -5.539 -5.597 1.00 0.00 C HETATM 121 O48 UNL 1 1.318 -5.000 -6.423 1.00 0.00 O HETATM 122 C74 UNL 1 0.280 -5.183 -4.278 1.00 0.00 C HETATM 123 O49 UNL 1 1.129 -4.279 -3.775 1.00 0.00 O HETATM 124 C75 UNL 1 1.052 -3.914 -2.509 1.00 0.00 C HETATM 125 O50 UNL 1 1.868 -3.065 -2.058 1.00 0.00 O HETATM 126 C76 UNL 1 0.088 -4.446 -1.664 1.00 0.00 C HETATM 127 C77 UNL 1 -0.783 -5.365 -2.158 1.00 0.00 C HETATM 128 C78 UNL 1 -0.663 -5.730 -3.472 1.00 0.00 C HETATM 129 C79 UNL 1 1.394 -0.753 0.116 1.00 0.00 C HETATM 130 C80 UNL 1 3.071 1.976 -3.022 1.00 0.00 C HETATM 131 O51 UNL 1 4.319 2.421 -2.513 1.00 0.00 O HETATM 132 C81 UNL 1 5.384 1.489 -2.372 1.00 0.00 C HETATM 133 O52 UNL 1 5.892 1.422 -1.219 1.00 0.00 O HETATM 134 C82 UNL 1 5.910 0.639 -3.390 1.00 0.00 C HETATM 135 C83 UNL 1 5.693 -0.742 -3.160 1.00 0.00 C HETATM 136 C84 UNL 1 6.053 -1.692 -4.066 1.00 0.00 C HETATM 137 O53 UNL 1 5.827 -3.054 -3.826 1.00 0.00 O HETATM 138 C85 UNL 1 6.656 -1.299 -5.258 1.00 0.00 C HETATM 139 O54 UNL 1 7.011 -2.264 -6.173 1.00 0.00 O HETATM 140 C86 UNL 1 6.890 0.050 -5.504 1.00 0.00 C HETATM 141 O55 UNL 1 7.505 0.384 -6.699 1.00 0.00 O HETATM 142 C87 UNL 1 6.530 1.027 -4.593 1.00 0.00 C HETATM 143 C88 UNL 1 6.961 2.426 -4.868 1.00 0.00 C HETATM 144 C89 UNL 1 6.298 3.584 -4.849 1.00 0.00 C HETATM 145 C90 UNL 1 6.997 4.789 -5.105 1.00 0.00 C HETATM 146 C91 UNL 1 8.375 4.826 -5.383 1.00 0.00 C HETATM 147 O56 UNL 1 9.015 6.041 -5.624 1.00 0.00 O HETATM 148 C92 UNL 1 9.010 3.676 -5.401 1.00 0.00 C HETATM 149 O57 UNL 1 10.403 3.567 -5.667 1.00 0.00 O HETATM 150 C93 UNL 1 8.371 2.451 -5.155 1.00 0.00 C HETATM 151 O58 UNL 1 9.089 1.289 -5.183 1.00 0.00 O HETATM 152 C94 UNL 1 4.861 3.856 -4.608 1.00 0.00 C HETATM 153 O59 UNL 1 4.682 4.998 -3.966 1.00 0.00 O HETATM 154 O60 UNL 1 3.748 3.191 -4.913 1.00 0.00 O HETATM 155 C95 UNL 1 3.006 2.144 -4.457 1.00 0.00 C HETATM 156 C96 UNL 1 -2.325 -0.034 -0.673 1.00 0.00 C HETATM 157 H1 UNL 1 -1.727 2.555 3.537 1.00 0.00 H HETATM 158 H2 UNL 1 -4.804 2.873 5.745 1.00 0.00 H HETATM 159 H3 UNL 1 -3.884 5.025 6.848 1.00 0.00 H HETATM 160 H4 UNL 1 -4.973 5.161 5.483 1.00 0.00 H HETATM 161 H5 UNL 1 -0.899 5.169 1.809 1.00 0.00 H HETATM 162 H6 UNL 1 0.951 5.213 0.316 1.00 0.00 H HETATM 163 H7 UNL 1 3.495 6.693 2.037 1.00 0.00 H HETATM 164 H8 UNL 1 3.020 7.674 5.230 1.00 0.00 H HETATM 165 H9 UNL 1 -1.218 5.570 9.323 1.00 0.00 H HETATM 166 H10 UNL 1 -1.043 8.966 10.318 1.00 0.00 H HETATM 167 H11 UNL 1 -0.229 10.511 7.496 1.00 0.00 H HETATM 168 H12 UNL 1 0.164 8.987 4.679 1.00 0.00 H HETATM 169 H13 UNL 1 -3.204 2.884 7.343 1.00 0.00 H HETATM 170 H14 UNL 1 -1.341 1.275 6.340 1.00 0.00 H HETATM 171 H15 UNL 1 -0.266 -0.784 8.359 1.00 0.00 H HETATM 172 H16 UNL 1 2.304 -3.053 7.347 1.00 0.00 H HETATM 173 H17 UNL 1 0.742 -5.106 5.232 1.00 0.00 H HETATM 174 H18 UNL 1 -1.095 -5.103 4.628 1.00 0.00 H HETATM 175 H19 UNL 1 -6.735 -1.924 4.746 1.00 0.00 H HETATM 176 H20 UNL 1 -8.255 -3.718 4.716 1.00 0.00 H HETATM 177 H21 UNL 1 -6.490 -6.403 5.964 1.00 0.00 H HETATM 178 H22 UNL 1 -3.389 -6.047 6.866 1.00 0.00 H HETATM 179 H23 UNL 1 -1.600 0.564 4.302 1.00 0.00 H HETATM 180 H24 UNL 1 -5.141 1.270 0.572 1.00 0.00 H HETATM 181 H25 UNL 1 -6.969 0.720 -0.840 1.00 0.00 H HETATM 182 H26 UNL 1 -5.628 -1.173 -3.398 1.00 0.00 H HETATM 183 H27 UNL 1 -3.407 -4.298 -4.140 1.00 0.00 H HETATM 184 H28 UNL 1 -2.627 -4.255 -7.372 1.00 0.00 H HETATM 185 H29 UNL 1 -1.614 -3.024 -8.433 1.00 0.00 H HETATM 186 H30 UNL 1 1.674 2.564 -5.958 1.00 0.00 H HETATM 187 H31 UNL 1 1.594 4.271 -4.243 1.00 0.00 H HETATM 188 H32 UNL 1 -0.488 4.682 -5.169 1.00 0.00 H HETATM 189 H33 UNL 1 -1.123 3.805 -3.798 1.00 0.00 H HETATM 190 H34 UNL 1 0.402 2.893 -8.714 1.00 0.00 H HETATM 191 H35 UNL 1 2.276 2.566 -10.510 1.00 0.00 H HETATM 192 H36 UNL 1 2.913 -1.813 -9.251 1.00 0.00 H HETATM 193 H37 UNL 1 1.927 -2.640 -7.871 1.00 0.00 H HETATM 194 H38 UNL 1 2.418 3.515 -1.636 1.00 0.00 H HETATM 195 H39 UNL 1 2.376 1.134 2.696 1.00 0.00 H HETATM 196 H40 UNL 1 2.668 -0.255 4.618 1.00 0.00 H HETATM 197 H41 UNL 1 1.965 -3.397 3.683 1.00 0.00 H HETATM 198 H42 UNL 1 -0.724 -3.563 2.306 1.00 0.00 H HETATM 199 H43 UNL 1 -2.887 -5.790 1.739 1.00 0.00 H HETATM 200 H44 UNL 1 -2.200 -7.801 -5.632 1.00 0.00 H HETATM 201 H45 UNL 1 -1.041 -7.539 -7.870 1.00 0.00 H HETATM 202 H46 UNL 1 1.462 -5.191 -7.385 1.00 0.00 H HETATM 203 H47 UNL 1 1.120 -0.714 -0.912 1.00 0.00 H HETATM 204 H48 UNL 1 2.940 0.839 -2.845 1.00 0.00 H HETATM 205 H49 UNL 1 5.273 -1.084 -2.189 1.00 0.00 H HETATM 206 H50 UNL 1 6.103 -3.719 -4.521 1.00 0.00 H HETATM 207 H51 UNL 1 7.409 -2.110 -7.068 1.00 0.00 H HETATM 208 H52 UNL 1 7.831 -0.202 -7.414 1.00 0.00 H HETATM 209 H53 UNL 1 6.537 5.752 -5.105 1.00 0.00 H HETATM 210 H54 UNL 1 8.471 6.894 -5.570 1.00 0.00 H HETATM 211 H55 UNL 1 10.917 4.389 -5.847 1.00 0.00 H HETATM 212 H56 UNL 1 10.068 1.267 -5.381 1.00 0.00 H HETATM 213 H57 UNL 1 3.327 1.194 -5.024 1.00 0.00 H HETATM 214 H58 UNL 1 -1.264 -0.054 -0.445 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 59 CONECT 3 4 CONECT 4 5 58 157 CONECT 5 6 CONECT 6 7 32 158 CONECT 7 8 159 160 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 19 CONECT 12 13 161 CONECT 13 14 15 15 CONECT 14 162 CONECT 15 16 17 CONECT 16 163 CONECT 17 18 19 19 CONECT 18 164 CONECT 19 20 CONECT 20 21 21 27 CONECT 21 22 29 CONECT 22 23 23 165 CONECT 23 24 25 CONECT 24 166 CONECT 25 26 27 27 CONECT 26 167 CONECT 27 28 CONECT 28 168 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 169 CONECT 33 34 58 170 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 38 38 45 CONECT 38 39 171 CONECT 39 40 41 41 CONECT 40 172 CONECT 41 42 43 CONECT 42 173 CONECT 43 44 45 45 CONECT 44 174 CONECT 45 46 CONECT 46 47 47 53 CONECT 47 48 55 CONECT 48 49 49 175 CONECT 49 50 51 CONECT 50 176 CONECT 51 52 53 53 CONECT 52 177 CONECT 53 54 CONECT 54 178 CONECT 55 56 56 57 CONECT 57 58 CONECT 58 179 CONECT 59 60 60 156 CONECT 60 61 180 CONECT 61 62 63 63 CONECT 62 181 CONECT 63 64 65 CONECT 64 182 CONECT 65 66 156 156 CONECT 66 67 CONECT 67 68 68 75 CONECT 68 69 70 CONECT 69 183 CONECT 70 71 72 72 CONECT 71 184 CONECT 72 73 74 CONECT 73 185 CONECT 74 75 75 93 CONECT 75 76 CONECT 76 77 77 78 CONECT 78 79 CONECT 79 80 155 186 CONECT 80 81 94 187 CONECT 81 82 188 189 CONECT 82 83 CONECT 83 84 84 85 CONECT 85 86 86 93 CONECT 86 87 190 CONECT 87 88 89 89 CONECT 88 191 CONECT 89 90 91 CONECT 90 192 CONECT 91 92 93 93 CONECT 92 193 CONECT 94 95 CONECT 95 96 130 194 CONECT 96 97 CONECT 97 98 98 99 CONECT 99 100 100 129 CONECT 100 101 195 CONECT 101 102 103 103 CONECT 102 196 CONECT 103 104 105 CONECT 104 197 CONECT 105 106 129 129 CONECT 106 107 CONECT 107 108 108 126 CONECT 108 109 110 CONECT 109 198 CONECT 110 111 112 112 CONECT 111 199 CONECT 112 113 127 CONECT 113 114 CONECT 114 115 115 116 CONECT 116 117 128 128 CONECT 117 118 118 200 CONECT 118 119 120 CONECT 119 201 CONECT 120 121 122 122 CONECT 121 202 CONECT 122 123 128 CONECT 123 124 CONECT 124 125 125 126 CONECT 126 127 127 CONECT 127 128 CONECT 129 203 CONECT 130 131 155 204 CONECT 131 132 CONECT 132 133 133 134 CONECT 134 135 135 142 CONECT 135 136 205 CONECT 136 137 138 138 CONECT 137 206 CONECT 138 139 140 CONECT 139 207 CONECT 140 141 142 142 CONECT 141 208 CONECT 142 143 CONECT 143 144 144 150 CONECT 144 145 152 CONECT 145 146 146 209 CONECT 146 147 148 CONECT 147 210 CONECT 148 149 150 150 CONECT 149 211 CONECT 150 151 CONECT 151 212 CONECT 152 153 153 154 CONECT 154 155 CONECT 155 213 CONECT 156 214 END SMILES for HMDB0303748 (Lambertianin B)OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)OC3C(COC(=O)C5=C4C(O)=C(O)C(O)=C5)OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(O)C(O)=C6OC(=O)C7=CC(O)=C(O)C8=C7C6=C5C(=O)O8)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC34)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 INCHI for HMDB0303748 (Lambertianin B)InChI=1S/C96H58O60/c97-25-1-15(83(129)155-95-81-79(151-88(134)20-8-30(102)55(111)63(119)41(20)43-22(90(136)153-81)10-32(104)57(113)65(43)121)73-37(145-95)13-141-85(131)17-5-27(99)53(109)61(117)39(17)40-19(87(133)147-73)7-29(101)54(110)62(40)118)3-35(51(25)107)143-77-49-47(68(124)69(125)70(77)126)45-18(6-28(100)59(115)67(45)123)86(132)142-14-38-74(148-93(49)139)80-82(154-91(137)23-11-33(105)58(114)66(122)44(23)42-21(89(135)152-80)9-31(103)56(112)64(42)120)96(146-38)156-84(130)16-2-26(98)52(108)36(4-16)144-78-50-48-46-24(92(138)149-76(48)71(127)72(78)128)12-34(106)60(116)75(46)150-94(50)140/h1-12,37-38,73-74,79-82,95-128H,13-14H2 3D Structure for HMDB0303748 (Lambertianin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C96H58O60 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2171.4517 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2170.148729176 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)OC3C(COC(=O)C5=C4C(O)=C(O)C(O)=C5)OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(O)C(O)=C6OC(=O)C7=CC(O)=C(O)C8=C7C6=C5C(=O)O8)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC34)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C96H58O60/c97-25-1-15(83(129)155-95-81-79(151-88(134)20-8-30(102)55(111)63(119)41(20)43-22(90(136)153-81)10-32(104)57(113)65(43)121)73-37(145-95)13-141-85(131)17-5-27(99)53(109)61(117)39(17)40-19(87(133)147-73)7-29(101)54(110)62(40)118)3-35(51(25)107)143-77-49-47(68(124)69(125)70(77)126)45-18(6-28(100)59(115)67(45)123)86(132)142-14-38-74(148-93(49)139)80-82(154-91(137)23-11-33(105)58(114)66(122)44(23)42-21(89(135)152-80)9-31(103)56(112)64(42)120)96(146-38)156-84(130)16-2-26(98)52(108)36(4-16)144-78-50-48-46-24(92(138)149-76(48)71(127)72(78)128)12-34(106)60(116)75(46)150-94(50)140/h1-12,37-38,73-74,79-82,95-128H,13-14H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KQHYALTVYSPZPQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB020492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
