Showing NP-Card for Trestatin C (NP0021905)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:09:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021905 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trestatin C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trestatin C is found in Streptomyces. It was first documented in 1983 (PMID: 6605334). Based on a literature review very few articles have been published on Trestatin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021905 (Trestatin C)
Mrv1652307042108023D
255266 0 0 0 0 999 V2000
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130255 1 0 0 0 0
M END
3D MOL for NP0021905 (Trestatin C)
RDKit 3D
255266 0 0 0 0 0 0 0 0999 V2000
-5.6851 6.0670 -5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
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130255 1 0
M END
3D SDF for NP0021905 (Trestatin C)
Mrv1652307042108023D
255266 0 0 0 0 999 V2000
-5.6851 6.0670 -5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 4.8602 -4.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0249 5.2556 -3.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7205 5.7483 -1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4107 6.9266 -1.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6950 7.9910 -0.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5201 9.1789 -1.7625 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8201 9.4995 -2.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4677 8.4675 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9067 7.5779 1.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8991 7.2064 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1234 7.6350 3.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0681 8.5328 3.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2087 10.0021 3.8167 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3810 10.3639 4.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9659 8.0401 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 6.5589 4.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8078 5.9075 5.0045 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.5393 5.9113 4.4314 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7870 7.1949 4.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2959 7.9547 3.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 6.9261 4.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4274 5.1070 4.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4805 4.7172 5.9167 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4603 2.8834 7.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 3.8547 5.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0276 0.8363 4.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3480 0.4946 5.1965 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.9399 -11.1190 -1.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.2707 -8.9297 1.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9425 -8.6190 1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -8.8383 2.9151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8164 -7.7265 3.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4240 -7.3185 4.2071 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7129 -7.0299 3.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -8.2739 1.9338 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.7001 -1.1234 3.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1361 0.2522 3.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0532 1.0903 2.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 4.0329 3.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3855 4.0613 2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 5.4533 3.6482 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.2868 6.8859 -4.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5980 -9.2787 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 -9.1909 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -6.3943 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 -6.4559 4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -8.1954 4.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 -7.5701 4.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 -8.2737 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -8.1559 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -9.9582 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 -11.5020 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -9.9268 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 -11.8500 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3732 -7.1743 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 -6.9462 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2928 -7.7962 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5675 -9.5305 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0895 -7.8197 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0382 -7.5328 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5343 -5.9351 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2750 -4.7465 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4476 -1.7527 -4.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5752 -1.9710 -4.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6752 -2.6139 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6569 -0.1237 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1739 -4.7145 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 -4.4053 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -3.7906 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 -5.5223 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 -1.0225 4.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -2.0459 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 0.2660 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 0.9888 3.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 3.7258 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 4.7042 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 5.8818 3.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1738 5.8493 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 4.2971 5.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 3.1959 3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 4.3455 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 3.1965 4.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2862 6.6964 6.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8357 4.3530 4.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5650 5.5288 3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6059 5.7955 5.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6180 6.3220 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5695 4.4458 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2172 5.7952 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2303 7.8893 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9400 4.3906 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3523 2.8608 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7329 2.6690 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6262 2.6481 -5.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9118 4.0002 -5.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3199 1.8229 -4.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 2.9330 -7.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 4.6403 -6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 3.8362 -5.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 5.2009 -5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 5.1189 -3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0515 1.5181 -5.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 2.1610 -3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 0.4912 -4.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -0.5956 -5.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 1.4105 -7.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1328 -0.1173 -6.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 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 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
67 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
60 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
53 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
46 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
39 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
32 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
25103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
18106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
11110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
4114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
122125 1 0 0 0 0
125126 1 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
127129 1 0 0 0 0
129130 1 0 0 0 0
118 2 1 0 0 0 0
129120 1 0 0 0 0
112 6 1 0 0 0 0
108 13 1 0 0 0 0
104 20 1 0 0 0 0
101 27 1 0 0 0 0
97 34 1 0 0 0 0
93 41 1 0 0 0 0
90 48 1 0 0 0 0
86 55 1 0 0 0 0
82 62 1 0 0 0 0
78 69 1 0 0 0 0
1131 1 0 0 0 0
1132 1 0 0 0 0
1133 1 0 0 0 0
2134 1 1 0 0 0
4135 1 6 0 0 0
6136 1 6 0 0 0
7137 1 1 0 0 0
8138 1 0 0 0 0
8139 1 0 0 0 0
9140 1 0 0 0 0
11141 1 1 0 0 0
13142 1 6 0 0 0
15143 1 0 0 0 0
15144 1 0 0 0 0
16145 1 0 0 0 0
17146 1 0 0 0 0
18147 1 6 0 0 0
19148 1 0 0 0 0
20149 1 6 0 0 0
21150 1 1 0 0 0
22151 1 0 0 0 0
23152 1 6 0 0 0
24153 1 0 0 0 0
25154 1 6 0 0 0
27155 1 6 0 0 0
28156 1 1 0 0 0
29157 1 0 0 0 0
29158 1 0 0 0 0
30159 1 0 0 0 0
32160 1 1 0 0 0
34161 1 1 0 0 0
36162 1 0 0 0 0
36163 1 0 0 0 0
37164 1 0 0 0 0
38165 1 0 0 0 0
39166 1 1 0 0 0
40167 1 0 0 0 0
41168 1 6 0 0 0
42169 1 1 0 0 0
43170 1 0 0 0 0
44171 1 6 0 0 0
45172 1 0 0 0 0
46173 1 6 0 0 0
48174 1 1 0 0 0
49175 1 1 0 0 0
50176 1 0 0 0 0
50177 1 0 0 0 0
51178 1 0 0 0 0
53179 1 6 0 0 0
55180 1 6 0 0 0
56181 1 1 0 0 0
57182 1 0 0 0 0
57183 1 0 0 0 0
58184 1 0 0 0 0
60185 1 1 0 0 0
62186 1 6 0 0 0
63187 1 6 0 0 0
64188 1 0 0 0 0
64189 1 0 0 0 0
65190 1 0 0 0 0
67191 1 1 0 0 0
69192 1 1 0 0 0
71193 1 6 0 0 0
72194 1 0 0 0 0
72195 1 0 0 0 0
73196 1 0 0 0 0
74197 1 1 0 0 0
75198 1 0 0 0 0
76199 1 6 0 0 0
77200 1 0 0 0 0
78201 1 1 0 0 0
79202 1 0 0 0 0
80203 1 1 0 0 0
81204 1 0 0 0 0
82205 1 6 0 0 0
83206 1 0 0 0 0
84207 1 6 0 0 0
85208 1 0 0 0 0
86209 1 1 0 0 0
87210 1 0 0 0 0
88211 1 6 0 0 0
89212 1 0 0 0 0
90213 1 1 0 0 0
91214 1 0 0 0 0
93215 1 1 0 0 0
94216 1 0 0 0 0
94217 1 0 0 0 0
94218 1 0 0 0 0
95219 1 1 0 0 0
96220 1 0 0 0 0
97221 1 6 0 0 0
98222 1 0 0 0 0
99223 1 6 0 0 0
100224 1 0 0 0 0
101225 1 1 0 0 0
102226 1 0 0 0 0
104227 1 1 0 0 0
105228 1 0 0 0 0
105229 1 0 0 0 0
105230 1 0 0 0 0
106231 1 1 0 0 0
107232 1 0 0 0 0
108233 1 6 0 0 0
109234 1 0 0 0 0
110235 1 1 0 0 0
111236 1 0 0 0 0
112237 1 6 0 0 0
113238 1 0 0 0 0
114239 1 6 0 0 0
115240 1 0 0 0 0
116241 1 1 0 0 0
117242 1 0 0 0 0
118243 1 6 0 0 0
119244 1 0 0 0 0
120245 1 6 0 0 0
121246 1 0 0 0 0
123247 1 0 0 0 0
123248 1 0 0 0 0
124249 1 0 0 0 0
125250 1 6 0 0 0
126251 1 0 0 0 0
127252 1 1 0 0 0
128253 1 0 0 0 0
129254 1 6 0 0 0
130255 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021905
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]7([H])C(=C([H])[C@]([H])(N([H])[C@]8([H])[C@]([H])(O[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%11([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%12([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%12([H])O[H])O[C@]%11([H])C([H])([H])O[H])O[C@]%10([H])C([H])([H])O[H])O[C@]9([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)42(96)35(22)89)39(93)51(105)67(114-16)125-62-26(11-83)118-70(55(109)46(62)100)123-60-20(8-80)5-23(36(90)44(60)98)77-32-17(2)115-68(52(106)40(32)94)126-63-27(12-84)119-71(56(110)47(63)101)124-61-21(9-81)6-24(37(91)45(61)99)78-33-18(3)116-69(53(107)41(33)95)127-64-28(13-85)120-72(57(111)48(64)102)128-65-29(14-86)121-73(58(112)49(65)103)129-66-30(15-87)122-75(59(113)50(66)104)130-74-54(108)43(97)38(92)25(10-82)117-74/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,22+,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1
> <INCHI_KEY>
OBZZPMPQQQMTMK-FPAWZWHZSA-N
> <FORMULA>
C75H125N3O52
> <MOLECULAR_WEIGHT>
1900.794
> <EXACT_MASS>
1899.722911277
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_ATOM_COUNT>
255
> <JCHEM_AVERAGE_POLARIZABILITY>
180.82620865201056
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
38
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1R,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-20.520269425333336
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
12.069667239115368
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.671716556378971
> <JCHEM_PKA_STRONGEST_BASIC>
7.729724641935218
> <JCHEM_POLAR_SURFACE_AREA>
901.0500000000005
> <JCHEM_REFRACTIVITY>
405.7869999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1R,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021905 (Trestatin C)
RDKit 3D
255266 0 0 0 0 0 0 0 0999 V2000
-5.6851 6.0670 -5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 4.8602 -4.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0249 5.2556 -3.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4026 5.4223 -3.0407 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7205 5.7483 -1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4107 6.9266 -1.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6950 7.9910 -0.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5201 9.1789 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8201 9.4995 -2.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4677 8.4675 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9067 7.5779 1.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8991 7.2064 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1234 7.6350 3.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0681 8.5328 3.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2087 10.0021 3.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3810 10.3639 4.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9659 8.0401 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 6.5589 4.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8078 5.9075 5.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 5.9113 4.4314 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7870 7.1949 4.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2959 7.9547 3.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 6.9261 4.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6607 8.1699 4.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 5.8799 4.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5504 6.1284 5.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 5.1070 4.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4805 4.7172 5.9167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0707 4.1046 7.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 2.8834 7.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 3.8547 5.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 3.1156 4.2550 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5388 2.0875 3.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 0.8363 4.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0713 -0.0496 4.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 0.4946 5.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 1.2220 6.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9739 -1.3663 4.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 -2.0180 3.9877 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0384 -3.0791 3.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021905 (Trestatin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.685 6.067 -5.298 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.576 4.860 -4.375 0.00 0.00 C+0 HETATM 3 O UNK 0 -6.025 5.256 -3.105 0.00 0.00 O+0 HETATM 4 C UNK 0 -7.403 5.422 -3.041 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.721 5.748 -1.720 0.00 0.00 O+0 HETATM 6 C UNK 0 -8.411 6.927 -1.615 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.695 7.991 -0.789 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.520 9.179 -1.763 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.820 9.499 -2.179 0.00 0.00 O+0 HETATM 10 O UNK 0 -8.468 8.467 0.228 0.00 0.00 O+0 HETATM 11 C UNK 0 -8.907 7.578 1.186 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.899 7.206 2.079 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.123 7.635 3.361 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.068 8.533 3.907 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.209 10.002 3.817 0.00 0.00 C+0 HETATM 16 O UNK 0 -8.381 10.364 4.519 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.966 8.040 4.485 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.914 6.559 4.515 0.00 0.00 C+0 HETATM 19 N UNK 0 -4.808 5.907 5.005 0.00 0.00 N+0 HETATM 20 C UNK 0 -3.539 5.911 4.431 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.787 7.195 4.337 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.296 7.955 3.251 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.336 6.926 4.003 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.661 8.170 4.165 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.735 5.880 4.832 0.00 0.00 C+0 HETATM 26 O UNK 0 0.550 6.128 5.323 0.00 0.00 O+0 HETATM 27 C UNK 0 1.427 5.107 4.979 0.00 0.00 C+0 HETATM 28 C UNK 0 2.481 4.717 5.917 0.00 0.00 C+0 HETATM 29 C UNK 0 2.071 4.105 7.211 0.00 0.00 C+0 HETATM 30 O UNK 0 1.460 2.883 7.133 0.00 0.00 O+0 HETATM 31 O UNK 0 3.397 3.855 5.269 0.00 0.00 O+0 HETATM 32 C UNK 0 2.739 3.116 4.255 0.00 0.00 C+0 HETATM 33 O UNK 0 3.539 2.087 3.835 0.00 0.00 O+0 HETATM 34 C UNK 0 3.028 0.836 4.238 0.00 0.00 C+0 HETATM 35 C UNK 0 4.071 -0.050 4.625 0.00 0.00 C+0 HETATM 36 C UNK 0 5.348 0.495 5.197 0.00 0.00 C+0 HETATM 37 O UNK 0 5.133 1.222 6.349 0.00 0.00 O+0 HETATM 38 C UNK 0 3.974 -1.366 4.512 0.00 0.00 C+0 HETATM 39 C UNK 0 2.792 -2.018 3.988 0.00 0.00 C+0 HETATM 40 N UNK 0 3.038 -3.079 3.081 0.00 0.00 N+0 HETATM 41 C UNK 0 3.650 -2.784 1.861 0.00 0.00 C+0 HETATM 42 C UNK 0 5.048 -2.319 1.802 0.00 0.00 C+0 HETATM 43 O UNK 0 5.147 -0.943 1.809 0.00 0.00 O+0 HETATM 44 C UNK 0 5.801 -2.832 0.587 0.00 0.00 C+0 HETATM 45 O UNK 0 6.339 -4.059 0.905 0.00 0.00 O+0 HETATM 46 C UNK 0 4.890 -2.821 -0.606 0.00 0.00 C+0 HETATM 47 O UNK 0 5.466 -3.270 -1.767 0.00 0.00 O+0 HETATM 48 C UNK 0 5.609 -2.302 -2.755 0.00 0.00 C+0 HETATM 49 C UNK 0 4.934 -2.577 -4.036 0.00 0.00 C+0 HETATM 50 C UNK 0 4.368 -1.282 -4.627 0.00 0.00 C+0 HETATM 51 O UNK 0 3.732 -0.594 -3.571 0.00 0.00 O+0 HETATM 52 O UNK 0 5.586 -3.340 -4.982 0.00 0.00 O+0 HETATM 53 C UNK 0 6.869 -3.737 -4.570 0.00 0.00 C+0 HETATM 54 O UNK 0 6.703 -4.646 -3.571 0.00 0.00 O+0 HETATM 55 C UNK 0 7.244 -5.912 -3.742 0.00 0.00 C+0 HETATM 56 C UNK 0 6.163 -6.966 -3.872 0.00 0.00 C+0 HETATM 57 C UNK 0 5.446 -6.900 -5.216 0.00 0.00 C+0 HETATM 58 O UNK 0 4.300 -7.727 -5.175 0.00 0.00 O+0 HETATM 59 O UNK 0 6.559 -8.256 -3.591 0.00 0.00 O+0 HETATM 60 C UNK 0 7.317 -8.420 -2.473 0.00 0.00 C+0 HETATM 61 O UNK 0 6.504 -8.168 -1.404 0.00 0.00 O+0 HETATM 62 C UNK 0 6.363 -9.172 -0.484 0.00 0.00 C+0 HETATM 63 C UNK 0 4.940 -9.766 -0.486 0.00 0.00 C+0 HETATM 64 C UNK 0 4.940 -11.119 -1.216 0.00 0.00 C+0 HETATM 65 O UNK 0 5.398 -11.015 -2.520 0.00 0.00 O+0 HETATM 66 O UNK 0 4.485 -10.036 0.771 0.00 0.00 O+0 HETATM 67 C UNK 0 4.271 -8.930 1.584 0.00 0.00 C+0 HETATM 68 O UNK 0 2.942 -8.619 1.667 0.00 0.00 O+0 HETATM 69 C UNK 0 2.412 -8.838 2.915 0.00 0.00 C+0 HETATM 70 O UNK 0 1.816 -7.726 3.406 0.00 0.00 O+0 HETATM 71 C UNK 0 0.538 -7.450 3.024 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.424 -7.319 4.207 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.713 -7.030 3.715 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.043 -8.274 1.934 0.00 0.00 C+0 HETATM 75 O UNK 0 0.116 -7.639 0.673 0.00 0.00 O+0 HETATM 76 C UNK 0 0.387 -9.704 1.877 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.688 -10.595 2.055 0.00 0.00 O+0 HETATM 78 C UNK 0 1.399 -9.975 2.928 0.00 0.00 C+0 HETATM 79 O UNK 0 2.017 -11.216 2.841 0.00 0.00 O+0 HETATM 80 C UNK 0 5.202 -7.846 1.181 0.00 0.00 C+0 HETATM 81 O UNK 0 4.870 -7.154 0.041 0.00 0.00 O+0 HETATM 82 C UNK 0 6.536 -8.568 0.891 0.00 0.00 C+0 HETATM 83 O UNK 0 6.689 -9.605 1.833 0.00 0.00 O+0 HETATM 84 C UNK 0 8.572 -7.568 -2.541 0.00 0.00 C+0 HETATM 85 O UNK 0 9.428 -7.885 -1.497 0.00 0.00 O+0 HETATM 86 C UNK 0 8.157 -6.145 -2.585 0.00 0.00 C+0 HETATM 87 O UNK 0 9.227 -5.266 -2.542 0.00 0.00 O+0 HETATM 88 C UNK 0 7.649 -2.485 -4.183 0.00 0.00 C+0 HETATM 89 O UNK 0 8.975 -2.734 -4.157 0.00 0.00 O+0 HETATM 90 C UNK 0 7.105 -2.048 -2.864 0.00 0.00 C+0 HETATM 91 O UNK 0 7.448 -0.713 -2.669 0.00 0.00 O+0 HETATM 92 O UNK 0 3.728 -3.522 -0.435 0.00 0.00 O+0 HETATM 93 C UNK 0 3.469 -3.924 0.840 0.00 0.00 C+0 HETATM 94 C UNK 0 2.072 -4.491 1.010 0.00 0.00 C+0 HETATM 95 C UNK 0 1.700 -1.123 3.468 0.00 0.00 C+0 HETATM 96 O UNK 0 1.042 -1.775 2.446 0.00 0.00 O+0 HETATM 97 C UNK 0 2.136 0.252 3.125 0.00 0.00 C+0 HETATM 98 O UNK 0 1.053 1.090 2.978 0.00 0.00 O+0 HETATM 99 C UNK 0 2.424 4.033 3.093 0.00 0.00 C+0 HETATM 100 O UNK 0 3.385 4.061 2.114 0.00 0.00 O+0 HETATM 101 C UNK 0 2.172 5.453 3.648 0.00 0.00 C+0 HETATM 102 O UNK 0 1.425 6.233 2.829 0.00 0.00 O+0 HETATM 103 O UNK 0 -1.640 5.437 5.803 0.00 0.00 O+0 HETATM 104 C UNK 0 -2.693 4.816 5.090 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.228 3.864 4.033 0.00 0.00 C+0 HETATM 106 C UNK 0 -7.235 6.153 5.216 0.00 0.00 C+0 HETATM 107 O UNK 0 -7.184 4.745 5.401 0.00 0.00 O+0 HETATM 108 C UNK 0 -8.348 6.437 4.263 0.00 0.00 C+0 HETATM 109 O UNK 0 -9.514 6.618 5.057 0.00 0.00 O+0 HETATM 110 C UNK 0 -9.580 6.410 0.511 0.00 0.00 C+0 HETATM 111 O UNK 0 -8.942 5.197 0.716 0.00 0.00 O+0 HETATM 112 C UNK 0 -9.761 6.665 -0.978 0.00 0.00 C+0 HETATM 113 O UNK 0 -10.565 7.777 -1.218 0.00 0.00 O+0 HETATM 114 C UNK 0 -8.150 4.193 -3.437 0.00 0.00 C+0 HETATM 115 O UNK 0 -8.867 3.663 -2.341 0.00 0.00 O+0 HETATM 116 C UNK 0 -7.265 3.082 -3.917 0.00 0.00 C+0 HETATM 117 O UNK 0 -8.099 2.142 -4.544 0.00 0.00 O+0 HETATM 118 C UNK 0 -6.255 3.659 -4.915 0.00 0.00 C+0 HETATM 119 N UNK 0 -5.447 2.573 -5.319 0.00 0.00 N+0 HETATM 120 C UNK 0 -4.529 2.674 -6.366 0.00 0.00 C+0 HETATM 121 C UNK 0 -3.425 3.599 -6.092 0.00 0.00 C+0 HETATM 122 C UNK 0 -2.327 3.179 -5.479 0.00 0.00 C+0 HETATM 123 C UNK 0 -1.245 4.194 -5.236 0.00 0.00 C+0 HETATM 124 O UNK 0 -1.024 4.282 -3.861 0.00 0.00 O+0 HETATM 125 C UNK 0 -2.061 1.812 -5.013 0.00 0.00 C+0 HETATM 126 O UNK 0 -1.912 1.725 -3.639 0.00 0.00 O+0 HETATM 127 C UNK 0 -3.112 0.805 -5.446 0.00 0.00 C+0 HETATM 128 O UNK 0 -2.442 -0.351 -5.886 0.00 0.00 O+0 HETATM 129 C UNK 0 -3.903 1.307 -6.631 0.00 0.00 C+0 HETATM 130 O UNK 0 -4.856 0.351 -6.944 0.00 0.00 O+0 HETATM 131 H UNK 0 -6.287 6.886 -4.849 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.090 5.729 -6.258 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.664 6.479 -5.421 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.501 4.643 -4.231 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.793 6.254 -3.656 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.589 7.301 -2.643 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.710 7.710 -0.458 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.942 8.910 -2.637 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.151 10.063 -1.211 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.125 10.370 -1.838 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.716 8.138 1.742 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.080 8.210 3.374 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.413 10.325 2.770 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.369 10.527 4.294 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.641 9.679 5.159 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.210 8.643 4.904 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.068 6.173 3.426 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.062 4.954 5.374 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.669 5.578 3.344 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.826 7.741 5.284 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.979 7.513 2.429 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.341 6.678 2.900 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.102 8.769 3.487 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.564 4.957 4.162 0.00 0.00 H+0 HETATM 155 H UNK 0 0.752 4.278 4.607 0.00 0.00 H+0 HETATM 156 H UNK 0 3.036 5.675 6.195 0.00 0.00 H+0 HETATM 157 H UNK 0 1.519 4.863 7.787 0.00 0.00 H+0 HETATM 158 H UNK 0 3.022 3.938 7.803 0.00 0.00 H+0 HETATM 159 H UNK 0 0.834 2.721 7.886 0.00 0.00 H+0 HETATM 160 H UNK 0 1.776 2.730 4.686 0.00 0.00 H+0 HETATM 161 H UNK 0 2.304 1.066 5.047 0.00 0.00 H+0 HETATM 162 H UNK 0 6.054 -0.338 5.475 0.00 0.00 H+0 HETATM 163 H UNK 0 5.899 1.135 4.477 0.00 0.00 H+0 HETATM 164 H UNK 0 5.579 0.852 7.144 0.00 0.00 H+0 HETATM 165 H UNK 0 4.830 -2.005 4.828 0.00 0.00 H+0 HETATM 166 H UNK 0 2.360 -2.577 4.922 0.00 0.00 H+0 HETATM 167 H UNK 0 3.435 -3.949 3.511 0.00 0.00 H+0 HETATM 168 H UNK 0 3.043 -1.934 1.351 0.00 0.00 H+0 HETATM 169 H UNK 0 5.609 -2.721 2.694 0.00 0.00 H+0 HETATM 170 H UNK 0 4.734 -0.487 1.059 0.00 0.00 H+0 HETATM 171 H UNK 0 6.605 -2.064 0.383 0.00 0.00 H+0 HETATM 172 H UNK 0 7.042 -3.944 1.558 0.00 0.00 H+0 HETATM 173 H UNK 0 4.660 -1.725 -0.784 0.00 0.00 H+0 HETATM 174 H UNK 0 5.205 -1.306 -2.382 0.00 0.00 H+0 HETATM 175 H UNK 0 3.998 -3.172 -3.784 0.00 0.00 H+0 HETATM 176 H UNK 0 5.144 -0.616 -5.015 0.00 0.00 H+0 HETATM 177 H UNK 0 3.577 -1.486 -5.373 0.00 0.00 H+0 HETATM 178 H UNK 0 2.767 -0.838 -3.523 0.00 0.00 H+0 HETATM 179 H UNK 0 7.386 -4.177 -5.424 0.00 0.00 H+0 HETATM 180 H UNK 0 7.816 -5.977 -4.684 0.00 0.00 H+0 HETATM 181 H UNK 0 5.407 -6.701 -3.102 0.00 0.00 H+0 HETATM 182 H UNK 0 6.129 -7.172 -6.050 0.00 0.00 H+0 HETATM 183 H UNK 0 5.040 -5.904 -5.450 0.00 0.00 H+0 HETATM 184 H UNK 0 4.388 -8.329 -5.974 0.00 0.00 H+0 HETATM 185 H UNK 0 7.712 -9.468 -2.456 0.00 0.00 H+0 HETATM 186 H UNK 0 7.002 -10.058 -0.678 0.00 0.00 H+0 HETATM 187 H UNK 0 4.292 -9.115 -1.096 0.00 0.00 H+0 HETATM 188 H UNK 0 3.933 -11.569 -1.185 0.00 0.00 H+0 HETATM 189 H UNK 0 5.621 -11.848 -0.700 0.00 0.00 H+0 HETATM 190 H UNK 0 6.310 -11.388 -2.634 0.00 0.00 H+0 HETATM 191 H UNK 0 4.598 -9.279 2.612 0.00 0.00 H+0 HETATM 192 H UNK 0 3.198 -9.191 3.649 0.00 0.00 H+0 HETATM 193 H UNK 0 0.583 -6.394 2.599 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.160 -6.456 4.861 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.411 -8.195 4.877 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.356 -7.570 4.267 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.165 -8.274 2.065 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.392 -8.156 -0.029 0.00 0.00 H+0 HETATM 199 H UNK 0 0.782 -9.958 0.851 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.395 -11.502 2.294 0.00 0.00 H+0 HETATM 201 H UNK 0 0.902 -9.927 3.917 0.00 0.00 H+0 HETATM 202 H UNK 0 1.473 -11.850 3.382 0.00 0.00 H+0 HETATM 203 H UNK 0 5.373 -7.174 2.053 0.00 0.00 H+0 HETATM 204 H UNK 0 3.918 -6.946 -0.077 0.00 0.00 H+0 HETATM 205 H UNK 0 7.293 -7.796 0.964 0.00 0.00 H+0 HETATM 206 H UNK 0 7.567 -9.531 2.253 0.00 0.00 H+0 HETATM 207 H UNK 0 9.089 -7.820 -3.472 0.00 0.00 H+0 HETATM 208 H UNK 0 9.038 -7.533 -0.660 0.00 0.00 H+0 HETATM 209 H UNK 0 7.534 -5.935 -1.653 0.00 0.00 H+0 HETATM 210 H UNK 0 9.275 -4.747 -1.680 0.00 0.00 H+0 HETATM 211 H UNK 0 7.448 -1.753 -4.998 0.00 0.00 H+0 HETATM 212 H UNK 0 9.575 -1.971 -4.091 0.00 0.00 H+0 HETATM 213 H UNK 0 7.675 -2.614 -2.065 0.00 0.00 H+0 HETATM 214 H UNK 0 6.657 -0.124 -2.649 0.00 0.00 H+0 HETATM 215 H UNK 0 4.174 -4.715 1.140 0.00 0.00 H+0 HETATM 216 H UNK 0 1.800 -4.405 2.104 0.00 0.00 H+0 HETATM 217 H UNK 0 1.379 -3.791 0.505 0.00 0.00 H+0 HETATM 218 H UNK 0 1.955 -5.522 0.680 0.00 0.00 H+0 HETATM 219 H UNK 0 0.952 -1.022 4.308 0.00 0.00 H+0 HETATM 220 H UNK 0 0.134 -2.046 2.703 0.00 0.00 H+0 HETATM 221 H UNK 0 2.721 0.266 2.214 0.00 0.00 H+0 HETATM 222 H UNK 0 0.448 0.989 3.737 0.00 0.00 H+0 HETATM 223 H UNK 0 1.463 3.726 2.658 0.00 0.00 H+0 HETATM 224 H UNK 0 4.091 4.704 2.438 0.00 0.00 H+0 HETATM 225 H UNK 0 3.155 5.882 3.834 0.00 0.00 H+0 HETATM 226 H UNK 0 1.174 5.849 1.962 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.319 4.297 5.810 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.112 3.196 3.777 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.002 4.346 3.047 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.456 3.196 4.412 0.00 0.00 H+0 HETATM 231 H UNK 0 -7.286 6.696 6.170 0.00 0.00 H+0 HETATM 232 H UNK 0 -6.836 4.353 4.553 0.00 0.00 H+0 HETATM 233 H UNK 0 -8.565 5.529 3.678 0.00 0.00 H+0 HETATM 234 H UNK 0 -9.606 5.795 5.605 0.00 0.00 H+0 HETATM 235 H UNK 0 -10.618 6.322 0.923 0.00 0.00 H+0 HETATM 236 H UNK 0 -9.569 4.446 0.764 0.00 0.00 H+0 HETATM 237 H UNK 0 -10.217 5.795 -1.436 0.00 0.00 H+0 HETATM 238 H UNK 0 -11.230 7.889 -0.490 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.940 4.391 -4.212 0.00 0.00 H+0 HETATM 240 H UNK 0 -9.352 2.861 -2.581 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.733 2.669 -3.043 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.626 2.648 -5.218 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.912 4.000 -5.770 0.00 0.00 H+0 HETATM 244 H UNK 0 -5.320 1.823 -4.627 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.035 2.933 -7.334 0.00 0.00 H+0 HETATM 246 H UNK 0 -3.516 4.640 -6.419 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.329 3.836 -5.721 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.579 5.201 -5.559 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.548 5.119 -3.646 0.00 0.00 H+0 HETATM 250 H UNK 0 -1.052 1.518 -5.437 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.612 2.161 -3.123 0.00 0.00 H+0 HETATM 252 H UNK 0 -3.770 0.491 -4.612 0.00 0.00 H+0 HETATM 253 H UNK 0 -1.680 -0.596 -5.333 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.228 1.411 -7.487 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.133 -0.117 -6.108 0.00 0.00 H+0 CONECT 1 2 131 132 133 CONECT 2 1 3 118 134 CONECT 3 2 4 CONECT 4 3 5 114 135 CONECT 5 4 6 CONECT 6 5 7 112 136 CONECT 7 6 8 10 137 CONECT 8 7 9 138 139 CONECT 9 8 140 CONECT 10 7 11 CONECT 11 10 12 110 141 CONECT 12 11 13 CONECT 13 12 14 108 142 CONECT 14 13 15 17 CONECT 15 14 16 143 144 CONECT 16 15 145 CONECT 17 14 18 146 CONECT 18 17 19 106 147 CONECT 19 18 20 148 CONECT 20 19 21 104 149 CONECT 21 20 22 23 150 CONECT 22 21 151 CONECT 23 21 24 25 152 CONECT 24 23 153 CONECT 25 23 26 103 154 CONECT 26 25 27 CONECT 27 26 28 101 155 CONECT 28 27 29 31 156 CONECT 29 28 30 157 158 CONECT 30 29 159 CONECT 31 28 32 CONECT 32 31 33 99 160 CONECT 33 32 34 CONECT 34 33 35 97 161 CONECT 35 34 36 38 CONECT 36 35 37 162 163 CONECT 37 36 164 CONECT 38 35 39 165 CONECT 39 38 40 95 166 CONECT 40 39 41 167 CONECT 41 40 42 93 168 CONECT 42 41 43 44 169 CONECT 43 42 170 CONECT 44 42 45 46 171 CONECT 45 44 172 CONECT 46 44 47 92 173 CONECT 47 46 48 CONECT 48 47 49 90 174 CONECT 49 48 50 52 175 CONECT 50 49 51 176 177 CONECT 51 50 178 CONECT 52 49 53 CONECT 53 52 54 88 179 CONECT 54 53 55 CONECT 55 54 56 86 180 CONECT 56 55 57 59 181 CONECT 57 56 58 182 183 CONECT 58 57 184 CONECT 59 56 60 CONECT 60 59 61 84 185 CONECT 61 60 62 CONECT 62 61 63 82 186 CONECT 63 62 64 66 187 CONECT 64 63 65 188 189 CONECT 65 64 190 CONECT 66 63 67 CONECT 67 66 68 80 191 CONECT 68 67 69 CONECT 69 68 70 78 192 CONECT 70 69 71 CONECT 71 70 72 74 193 CONECT 72 71 73 194 195 CONECT 73 72 196 CONECT 74 71 75 76 197 CONECT 75 74 198 CONECT 76 74 77 78 199 CONECT 77 76 200 CONECT 78 76 79 69 201 CONECT 79 78 202 CONECT 80 67 81 82 203 CONECT 81 80 204 CONECT 82 80 83 62 205 CONECT 83 82 206 CONECT 84 60 85 86 207 CONECT 85 84 208 CONECT 86 84 87 55 209 CONECT 87 86 210 CONECT 88 53 89 90 211 CONECT 89 88 212 CONECT 90 88 91 48 213 CONECT 91 90 214 CONECT 92 46 93 CONECT 93 92 94 41 215 CONECT 94 93 216 217 218 CONECT 95 39 96 97 219 CONECT 96 95 220 CONECT 97 95 98 34 221 CONECT 98 97 222 CONECT 99 32 100 101 223 CONECT 100 99 224 CONECT 101 99 102 27 225 CONECT 102 101 226 CONECT 103 25 104 CONECT 104 103 105 20 227 CONECT 105 104 228 229 230 CONECT 106 18 107 108 231 CONECT 107 106 232 CONECT 108 106 109 13 233 CONECT 109 108 234 CONECT 110 11 111 112 235 CONECT 111 110 236 CONECT 112 110 113 6 237 CONECT 113 112 238 CONECT 114 4 115 116 239 CONECT 115 114 240 CONECT 116 114 117 118 241 CONECT 117 116 242 CONECT 118 116 119 2 243 CONECT 119 118 120 244 CONECT 120 119 121 129 245 CONECT 121 120 122 246 CONECT 122 121 123 125 CONECT 123 122 124 247 248 CONECT 124 123 249 CONECT 125 122 126 127 250 CONECT 126 125 251 CONECT 127 125 128 129 252 CONECT 128 127 253 CONECT 129 127 130 120 254 CONECT 130 129 255 CONECT 131 1 CONECT 132 1 CONECT 133 1 CONECT 134 2 CONECT 135 4 CONECT 136 6 CONECT 137 7 CONECT 138 8 CONECT 139 8 CONECT 140 9 CONECT 141 11 CONECT 142 13 CONECT 143 15 CONECT 144 15 CONECT 145 16 CONECT 146 17 CONECT 147 18 CONECT 148 19 CONECT 149 20 CONECT 150 21 CONECT 151 22 CONECT 152 23 CONECT 153 24 CONECT 154 25 CONECT 155 27 CONECT 156 28 CONECT 157 29 CONECT 158 29 CONECT 159 30 CONECT 160 32 CONECT 161 34 CONECT 162 36 CONECT 163 36 CONECT 164 37 CONECT 165 38 CONECT 166 39 CONECT 167 40 CONECT 168 41 CONECT 169 42 CONECT 170 43 CONECT 171 44 CONECT 172 45 CONECT 173 46 CONECT 174 48 CONECT 175 49 CONECT 176 50 CONECT 177 50 CONECT 178 51 CONECT 179 53 CONECT 180 55 CONECT 181 56 CONECT 182 57 CONECT 183 57 CONECT 184 58 CONECT 185 60 CONECT 186 62 CONECT 187 63 CONECT 188 64 CONECT 189 64 CONECT 190 65 CONECT 191 67 CONECT 192 69 CONECT 193 71 CONECT 194 72 CONECT 195 72 CONECT 196 73 CONECT 197 74 CONECT 198 75 CONECT 199 76 CONECT 200 77 CONECT 201 78 CONECT 202 79 CONECT 203 80 CONECT 204 81 CONECT 205 82 CONECT 206 83 CONECT 207 84 CONECT 208 85 CONECT 209 86 CONECT 210 87 CONECT 211 88 CONECT 212 89 CONECT 213 90 CONECT 214 91 CONECT 215 93 CONECT 216 94 CONECT 217 94 CONECT 218 94 CONECT 219 95 CONECT 220 96 CONECT 221 97 CONECT 222 98 CONECT 223 99 CONECT 224 100 CONECT 225 101 CONECT 226 102 CONECT 227 104 CONECT 228 105 CONECT 229 105 CONECT 230 105 CONECT 231 106 CONECT 232 107 CONECT 233 108 CONECT 234 109 CONECT 235 110 CONECT 236 111 CONECT 237 112 CONECT 238 113 CONECT 239 114 CONECT 240 115 CONECT 241 116 CONECT 242 117 CONECT 243 118 CONECT 244 119 CONECT 245 120 CONECT 246 121 CONECT 247 123 CONECT 248 123 CONECT 249 124 CONECT 250 125 CONECT 251 126 CONECT 252 127 CONECT 253 128 CONECT 254 129 CONECT 255 130 MASTER 0 0 0 0 0 0 0 0 255 0 532 0 END SMILES for NP0021905 (Trestatin C)[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]7([H])C(=C([H])[C@]([H])(N([H])[C@]8([H])[C@]([H])(O[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%11([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%12([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%12([H])O[H])O[C@]%11([H])C([H])([H])O[H])O[C@]%10([H])C([H])([H])O[H])O[C@]9([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021905 (Trestatin C)InChI=1S/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)42(96)35(22)89)39(93)51(105)67(114-16)125-62-26(11-83)118-70(55(109)46(62)100)123-60-20(8-80)5-23(36(90)44(60)98)77-32-17(2)115-68(52(106)40(32)94)126-63-27(12-84)119-71(56(110)47(63)101)124-61-21(9-81)6-24(37(91)45(61)99)78-33-18(3)116-69(53(107)41(33)95)127-64-28(13-85)120-72(57(111)48(64)102)128-65-29(14-86)121-73(58(112)49(65)103)129-66-30(15-87)122-75(59(113)50(66)104)130-74-54(108)43(97)38(92)25(10-82)117-74/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,22+,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1 3D Structure for NP0021905 (Trestatin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H125N3O52 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1900.7940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1899.72291 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1R,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1R,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(N[C@@H]4[C@@H](C)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](N[C@@H]7[C@@H](C)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](CO)O[C@H](O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C=C6CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)42(96)35(22)89)39(93)51(105)67(114-16)125-62-26(11-83)118-70(55(109)46(62)100)123-60-20(8-80)5-23(36(90)44(60)98)77-32-17(2)115-68(52(106)40(32)94)126-63-27(12-84)119-71(56(110)47(63)101)124-61-21(9-81)6-24(37(91)45(61)99)78-33-18(3)116-69(53(107)41(33)95)127-64-28(13-85)120-72(57(111)48(64)102)128-65-29(14-86)121-73(58(112)49(65)103)129-66-30(15-87)122-75(59(113)50(66)104)130-74-54(108)43(97)38(92)25(10-82)117-74/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,22?,23?,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OBZZPMPQQQMTMK-FPAWZWHZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020936 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 2342496 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 3085661 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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