Showing NP-Card for Bispolide B2b (NP0007031)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:56:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bispolide B2b | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bispolide B2b is found in Microbispora. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007031 (Bispolide B2b)
Mrv1652307012119083D
184188 0 0 0 0 999 V2000
0.4876 -4.8333 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0007031 (Bispolide B2b)
RDKit 3D
184188 0 0 0 0 0 0 0 0999 V2000
0.4876 -4.8333 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -3.8351 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2173 -1.4568 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -1.4223 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -2.0049 1.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6553 -2.3291 2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -3.3448 3.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.8377 0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9864 0.3048 -2.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.2210 -0.2443 -0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0007031 (Bispolide B2b)
Mrv1652307012119083D
184188 0 0 0 0 999 V2000
0.4876 -4.8333 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2630 -5.8645 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 -4.5215 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5456 -4.2951 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -2.9708 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 -1.5067 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5959 -0.8898 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -0.9338 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 -2.8269 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -1.4447 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5607 -2.7757 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -2.9895 3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -4.3161 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -3.5213 3.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 -0.1114 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9505 -1.9833 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -2.1075 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 -3.4329 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -2.4416 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 -1.1173 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4345 1.1628 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 1.2689 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 0.9858 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2997 -1.1482 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7268 0.3476 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4068 0.1956 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1343 1.5791 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2926 1.1355 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2745 0.1860 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4517 1.5220 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5095 2.6251 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7231 2.7316 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2301 1.0248 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0578 2.2416 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0374 4.5701 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9130 4.7845 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8906 3.9070 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5830 5.9054 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7368 3.8083 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5782 4.2070 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1483 -0.9345 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0665 -2.9288 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8349 -2.0788 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5970 -0.5738 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1781 -2.0264 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3855 -0.7317 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7710 -2.7490 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3141 -3.4703 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5948 -3.1818 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8854 -2.0307 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 2.9056 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1763 3.8032 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 1.3468 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 3.1144 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 1.5896 5.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 0.6927 4.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0666 2.4374 4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 1.6927 3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 2.9566 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7283 1.5707 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5547 -0.0279 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 -1.5204 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 0.0901 3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -0.8517 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -1.1121 4.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 0.5499 4.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -1.0343 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0604 -2.4111 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -3.8422 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -2.8311 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0610 -3.5752 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 -2.0357 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9836 0.4942 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3354 -1.5379 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6500 0.0716 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1123 -1.8424 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7899 0.9671 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4617 -0.6736 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9666 0.3483 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5425 -0.1635 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1409 -1.5780 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7280 -1.3612 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8588 0.1081 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2999 -2.1842 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4504 0.3626 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2330 1.7603 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.5314 2.5818 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3281 1.9032 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4445 1.1618 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9252 2.6252 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5412 4.3065 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5924 2.9913 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2710 3.4974 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1474 3.2558 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2667 4.8547 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3236 1.7386 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6235 4.0931 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6902 3.9339 -3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2371 3.3192 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 -5.1964 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 -5.1480 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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10 38 1 0 0 0 0
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39 41 1 0 0 0 0
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44 45 1 0 0 0 0
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46 47 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
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55 56 1 0 0 0 0
55 57 1 0 0 0 0
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58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
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63 64 1 0 0 0 0
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65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
61 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
52 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 2 0 0 0 0
82 3 1 0 0 0 0
37 16 1 0 0 0 0
77 58 1 0 0 0 0
30 22 1 0 0 0 0
71 63 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 6 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 1 0 0 0
11 98 1 1 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 6 0 0 0
14103 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 1 0 0 0
22112 1 1 0 0 0
24113 1 6 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 6 0 0 0
27118 1 0 0 0 0
28119 1 1 0 0 0
29120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
32123 1 6 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 0 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
35129 1 6 0 0 0
36130 1 0 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
45138 1 0 0 0 0
45139 1 0 0 0 0
46140 1 0 0 0 0
47141 1 0 0 0 0
48142 1 0 0 0 0
49143 1 6 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 0 0 0 0
51147 1 0 0 0 0
51148 1 0 0 0 0
52149 1 6 0 0 0
53150 1 1 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 6 0 0 0
56155 1 0 0 0 0
57156 1 0 0 0 0
57157 1 0 0 0 0
59158 1 0 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
61161 1 6 0 0 0
63162 1 6 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
65165 1 1 0 0 0
66166 1 0 0 0 0
67167 1 6 0 0 0
68168 1 0 0 0 0
69169 1 6 0 0 0
70170 1 0 0 0 0
70171 1 0 0 0 0
70172 1 0 0 0 0
72173 1 1 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
75179 1 6 0 0 0
76180 1 0 0 0 0
76181 1 0 0 0 0
76182 1 0 0 0 0
81183 1 0 0 0 0
82184 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007031
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])C([H])([H])[H])/C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C1([H])[H])/C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H102O19/c1-14-41-22-20-24-43(16-3)59(35(7)48(65)31-62(73)33-50(45(18-5)37(9)81-62)77-54-30-47(64)55(69)39(11)75-54)79-52(67)28-26-42(15-2)23-21-25-44(17-4)60(80-53(68)29-27-41)36(8)49(66)32-63(74-13)34-51(46(19-6)38(10)82-63)78-61-58(72)57(71)56(70)40(12)76-61/h20-29,35-40,43-51,54-61,64-66,69-73H,14-19,30-34H2,1-13H3/b24-20-,25-21-,28-26-,29-27-,41-22-,42-23-/t35-,36+,37-,38-,39-,40-,43+,44+,45-,46+,47+,48-,49+,50-,51+,54+,55+,56+,57-,58+,59+,60-,61-,62+,63-/m1/s1
> <INCHI_KEY>
JZUWMNDFGYWJGS-FFUMZHBLSA-N
> <FORMULA>
C63H102O19
> <MOLECULAR_WEIGHT>
1163.49
> <EXACT_MASS>
1162.701531064
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
129.86231515591857
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7Z,10R,13Z,15Z,17Z,19S,20S)-10-[(2R)-4-[(2S,4R,5R,6R)-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2S,3S)-4-[(2R,4S,5S,6R)-5-ethyl-2-methoxy-6-methyl-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
> <ALOGPS_LOGP>
4.74
> <JCHEM_LOGP>
8.712264927333333
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.319388069708776
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709724487747797
> <JCHEM_PKA_STRONGEST_BASIC>
-2.929443717526074
> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995
> <JCHEM_REFRACTIVITY>
310.7585
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,10R,13Z,15Z,17Z,19S,20S)-10-[(2R)-4-[(2S,4R,5R,6R)-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2S,3S)-4-[(2R,4S,5S,6R)-5-ethyl-2-methoxy-6-methyl-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007031 (Bispolide B2b)
RDKit 3D
184188 0 0 0 0 0 0 0 0999 V2000
0.4876 -4.8333 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -3.8351 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -3.4044 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 -2.0972 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 -1.4568 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -1.4223 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -2.0049 1.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6553 -2.3291 2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -3.3448 3.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.8377 0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1838 -1.3694 -0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4966 -2.4429 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8736 -0.4339 -1.7277 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9864 0.3048 -2.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9610 0.4385 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2210 -0.2443 -0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8988 -0.9852 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5575 -0.3393 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 0.7015 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7273 0.1832 -0.7592 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3763 1.2005 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3348 1.8910 -0.7985 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5717 1.8909 -1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5445 2.6445 -0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8898 2.0810 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1500 4.1031 -0.5962 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1576 4.7856 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8388 4.1767 0.1367 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3561 5.4897 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8360 3.3319 -0.6374 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6448 3.4336 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8780 -1.0998 -1.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0206 -1.9255 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3346 -1.2629 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6174 -1.9375 -1.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5449 -2.6365 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5539 -1.1840 -1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -0.3279 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 0.7605 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 0.5154 -2.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 2.1427 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 2.6233 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 2.1635 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3174 2.0650 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 1.7086 4.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.8952 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 1.9990 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 1.1345 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 -0.1340 1.6033 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5208 -0.4543 3.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 -0.3990 4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 -1.3968 0.7257 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007031 (Bispolide B2b)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 0.488 -4.833 -2.171 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.562 -3.835 -1.714 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.275 -3.404 -0.291 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.084 -2.097 -0.106 0.00 0.00 C+0 HETATM 5 C UNK 0 0.217 -1.457 1.148 0.00 0.00 C+0 HETATM 6 C UNK 0 1.425 -1.422 1.657 0.00 0.00 C+0 HETATM 7 C UNK 0 2.656 -2.005 1.043 0.00 0.00 C+0 HETATM 8 C UNK 0 3.655 -2.329 2.085 0.00 0.00 C+0 HETATM 9 C UNK 0 3.122 -3.345 3.087 0.00 0.00 C+0 HETATM 10 C UNK 0 3.189 -0.838 0.098 0.00 0.00 C+0 HETATM 11 C UNK 0 4.184 -1.369 -0.849 0.00 0.00 C+0 HETATM 12 C UNK 0 3.497 -2.443 -1.711 0.00 0.00 C+0 HETATM 13 C UNK 0 4.874 -0.434 -1.728 0.00 0.00 C+0 HETATM 14 O UNK 0 3.986 0.305 -2.551 0.00 0.00 O+0 HETATM 15 C UNK 0 5.961 0.439 -1.289 0.00 0.00 C+0 HETATM 16 C UNK 0 7.221 -0.244 -0.764 0.00 0.00 C+0 HETATM 17 O UNK 0 6.899 -0.985 0.336 0.00 0.00 O+0 HETATM 18 C UNK 0 6.558 -0.339 1.478 0.00 0.00 C+0 HETATM 19 C UNK 0 8.331 0.702 -0.523 0.00 0.00 C+0 HETATM 20 C UNK 0 9.727 0.183 -0.759 0.00 0.00 C+0 HETATM 21 O UNK 0 10.376 1.200 -1.500 0.00 0.00 O+0 HETATM 22 C UNK 0 11.335 1.891 -0.799 0.00 0.00 C+0 HETATM 23 O UNK 0 12.572 1.891 -1.401 0.00 0.00 O+0 HETATM 24 C UNK 0 13.544 2.644 -0.822 0.00 0.00 C+0 HETATM 25 C UNK 0 13.890 2.081 0.538 0.00 0.00 C+0 HETATM 26 C UNK 0 13.150 4.103 -0.596 0.00 0.00 C+0 HETATM 27 O UNK 0 14.158 4.786 0.079 0.00 0.00 O+0 HETATM 28 C UNK 0 11.839 4.177 0.137 0.00 0.00 C+0 HETATM 29 O UNK 0 11.356 5.490 0.068 0.00 0.00 O+0 HETATM 30 C UNK 0 10.836 3.332 -0.637 0.00 0.00 C+0 HETATM 31 O UNK 0 9.645 3.434 0.028 0.00 0.00 O+0 HETATM 32 C UNK 0 9.878 -1.100 -1.424 0.00 0.00 C+0 HETATM 33 C UNK 0 11.021 -1.926 -0.837 0.00 0.00 C+0 HETATM 34 C UNK 0 12.335 -1.263 -0.969 0.00 0.00 C+0 HETATM 35 C UNK 0 8.617 -1.938 -1.406 0.00 0.00 C+0 HETATM 36 C UNK 0 8.545 -2.636 -0.082 0.00 0.00 C+0 HETATM 37 O UNK 0 7.554 -1.184 -1.767 0.00 0.00 O+0 HETATM 38 O UNK 0 2.007 -0.328 -0.411 0.00 0.00 O+0 HETATM 39 C UNK 0 1.493 0.761 -0.973 0.00 0.00 C+0 HETATM 40 O UNK 0 0.908 0.515 -2.122 0.00 0.00 O+0 HETATM 41 C UNK 0 1.443 2.143 -0.598 0.00 0.00 C+0 HETATM 42 C UNK 0 0.979 2.623 0.513 0.00 0.00 C+0 HETATM 43 C UNK 0 0.379 2.163 1.723 0.00 0.00 C+0 HETATM 44 C UNK 0 1.317 2.065 2.917 0.00 0.00 C+0 HETATM 45 C UNK 0 0.663 1.709 4.218 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.914 1.895 2.029 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.032 1.999 1.190 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.018 1.135 1.047 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.383 -0.134 1.603 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.521 -0.454 3.027 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.514 -0.399 4.054 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.261 -1.397 0.726 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.485 -1.874 0.068 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.070 -3.118 -0.759 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.500 -1.173 -0.650 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.055 -0.433 -1.781 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.725 -0.649 -0.009 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.701 0.043 -0.981 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.040 -0.949 -1.929 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.998 0.252 -0.212 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.936 0.980 -1.186 0.00 0.00 C+0 HETATM 62 O UNK 0 -11.204 1.070 -0.707 0.00 0.00 O+0 HETATM 63 C UNK 0 -12.123 0.321 -1.443 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.599 -0.833 -0.583 0.00 0.00 C+0 HETATM 65 C UNK 0 -13.472 -0.366 0.537 0.00 0.00 C+0 HETATM 66 O UNK 0 -14.143 -1.432 1.131 0.00 0.00 O+0 HETATM 67 C UNK 0 -14.419 0.670 0.027 0.00 0.00 C+0 HETATM 68 O UNK 0 -14.205 1.908 0.621 0.00 0.00 O+0 HETATM 69 C UNK 0 -14.397 0.723 -1.470 0.00 0.00 C+0 HETATM 70 C UNK 0 -15.462 1.681 -1.925 0.00 0.00 C+0 HETATM 71 O UNK 0 -13.148 1.026 -2.001 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.288 2.306 -1.379 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.122 3.397 -1.934 0.00 0.00 C+0 HETATM 74 C UNK 0 -11.290 3.736 -1.044 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.008 2.053 -2.150 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.335 3.408 -2.320 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.208 1.105 -1.626 0.00 0.00 O+0 HETATM 78 O UNK 0 -2.637 -2.335 1.491 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.253 -3.482 1.933 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.058 -4.062 2.805 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.125 -4.379 1.741 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.229 -4.376 0.764 0.00 0.00 C+0 HETATM 83 H UNK 0 0.361 -4.934 -3.275 0.00 0.00 H+0 HETATM 84 H UNK 0 0.263 -5.864 -1.769 0.00 0.00 H+0 HETATM 85 H UNK 0 1.509 -4.521 -1.969 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.546 -4.295 -1.860 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.538 -2.971 -2.415 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.282 -1.507 -1.027 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.596 -0.890 1.685 0.00 0.00 H+0 HETATM 90 H UNK 0 1.572 -0.934 2.630 0.00 0.00 H+0 HETATM 91 H UNK 0 2.450 -2.827 0.362 0.00 0.00 H+0 HETATM 92 H UNK 0 3.991 -1.445 2.670 0.00 0.00 H+0 HETATM 93 H UNK 0 4.561 -2.776 1.629 0.00 0.00 H+0 HETATM 94 H UNK 0 2.212 -2.990 3.573 0.00 0.00 H+0 HETATM 95 H UNK 0 2.898 -4.316 2.611 0.00 0.00 H+0 HETATM 96 H UNK 0 3.904 -3.521 3.856 0.00 0.00 H+0 HETATM 97 H UNK 0 3.544 -0.111 0.849 0.00 0.00 H+0 HETATM 98 H UNK 0 4.950 -1.983 -0.284 0.00 0.00 H+0 HETATM 99 H UNK 0 2.458 -2.107 -1.894 0.00 0.00 H+0 HETATM 100 H UNK 0 3.525 -3.433 -1.256 0.00 0.00 H+0 HETATM 101 H UNK 0 3.984 -2.442 -2.731 0.00 0.00 H+0 HETATM 102 H UNK 0 5.370 -1.117 -2.538 0.00 0.00 H+0 HETATM 103 H UNK 0 4.434 1.163 -2.831 0.00 0.00 H+0 HETATM 104 H UNK 0 5.657 1.269 -0.608 0.00 0.00 H+0 HETATM 105 H UNK 0 6.323 0.986 -2.215 0.00 0.00 H+0 HETATM 106 H UNK 0 6.300 -1.148 2.231 0.00 0.00 H+0 HETATM 107 H UNK 0 5.727 0.348 1.435 0.00 0.00 H+0 HETATM 108 H UNK 0 7.407 0.196 1.973 0.00 0.00 H+0 HETATM 109 H UNK 0 8.134 1.579 -1.218 0.00 0.00 H+0 HETATM 110 H UNK 0 8.293 1.135 0.487 0.00 0.00 H+0 HETATM 111 H UNK 0 10.274 0.186 0.230 0.00 0.00 H+0 HETATM 112 H UNK 0 11.452 1.522 0.248 0.00 0.00 H+0 HETATM 113 H UNK 0 14.509 2.625 -1.403 0.00 0.00 H+0 HETATM 114 H UNK 0 14.723 2.732 0.930 0.00 0.00 H+0 HETATM 115 H UNK 0 14.230 1.025 0.502 0.00 0.00 H+0 HETATM 116 H UNK 0 13.058 2.242 1.248 0.00 0.00 H+0 HETATM 117 H UNK 0 13.037 4.570 -1.590 0.00 0.00 H+0 HETATM 118 H UNK 0 13.913 4.785 1.042 0.00 0.00 H+0 HETATM 119 H UNK 0 11.891 3.907 1.191 0.00 0.00 H+0 HETATM 120 H UNK 0 11.583 5.905 -0.803 0.00 0.00 H+0 HETATM 121 H UNK 0 10.737 3.808 -1.633 0.00 0.00 H+0 HETATM 122 H UNK 0 9.578 4.207 0.649 0.00 0.00 H+0 HETATM 123 H UNK 0 10.148 -0.935 -2.505 0.00 0.00 H+0 HETATM 124 H UNK 0 11.066 -2.929 -1.314 0.00 0.00 H+0 HETATM 125 H UNK 0 10.835 -2.079 0.264 0.00 0.00 H+0 HETATM 126 H UNK 0 12.597 -0.574 -0.170 0.00 0.00 H+0 HETATM 127 H UNK 0 13.178 -2.026 -0.977 0.00 0.00 H+0 HETATM 128 H UNK 0 12.386 -0.732 -1.943 0.00 0.00 H+0 HETATM 129 H UNK 0 8.771 -2.749 -2.169 0.00 0.00 H+0 HETATM 130 H UNK 0 9.314 -3.470 -0.127 0.00 0.00 H+0 HETATM 131 H UNK 0 7.595 -3.182 0.093 0.00 0.00 H+0 HETATM 132 H UNK 0 8.885 -2.031 0.784 0.00 0.00 H+0 HETATM 133 H UNK 0 1.843 2.906 -1.361 0.00 0.00 H+0 HETATM 134 H UNK 0 1.176 3.803 0.486 0.00 0.00 H+0 HETATM 135 H UNK 0 2.134 1.347 2.794 0.00 0.00 H+0 HETATM 136 H UNK 0 1.693 3.114 3.045 0.00 0.00 H+0 HETATM 137 H UNK 0 1.474 1.590 5.015 0.00 0.00 H+0 HETATM 138 H UNK 0 0.229 0.693 4.168 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.067 2.437 4.588 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.041 1.693 3.137 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.287 2.957 0.595 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.728 1.571 0.214 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.555 -0.028 1.392 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.945 -1.520 3.040 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.440 0.090 3.498 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.551 -0.852 3.768 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.856 -1.112 4.890 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.416 0.550 4.625 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.590 -1.034 -0.077 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.060 -2.411 0.933 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.589 -3.842 -0.103 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.531 -2.831 -1.659 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.061 -3.575 -1.051 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.999 -2.036 -1.295 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.984 0.494 -1.497 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.335 -1.538 0.357 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.650 0.072 0.797 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.112 -1.842 -1.511 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.790 0.967 0.604 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.462 -0.674 0.104 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.967 0.348 -2.115 0.00 0.00 H+0 HETATM 162 H UNK 0 -11.543 -0.164 -2.270 0.00 0.00 H+0 HETATM 163 H UNK 0 -13.141 -1.578 -1.204 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.728 -1.361 -0.160 0.00 0.00 H+0 HETATM 165 H UNK 0 -12.859 0.108 1.355 0.00 0.00 H+0 HETATM 166 H UNK 0 -14.300 -2.184 0.513 0.00 0.00 H+0 HETATM 167 H UNK 0 -15.450 0.363 0.320 0.00 0.00 H+0 HETATM 168 H UNK 0 -14.233 1.760 1.595 0.00 0.00 H+0 HETATM 169 H UNK 0 -14.672 -0.288 -1.840 0.00 0.00 H+0 HETATM 170 H UNK 0 -15.531 2.582 -1.281 0.00 0.00 H+0 HETATM 171 H UNK 0 -15.328 1.903 -2.988 0.00 0.00 H+0 HETATM 172 H UNK 0 -16.445 1.162 -1.813 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.925 2.625 -0.336 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.541 4.306 -2.204 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.592 2.991 -2.884 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.271 3.497 -1.449 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.147 3.256 -0.051 0.00 0.00 H+0 HETATM 178 H UNK 0 -11.267 4.855 -0.884 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.324 1.739 -3.167 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.624 4.093 -1.469 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.690 3.934 -3.233 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.237 3.319 -2.414 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.915 -5.196 2.480 0.00 0.00 H+0 HETATM 184 H UNK 0 0.576 -5.148 0.708 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 82 CONECT 4 3 5 88 CONECT 5 4 6 89 CONECT 6 5 7 90 CONECT 7 6 8 10 91 CONECT 8 7 9 92 93 CONECT 9 8 94 95 96 CONECT 10 7 11 38 97 CONECT 11 10 12 13 98 CONECT 12 11 99 100 101 CONECT 13 11 14 15 102 CONECT 14 13 103 CONECT 15 13 16 104 105 CONECT 16 15 17 19 37 CONECT 17 16 18 CONECT 18 17 106 107 108 CONECT 19 16 20 109 110 CONECT 20 19 21 32 111 CONECT 21 20 22 CONECT 22 21 23 30 112 CONECT 23 22 24 CONECT 24 23 25 26 113 CONECT 25 24 114 115 116 CONECT 26 24 27 28 117 CONECT 27 26 118 CONECT 28 26 29 30 119 CONECT 29 28 120 CONECT 30 28 31 22 121 CONECT 31 30 122 CONECT 32 20 33 35 123 CONECT 33 32 34 124 125 CONECT 34 33 126 127 128 CONECT 35 32 36 37 129 CONECT 36 35 130 131 132 CONECT 37 35 16 CONECT 38 10 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 133 CONECT 42 41 43 134 CONECT 43 42 44 46 CONECT 44 43 45 135 136 CONECT 45 44 137 138 139 CONECT 46 43 47 140 CONECT 47 46 48 141 CONECT 48 47 49 142 CONECT 49 48 50 52 143 CONECT 50 49 51 144 145 CONECT 51 50 146 147 148 CONECT 52 49 53 78 149 CONECT 53 52 54 55 150 CONECT 54 53 151 152 153 CONECT 55 53 56 57 154 CONECT 56 55 155 CONECT 57 55 58 156 157 CONECT 58 57 59 60 77 CONECT 59 58 158 CONECT 60 58 61 159 160 CONECT 61 60 62 72 161 CONECT 62 61 63 CONECT 63 62 64 71 162 CONECT 64 63 65 163 164 CONECT 65 64 66 67 165 CONECT 66 65 166 CONECT 67 65 68 69 167 CONECT 68 67 168 CONECT 69 67 70 71 169 CONECT 70 69 170 171 172 CONECT 71 69 63 CONECT 72 61 73 75 173 CONECT 73 72 74 174 175 CONECT 74 73 176 177 178 CONECT 75 72 76 77 179 CONECT 76 75 180 181 182 CONECT 77 75 58 CONECT 78 52 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 183 CONECT 82 81 3 184 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 7 CONECT 92 8 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 18 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 22 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 33 CONECT 126 34 CONECT 127 34 CONECT 128 34 CONECT 129 35 CONECT 130 36 CONECT 131 36 CONECT 132 36 CONECT 133 41 CONECT 134 42 CONECT 135 44 CONECT 136 44 CONECT 137 45 CONECT 138 45 CONECT 139 45 CONECT 140 46 CONECT 141 47 CONECT 142 48 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 51 CONECT 148 51 CONECT 149 52 CONECT 150 53 CONECT 151 54 CONECT 152 54 CONECT 153 54 CONECT 154 55 CONECT 155 56 CONECT 156 57 CONECT 157 57 CONECT 158 59 CONECT 159 60 CONECT 160 60 CONECT 161 61 CONECT 162 63 CONECT 163 64 CONECT 164 64 CONECT 165 65 CONECT 166 66 CONECT 167 67 CONECT 168 68 CONECT 169 69 CONECT 170 70 CONECT 171 70 CONECT 172 70 CONECT 173 72 CONECT 174 73 CONECT 175 73 CONECT 176 74 CONECT 177 74 CONECT 178 74 CONECT 179 75 CONECT 180 76 CONECT 181 76 CONECT 182 76 CONECT 183 81 CONECT 184 82 MASTER 0 0 0 0 0 0 0 0 184 0 376 0 END SMILES for NP0007031 (Bispolide B2b)[H]O[C@]([H])(C([H])([H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])C([H])([H])[H])/C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C1([H])[H])/C([H])([H])C([H])([H])[H] INCHI for NP0007031 (Bispolide B2b)InChI=1S/C63H102O19/c1-14-41-22-20-24-43(16-3)59(35(7)48(65)31-62(73)33-50(45(18-5)37(9)81-62)77-54-30-47(64)55(69)39(11)75-54)79-52(67)28-26-42(15-2)23-21-25-44(17-4)60(80-53(68)29-27-41)36(8)49(66)32-63(74-13)34-51(46(19-6)38(10)82-63)78-61-58(72)57(71)56(70)40(12)76-61/h20-29,35-40,43-51,54-61,64-66,69-73H,14-19,30-34H2,1-13H3/b24-20-,25-21-,28-26-,29-27-,41-22-,42-23-/t35-,36+,37-,38-,39-,40-,43+,44+,45-,46+,47+,48-,49+,50-,51+,54+,55+,56+,57-,58+,59+,60-,61-,62+,63-/m1/s1 3D Structure for NP0007031 (Bispolide B2b) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H102O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1163.4900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1162.70153 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7Z,10R,13Z,15Z,17Z,19S,20S)-10-[(2R)-4-[(2S,4R,5R,6R)-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2S,3S)-4-[(2R,4S,5S,6R)-5-ethyl-2-methoxy-6-methyl-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5Z,7Z,10R,13Z,15Z,17Z,19S,20S)-10-[(2R)-4-[(2S,4R,5R,6R)-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2S,3S)-4-[(2R,4S,5S,6R)-5-ethyl-2-methoxy-6-methyl-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1C(C)OC(O)(CC(O)C(C)C2OC(=O)\C=C/C(/CC)=C\C=C/C(CC)C(OC(=O)\C=C/C(/CC)=C\C=C/C2CC)C(C)C(O)CC2(CC(OC3OC(C)C(O)C(O)C3O)C(CC)C(C)O2)OC)CC1OC1CC(O)C(O)C(C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H102O19/c1-14-41-22-20-24-43(16-3)59(35(7)48(65)31-62(73)33-50(45(18-5)37(9)81-62)77-54-30-47(64)55(69)39(11)75-54)79-52(67)28-26-42(15-2)23-21-25-44(17-4)60(80-53(68)29-27-41)36(8)49(66)32-63(74-13)34-51(46(19-6)38(10)82-63)78-61-58(72)57(71)56(70)40(12)76-61/h20-29,35-40,43-51,54-61,64-66,69-73H,14-19,30-34H2,1-13H3/b24-20-,25-21-,28-26-,29-27-,41-22-,42-23- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZUWMNDFGYWJGS-FFUMZHBLSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
