Showing NP-Card for Bispolide B2a (NP0007030)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:56:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007030 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bispolide B2a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bispolide B2a is found in Microbispora. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007030 (Bispolide B2a)
Mrv1652307012119083D
184188 0 0 0 0 999 V2000
-0.7147 -5.6615 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0007030 (Bispolide B2a)
RDKit 3D
184188 0 0 0 0 0 0 0 0999 V2000
-0.7147 -5.6615 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 -4.1822 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.3623 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -2.4850 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -1.5927 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -1.4148 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -2.2034 1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3483 -2.3449 2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 -3.0589 3.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9619 -1.4863 0.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3642 -1.6294 -0.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5303 -0.7794 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -1.5662 0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5890 -1.8322 -0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2040 -0.4924 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7923 0.6859 0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9604 1.4604 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 1.9270 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2939 1.0426 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
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81183 1 0
82184 1 0
M END
3D SDF for NP0007030 (Bispolide B2a)
Mrv1652307012119083D
184188 0 0 0 0 999 V2000
-0.7147 -5.6615 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4325 -2.2034 1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5197 -3.0589 3.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8186 -3.9336 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 -3.9930 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 -2.4625 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -0.8058 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 -0.6611 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -3.2121 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7311 -1.4590 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 -3.1556 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -2.2402 4.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 -3.5857 4.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 -3.6799 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -2.2003 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4202 -2.7010 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9593 0.1632 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 -1.3098 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5715 -0.6845 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7559 -2.5711 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2609 -2.6548 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -0.9602 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 -0.1585 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2830 2.5019 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 2.5182 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4505 1.0224 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3676 -0.8044 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0552 0.4195 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4333 0.7006 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9639 -0.0111 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6350 -1.9989 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4977 -1.4853 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8286 -3.0492 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1444 -1.1032 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2494 -1.6748 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2340 -0.5208 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5140 0.8191 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2368 -0.3247 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7333 1.3907 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4768 0.9605 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 3.0280 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1267 2.4227 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8935 2.6411 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4930 4.9434 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8720 4.7642 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7633 4.6463 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 3.1206 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1373 4.5065 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9124 4.2857 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0097 3.2334 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 2.6772 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 2.2514 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -1.3672 -3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -1.0425 -3.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 -0.4835 -5.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 0.9861 -4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 0.6401 -5.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6487 -0.8748 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 1.0748 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 1.9569 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 2.0174 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 2.6341 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0941 0.9234 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 2.3888 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 1.3272 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 0.6153 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8512 -0.5796 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 0.3577 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3598 -1.6429 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 -2.2043 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4388 -1.7718 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4975 0.2348 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3064 2.4470 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8046 1.1142 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5103 -0.3926 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7667 3.0913 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2335 1.9944 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3250 0.2736 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4916 1.7922 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7278 0.3037 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6430 -1.3393 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1948 -0.4356 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7867 -1.8914 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0295 -0.2405 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2111 -3.3634 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5907 -1.6570 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0338 -3.6273 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6620 -1.8578 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9601 -1.7738 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2513 -3.0047 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1146 3.4662 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5848 2.5693 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7352 4.1407 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1393 4.7520 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8998 3.9640 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3583 3.0255 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6217 1.5579 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9103 4.0082 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8872 3.4530 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3503 2.6432 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7925 -2.9309 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -4.5720 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 2 0 0 0 0
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11 13 1 0 0 0 0
13 14 1 0 0 0 0
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31 32 1 0 0 0 0
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10 37 1 0 0 0 0
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40 41 2 0 0 0 0
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43 44 1 0 0 0 0
42 45 2 0 0 0 0
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46 47 2 0 0 0 0
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49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
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52 54 1 0 0 0 0
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56 57 1 0 0 0 0
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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
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
60 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
51 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
36 16 1 0 0 0 0
77 57 1 0 0 0 0
30 22 1 0 0 0 0
70 62 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 6 0 0 0
11 98 1 6 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 1 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
23113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 6 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
29121 1 0 0 0 0
29122 1 0 0 0 0
31123 1 1 0 0 0
32124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
34129 1 6 0 0 0
35130 1 0 0 0 0
35131 1 0 0 0 0
35132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
44137 1 0 0 0 0
44138 1 0 0 0 0
44139 1 0 0 0 0
45140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
48143 1 1 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
50146 1 0 0 0 0
50147 1 0 0 0 0
50148 1 0 0 0 0
51149 1 6 0 0 0
52150 1 1 0 0 0
53151 1 0 0 0 0
53152 1 0 0 0 0
53153 1 0 0 0 0
54154 1 6 0 0 0
55155 1 0 0 0 0
56156 1 0 0 0 0
56157 1 0 0 0 0
58158 1 0 0 0 0
59159 1 0 0 0 0
59160 1 0 0 0 0
60161 1 1 0 0 0
62162 1 1 0 0 0
64163 1 1 0 0 0
65164 1 0 0 0 0
65165 1 0 0 0 0
65166 1 0 0 0 0
66167 1 1 0 0 0
67168 1 0 0 0 0
68169 1 1 0 0 0
69170 1 0 0 0 0
70171 1 1 0 0 0
71172 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>
NP0007030
> <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])[C@]2([H])O[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])C2([H])[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)78-61-58(72)57(71)56(70)40(12)76-61)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)77-54-30-47(64)55(69)39(11)75-54/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>
LQZSXRNWHMNBRC-FFUMZHBLSA-N
> <FORMULA>
C63H102O19
> <MOLECULAR_WEIGHT>
1163.49
> <EXACT_MASS>
1162.701531064
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
130.38923482978842
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7Z,9S,13Z,15Z,17Z,19R,20R)-10-[(2S,3S)-4-[(2R,4R,5S,6S)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4S,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-{[(2S,3S,4R,5S,6S)-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>
4.75
> <JCHEM_LOGP>
8.712264927333333
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.31938973089132
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709722689623083
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9294437175565573
> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995
> <JCHEM_REFRACTIVITY>
310.75849999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,9S,13Z,15Z,17Z,19R,20R)-10-[(2S,3S)-4-[(2R,4R,5S,6S)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4S,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-{[(2S,3S,4R,5S,6S)-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 NP0007030 (Bispolide B2a)
RDKit 3D
184188 0 0 0 0 0 0 0 0999 V2000
-0.7147 -5.6615 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 -4.1822 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.3623 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -2.4850 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -1.5927 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -1.4148 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -2.2034 1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3483 -2.3449 2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 -3.0589 3.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9619 -1.4863 0.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3642 -1.6294 -0.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5303 -0.7794 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -1.5662 0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5890 -1.8322 -0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2040 -0.4924 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7923 0.6859 0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9604 1.4604 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 1.9270 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0881 0.2594 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 1.0426 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3823 0.7103 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3710 0.0517 0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5052 -1.3988 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7942 -2.0003 0.3524 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8341 -2.0091 1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9366 -1.1969 -0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0103 -1.3685 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6047 0.2518 -0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4921 0.5839 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5554 0.7244 0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0686 2.5275 0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9871 2.9185 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7722 4.3961 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7248 2.7432 0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9503 3.7427 2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3118 1.5395 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3359 -0.3352 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 0.8831 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 1.5333 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5698 1.7437 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 1.5221 -2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 0.3826 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.5586 -3.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 0.2382 -4.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 0.1393 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 0.8878 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 1.3807 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 1.2543 -0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8750 1.5380 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 1.4430 -2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 -0.1035 -0.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9301 -0.0237 0.5000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4026 -1.4729 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 0.7595 0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9045 2.1044 -0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1735 0.6520 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3825 1.4509 0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007030 (Bispolide B2a)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 -0.715 -5.662 -0.378 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.842 -4.182 -0.742 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.561 -3.362 0.511 0.00 0.00 C+0 HETATM 4 C UNK 0 0.457 -2.485 0.436 0.00 0.00 C+0 HETATM 5 C UNK 0 0.999 -1.593 1.386 0.00 0.00 C+0 HETATM 6 C UNK 0 2.247 -1.415 1.812 0.00 0.00 C+0 HETATM 7 C UNK 0 3.433 -2.203 1.305 0.00 0.00 C+0 HETATM 8 C UNK 0 4.348 -2.345 2.458 0.00 0.00 C+0 HETATM 9 C UNK 0 3.520 -3.059 3.577 0.00 0.00 C+0 HETATM 10 C UNK 0 3.962 -1.486 0.069 0.00 0.00 C+0 HETATM 11 C UNK 0 5.364 -1.629 -0.300 0.00 0.00 C+0 HETATM 12 C UNK 0 5.530 -0.779 -1.587 0.00 0.00 C+0 HETATM 13 C UNK 0 6.547 -1.566 0.494 0.00 0.00 C+0 HETATM 14 O UNK 0 7.589 -1.832 -0.580 0.00 0.00 O+0 HETATM 15 C UNK 0 7.204 -0.492 1.205 0.00 0.00 C+0 HETATM 16 C UNK 0 7.792 0.686 0.505 0.00 0.00 C+0 HETATM 17 O UNK 0 6.960 1.460 -0.251 0.00 0.00 O+0 HETATM 18 C UNK 0 5.949 1.927 0.594 0.00 0.00 C+0 HETATM 19 C UNK 0 9.088 0.259 -0.198 0.00 0.00 C+0 HETATM 20 C UNK 0 10.294 1.043 0.326 0.00 0.00 C+0 HETATM 21 O UNK 0 11.382 0.710 -0.461 0.00 0.00 O+0 HETATM 22 C UNK 0 12.371 0.052 0.276 0.00 0.00 C+0 HETATM 23 C UNK 0 12.505 -1.399 -0.152 0.00 0.00 C+0 HETATM 24 C UNK 0 13.794 -2.000 0.352 0.00 0.00 C+0 HETATM 25 O UNK 0 13.834 -2.009 1.753 0.00 0.00 O+0 HETATM 26 C UNK 0 14.937 -1.197 -0.175 0.00 0.00 C+0 HETATM 27 O UNK 0 16.010 -1.369 0.709 0.00 0.00 O+0 HETATM 28 C UNK 0 14.605 0.252 -0.374 0.00 0.00 C+0 HETATM 29 C UNK 0 14.492 0.584 -1.848 0.00 0.00 C+0 HETATM 30 O UNK 0 13.555 0.724 0.372 0.00 0.00 O+0 HETATM 31 C UNK 0 10.069 2.527 0.252 0.00 0.00 C+0 HETATM 32 C UNK 0 9.987 2.918 -1.207 0.00 0.00 C+0 HETATM 33 C UNK 0 9.772 4.396 -1.299 0.00 0.00 C+0 HETATM 34 C UNK 0 8.725 2.743 0.966 0.00 0.00 C+0 HETATM 35 C UNK 0 8.950 3.743 2.055 0.00 0.00 C+0 HETATM 36 O UNK 0 8.312 1.540 1.566 0.00 0.00 O+0 HETATM 37 O UNK 0 3.336 -0.335 -0.234 0.00 0.00 O+0 HETATM 38 C UNK 0 2.923 0.883 -0.300 0.00 0.00 C+0 HETATM 39 O UNK 0 2.774 1.533 0.837 0.00 0.00 O+0 HETATM 40 C UNK 0 2.570 1.744 -1.449 0.00 0.00 C+0 HETATM 41 C UNK 0 1.604 1.522 -2.325 0.00 0.00 C+0 HETATM 42 C UNK 0 0.709 0.383 -2.302 0.00 0.00 C+0 HETATM 43 C UNK 0 0.715 -0.559 -3.485 0.00 0.00 C+0 HETATM 44 C UNK 0 0.476 0.238 -4.766 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.209 0.139 -1.351 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.539 0.888 -0.194 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.716 1.381 0.165 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.003 1.254 -0.574 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.875 1.538 -2.020 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.151 1.443 -2.829 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.655 -0.104 -0.240 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.930 -0.024 0.500 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.403 -1.473 0.693 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.064 0.760 0.006 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.904 2.104 -0.183 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.173 0.652 1.074 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.383 1.451 0.680 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.927 2.791 0.571 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.390 1.301 1.803 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.813 1.514 1.260 0.00 0.00 C+0 HETATM 61 O UNK 0 -11.173 0.390 0.550 0.00 0.00 O+0 HETATM 62 C UNK 0 -12.339 -0.232 0.999 0.00 0.00 C+0 HETATM 63 O UNK 0 -13.353 -0.133 0.036 0.00 0.00 O+0 HETATM 64 C UNK 0 -14.204 -1.201 0.125 0.00 0.00 C+0 HETATM 65 C UNK 0 -15.383 -0.943 -0.824 0.00 0.00 C+0 HETATM 66 C UNK 0 -13.611 -2.518 -0.323 0.00 0.00 C+0 HETATM 67 O UNK 0 -13.640 -2.573 -1.728 0.00 0.00 O+0 HETATM 68 C UNK 0 -12.214 -2.599 0.202 0.00 0.00 C+0 HETATM 69 O UNK 0 -11.247 -2.359 -0.768 0.00 0.00 O+0 HETATM 70 C UNK 0 -12.035 -1.653 1.392 0.00 0.00 C+0 HETATM 71 O UNK 0 -12.837 -2.138 2.414 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.636 2.663 0.248 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.959 3.236 -0.171 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.651 3.766 1.083 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.857 2.071 -0.888 0.00 0.00 C+0 HETATM 76 C UNK 0 -9.223 3.131 -1.729 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.983 1.053 -0.501 0.00 0.00 O+0 HETATM 78 O UNK 0 -2.711 -0.764 0.537 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.371 -1.258 1.689 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.112 -0.435 2.688 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.198 -2.639 2.164 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.405 -3.560 1.643 0.00 0.00 C+0 HETATM 83 H UNK 0 -1.734 -6.087 -0.214 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.061 -5.814 0.495 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.285 -6.244 -1.220 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.819 -3.934 -1.155 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.107 -3.993 -1.547 0.00 0.00 H+0 HETATM 88 H UNK 0 0.800 -2.462 -0.653 0.00 0.00 H+0 HETATM 89 H UNK 0 0.380 -0.806 1.867 0.00 0.00 H+0 HETATM 90 H UNK 0 2.486 -0.661 2.579 0.00 0.00 H+0 HETATM 91 H UNK 0 3.028 -3.212 1.095 0.00 0.00 H+0 HETATM 92 H UNK 0 4.731 -1.459 2.934 0.00 0.00 H+0 HETATM 93 H UNK 0 5.081 -3.156 2.234 0.00 0.00 H+0 HETATM 94 H UNK 0 2.977 -2.240 4.107 0.00 0.00 H+0 HETATM 95 H UNK 0 4.177 -3.586 4.269 0.00 0.00 H+0 HETATM 96 H UNK 0 2.754 -3.680 3.088 0.00 0.00 H+0 HETATM 97 H UNK 0 3.467 -2.200 -0.758 0.00 0.00 H+0 HETATM 98 H UNK 0 5.420 -2.701 -0.799 0.00 0.00 H+0 HETATM 99 H UNK 0 4.959 0.163 -1.502 0.00 0.00 H+0 HETATM 100 H UNK 0 5.034 -1.310 -2.457 0.00 0.00 H+0 HETATM 101 H UNK 0 6.572 -0.685 -1.874 0.00 0.00 H+0 HETATM 102 H UNK 0 6.756 -2.571 1.013 0.00 0.00 H+0 HETATM 103 H UNK 0 7.261 -2.655 -1.012 0.00 0.00 H+0 HETATM 104 H UNK 0 8.129 -0.960 1.716 0.00 0.00 H+0 HETATM 105 H UNK 0 6.651 -0.159 2.147 0.00 0.00 H+0 HETATM 106 H UNK 0 6.283 2.502 1.456 0.00 0.00 H+0 HETATM 107 H UNK 0 5.199 2.518 0.004 0.00 0.00 H+0 HETATM 108 H UNK 0 5.450 1.022 0.985 0.00 0.00 H+0 HETATM 109 H UNK 0 9.368 -0.804 0.086 0.00 0.00 H+0 HETATM 110 H UNK 0 9.055 0.420 -1.286 0.00 0.00 H+0 HETATM 111 H UNK 0 10.433 0.701 1.378 0.00 0.00 H+0 HETATM 112 H UNK 0 11.964 -0.011 1.334 0.00 0.00 H+0 HETATM 113 H UNK 0 11.635 -1.999 0.204 0.00 0.00 H+0 HETATM 114 H UNK 0 12.498 -1.485 -1.254 0.00 0.00 H+0 HETATM 115 H UNK 0 13.829 -3.049 -0.038 0.00 0.00 H+0 HETATM 116 H UNK 0 14.144 -1.103 2.056 0.00 0.00 H+0 HETATM 117 H UNK 0 15.249 -1.675 -1.142 0.00 0.00 H+0 HETATM 118 H UNK 0 16.234 -0.521 1.165 0.00 0.00 H+0 HETATM 119 H UNK 0 15.514 0.819 -0.010 0.00 0.00 H+0 HETATM 120 H UNK 0 14.237 -0.325 -2.409 0.00 0.00 H+0 HETATM 121 H UNK 0 13.733 1.391 -1.959 0.00 0.00 H+0 HETATM 122 H UNK 0 15.477 0.961 -2.243 0.00 0.00 H+0 HETATM 123 H UNK 0 10.901 3.028 0.762 0.00 0.00 H+0 HETATM 124 H UNK 0 9.127 2.423 -1.704 0.00 0.00 H+0 HETATM 125 H UNK 0 10.893 2.641 -1.763 0.00 0.00 H+0 HETATM 126 H UNK 0 10.493 4.943 -0.658 0.00 0.00 H+0 HETATM 127 H UNK 0 9.872 4.764 -2.356 0.00 0.00 H+0 HETATM 128 H UNK 0 8.763 4.646 -0.916 0.00 0.00 H+0 HETATM 129 H UNK 0 8.058 3.121 0.194 0.00 0.00 H+0 HETATM 130 H UNK 0 8.137 4.506 2.095 0.00 0.00 H+0 HETATM 131 H UNK 0 9.912 4.286 1.910 0.00 0.00 H+0 HETATM 132 H UNK 0 9.010 3.233 3.047 0.00 0.00 H+0 HETATM 133 H UNK 0 3.145 2.677 -1.613 0.00 0.00 H+0 HETATM 134 H UNK 0 1.486 2.251 -3.150 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.020 -1.367 -3.408 0.00 0.00 H+0 HETATM 136 H UNK 0 1.693 -1.042 -3.582 0.00 0.00 H+0 HETATM 137 H UNK 0 0.010 -0.484 -5.491 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.294 0.986 -4.516 0.00 0.00 H+0 HETATM 139 H UNK 0 1.397 0.640 -5.188 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.649 -0.875 -1.561 0.00 0.00 H+0 HETATM 141 H UNK 0 0.198 1.075 0.645 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.708 1.957 1.127 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.657 2.017 -0.138 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.591 2.634 -2.097 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.094 0.923 -2.541 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.743 2.389 -2.759 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.909 1.327 -3.926 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.793 0.615 -2.534 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.851 -0.580 -1.218 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.702 0.358 1.547 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.360 -1.643 0.127 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.712 -2.204 0.193 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.439 -1.772 1.743 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.497 0.235 -0.877 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.306 2.447 -1.010 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.805 1.114 2.031 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.510 -0.393 1.213 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.767 3.091 1.500 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.233 1.994 2.632 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.325 0.274 2.228 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.492 1.792 2.080 0.00 0.00 H+0 HETATM 162 H UNK 0 -12.728 0.304 1.885 0.00 0.00 H+0 HETATM 163 H UNK 0 -14.643 -1.339 1.147 0.00 0.00 H+0 HETATM 164 H UNK 0 -16.195 -0.436 -0.230 0.00 0.00 H+0 HETATM 165 H UNK 0 -15.787 -1.891 -1.244 0.00 0.00 H+0 HETATM 166 H UNK 0 -15.030 -0.241 -1.597 0.00 0.00 H+0 HETATM 167 H UNK 0 -14.211 -3.363 0.069 0.00 0.00 H+0 HETATM 168 H UNK 0 -13.591 -1.657 -2.111 0.00 0.00 H+0 HETATM 169 H UNK 0 -12.034 -3.627 0.598 0.00 0.00 H+0 HETATM 170 H UNK 0 -11.662 -1.858 -1.493 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.960 -1.774 1.689 0.00 0.00 H+0 HETATM 172 H UNK 0 -13.251 -3.005 2.200 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.115 3.466 0.805 0.00 0.00 H+0 HETATM 174 H UNK 0 -12.585 2.569 -0.762 0.00 0.00 H+0 HETATM 175 H UNK 0 -11.735 4.141 -0.781 0.00 0.00 H+0 HETATM 176 H UNK 0 -13.139 4.752 0.870 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.900 3.964 1.887 0.00 0.00 H+0 HETATM 178 H UNK 0 -13.358 3.026 1.499 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.622 1.558 -1.543 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.910 4.008 -1.160 0.00 0.00 H+0 HETATM 181 H UNK 0 -9.887 3.453 -2.579 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.350 2.643 -2.248 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.793 -2.931 3.056 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.408 -4.572 2.103 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 37 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 36 CONECT 17 16 18 CONECT 18 17 106 107 108 CONECT 19 16 20 109 110 CONECT 20 19 21 31 111 CONECT 21 20 22 CONECT 22 21 23 30 112 CONECT 23 22 24 113 114 CONECT 24 23 25 26 115 CONECT 25 24 116 CONECT 26 24 27 28 117 CONECT 27 26 118 CONECT 28 26 29 30 119 CONECT 29 28 120 121 122 CONECT 30 28 22 CONECT 31 20 32 34 123 CONECT 32 31 33 124 125 CONECT 33 32 126 127 128 CONECT 34 31 35 36 129 CONECT 35 34 130 131 132 CONECT 36 34 16 CONECT 37 10 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 133 CONECT 41 40 42 134 CONECT 42 41 43 45 CONECT 43 42 44 135 136 CONECT 44 43 137 138 139 CONECT 45 42 46 140 CONECT 46 45 47 141 CONECT 47 46 48 142 CONECT 48 47 49 51 143 CONECT 49 48 50 144 145 CONECT 50 49 146 147 148 CONECT 51 48 52 78 149 CONECT 52 51 53 54 150 CONECT 53 52 151 152 153 CONECT 54 52 55 56 154 CONECT 55 54 155 CONECT 56 54 57 156 157 CONECT 57 56 58 59 77 CONECT 58 57 158 CONECT 59 57 60 159 160 CONECT 60 59 61 72 161 CONECT 61 60 62 CONECT 62 61 63 70 162 CONECT 63 62 64 CONECT 64 63 65 66 163 CONECT 65 64 164 165 166 CONECT 66 64 67 68 167 CONECT 67 66 168 CONECT 68 66 69 70 169 CONECT 69 68 170 CONECT 70 68 71 62 171 CONECT 71 70 172 CONECT 72 60 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 57 CONECT 78 51 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 23 CONECT 114 23 CONECT 115 24 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 29 CONECT 123 31 CONECT 124 32 CONECT 125 32 CONECT 126 33 CONECT 127 33 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 35 CONECT 132 35 CONECT 133 40 CONECT 134 41 CONECT 135 43 CONECT 136 43 CONECT 137 44 CONECT 138 44 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 48 CONECT 144 49 CONECT 145 49 CONECT 146 50 CONECT 147 50 CONECT 148 50 CONECT 149 51 CONECT 150 52 CONECT 151 53 CONECT 152 53 CONECT 153 53 CONECT 154 54 CONECT 155 55 CONECT 156 56 CONECT 157 56 CONECT 158 58 CONECT 159 59 CONECT 160 59 CONECT 161 60 CONECT 162 62 CONECT 163 64 CONECT 164 65 CONECT 165 65 CONECT 166 65 CONECT 167 66 CONECT 168 67 CONECT 169 68 CONECT 170 69 CONECT 171 70 CONECT 172 71 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 NP0007030 (Bispolide B2a)[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])[C@]2([H])O[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])C2([H])[H])C1([H])[H])/C([H])([H])C([H])([H])[H] INCHI for NP0007030 (Bispolide B2a)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)78-61-58(72)57(71)56(70)40(12)76-61)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)77-54-30-47(64)55(69)39(11)75-54/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 NP0007030 (Bispolide B2a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H102O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1163.4900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1162.70153 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7Z,9S,13Z,15Z,17Z,19R,20R)-10-[(2S,3S)-4-[(2R,4R,5S,6S)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4S,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-{[(2S,3S,4R,5S,6S)-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,9S,13Z,15Z,17Z,19R,20R)-10-[(2S,3S)-4-[(2R,4R,5S,6S)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4S,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-{[(2S,3S,4R,5S,6S)-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(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(O)CC(OC3OC(C)C(O)C(O)C3O)C(CC)C(C)O2)(CC1OC1CC(O)C(O)C(C)O1)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)78-61-58(72)57(71)56(70)40(12)76-61)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)77-54-30-47(64)55(69)39(11)75-54/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 | LQZSXRNWHMNBRC-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
