Showing NP-Card for Microsporanate B (NP0016559)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:30:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016559 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Microsporanate B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Microsporanate B is found in Micromonospora. It was first documented in 2017 (PMID: 28489382). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016559 (Microsporanate B)
Mrv1652307042107223D
178186 0 0 0 0 999 V2000
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M CHG 2 86 1 88 -1
M END
3D MOL for NP0016559 (Microsporanate B)
RDKit 3D
178186 0 0 0 0 0 0 0 0999 V2000
-10.6533 8.7489 -3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9019 1.7681 0.4634 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2160 2.0794 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 3.4396 0.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6235 4.0930 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8272 3.5390 -1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9504 4.0714 -2.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0296 3.8613 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2126 5.2474 -0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8106 3.5019 0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1955 2.0156 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5568 3.6589 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.7169 -2.8970 -1.5401 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6150 -3.9752 -2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4219 -1.8227 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1054 0.9012 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7526 0.1782 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7170 1.7875 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9871 -0.1525 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0164 1.2221 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2504 2.6740 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5456 3.9148 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.9460 3.3547 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6294 5.7146 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5899 4.0196 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5503 1.4495 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2782 1.9258 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8755 1.7199 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3194 0.7109 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0659 2.6170 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8758 1.2312 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2343 2.3728 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.1890 -5.1932 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 -3.2505 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 -3.7165 -3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -4.8638 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 -4.3714 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -0.9173 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 -2.5016 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -0.6527 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -1.4791 -3.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6636 -3.5934 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -2.9443 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4747 4.7057 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
30 41 1 0
41 42 1 0
41 43 1 0
25 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
44 49 1 0
49 50 1 0
49 51 1 0
21 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 1
58 60 1 0
60 61 1 0
60 62 2 0
62 63 1 0
63 64 2 0
63 65 1 0
66 65 1 1
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
70 71 1 0
71 72 1 0
71 73 2 0
68 74 2 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 2 0
79 80 1 0
66 81 1 0
81 82 2 0
10 83 1 0
83 84 1 0
84 85 1 0
84 86 1 1
86 87 2 0
86 88 1 0
84 6 1 0
79 12 1 0
58 17 1 0
81 62 1 0
57 20 1 0
77 66 1 0
51 23 1 0
43 27 1 0
40 32 1 0
1 89 1 0
1 90 1 0
1 91 1 0
5 92 1 0
6 93 1 1
7 94 1 6
8 95 1 0
8 96 1 0
8 97 1 0
10 98 1 6
12 99 1 6
13100 1 0
13101 1 0
14102 1 0
16103 1 0
16104 1 0
16105 1 0
17106 1 1
18107 1 0
19108 1 0
20109 1 1
21110 1 6
23111 1 6
24112 1 0
24113 1 0
25114 1 6
27115 1 6
28116 1 0
28117 1 0
29118 1 0
29119 1 0
30120 1 1
32121 1 1
33122 1 0
33123 1 0
34124 1 6
35125 1 0
36126 1 6
37127 1 0
38128 1 1
39129 1 0
39130 1 0
39131 1 0
41132 1 6
42133 1 0
42134 1 0
42135 1 0
44136 1 6
47137 1 0
47138 1 0
47139 1 0
49140 1 1
50141 1 0
50142 1 0
50143 1 0
52144 1 6
53145 1 0
53146 1 0
53147 1 0
54148 1 0
54149 1 0
55150 1 1
56151 1 0
56152 1 0
56153 1 0
57154 1 6
59155 1 0
59156 1 0
59157 1 0
61158 1 0
67159 1 0
67160 1 0
69161 1 0
70162 1 0
72163 1 0
72164 1 0
72165 1 0
74166 1 0
75167 1 1
76168 1 0
77169 1 6
78170 1 0
80171 1 0
80172 1 0
80173 1 0
83174 1 0
83175 1 0
85176 1 0
85177 1 0
85178 1 0
M CHG 2 86 1 88 -1
M END
3D SDF for NP0016559 (Microsporanate B)
Mrv1652307042107223D
178186 0 0 0 0 999 V2000
-10.6533 8.7489 -3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5306 8.1328 -2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5448 6.1722 -1.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 4.8476 -1.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6406 3.8841 -1.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2227 4.1709 -3.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5634 3.6900 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0504 2.6836 -0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2062 2.3372 0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 1.0421 0.6421 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1847 1.0515 0.8858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9972 1.0762 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 0.2745 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6399 -0.3239 4.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 -0.0110 2.4627 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2325 1.0129 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 0.7695 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -0.6115 0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1402 -0.8208 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3189 -1.4698 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -1.0551 -0.8270 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9331 -1.1401 -0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9085 -0.9526 0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6090 0.2055 0.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0803 0.7359 1.6572 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6224 0.8535 1.6634 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9019 1.7681 0.4634 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2160 2.0794 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 3.4396 0.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6235 4.0930 -1.0349 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8272 3.5390 -1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9504 4.0714 -2.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0296 3.8613 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2126 5.2474 -0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8106 3.5019 0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1955 2.0156 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5568 3.6589 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4333 1.0084 -0.7574 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5683 1.8820 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7761 -0.1886 -0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0874 -2.5302 -1.0921 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5003 -3.4679 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6402 -4.1959 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 -5.2019 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3798 -4.0340 -1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 -2.8970 -1.5401 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6150 -3.9752 -2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -1.7620 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -1.4785 -1.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0497 -1.5632 -2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5240 -1.4498 2.1367 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3395 -1.8184 3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 -2.4085 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4522 -3.0833 3.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -2.7263 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7146 -3.5869 1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2497 -2.9113 0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3204 -3.7713 -1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9381 -4.5242 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 -5.7624 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1125 -6.8840 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4841 -8.2082 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3434 -9.4337 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -8.3780 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4615 -3.4398 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -2.0713 -1.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7996 -1.7614 -2.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9955 -1.6003 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6240 -1.1179 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4210 0.1010 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9606 0.3959 2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -2.5090 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -2.1685 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3154 3.2294 0.4469 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4648 4.7303 0.1710 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1918 5.4164 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6110 5.1905 0.8878 N 0 3 0 0 0 4 0 0 0 0 0 0
-9.5187 6.1357 1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8239 4.5993 0.6977 O 0 5 0 0 0 1 0 0 0 0 0 0
-11.5755 8.1512 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7385 9.7739 -2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4439 8.8451 -4.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6330 6.6853 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7079 4.4958 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1814 2.8861 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9924 3.1837 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1358 4.5097 -3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 4.9162 -3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2487 1.8412 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 0.8264 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 2.0433 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 0.3173 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 1.8382 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 -0.6129 4.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 0.4652 4.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 -1.1391 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 0.2121 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 2.0063 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 1.4824 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9340 -0.7599 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 0.1684 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -0.0009 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 -0.0513 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 -1.8227 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 -0.3555 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1054 0.9012 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7526 0.1782 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7170 1.7875 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9871 -0.1525 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0164 1.2221 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2504 2.6740 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5456 3.9148 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6926 4.1064 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8296 5.1768 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8248 2.4057 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2537 4.7794 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9460 3.3547 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6294 5.7146 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5899 4.0196 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5503 1.4495 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2782 1.9258 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8755 1.7199 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3194 0.7109 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0659 2.6170 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8758 1.2312 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2343 2.3728 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7842 -2.4739 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6680 -6.1670 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5846 -4.9224 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1890 -5.1932 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 -3.2505 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 -3.7165 -3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -4.8638 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 -4.3714 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -0.9173 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 -2.5016 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -0.6527 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -1.4791 -3.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -3.2288 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 -3.5934 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -2.9443 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -4.4022 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -4.4730 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -4.9490 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4477 -1.0489 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -2.3186 3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -0.8785 3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 -2.4528 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5107 -4.0986 3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7364 -4.6544 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4956 -3.4081 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 -5.9897 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1571 -6.7647 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9116 -9.3974 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0368 -9.5425 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7386 -10.3573 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6466 -3.5686 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9718 -1.3660 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1047 -0.8526 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 -1.0074 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 -1.8093 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0478 0.0710 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9927 1.4705 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4549 -0.1980 3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2651 3.1643 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2075 2.6731 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 5.8635 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 6.1579 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4747 4.7057 1.0574 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 2 0 0 0 0
3 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
7 9 1 0 0 0 0
9 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 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 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
30 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
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
30 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
25 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
44 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
21 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
66 65 1 1 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 2 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
68 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
66 81 1 0 0 0 0
81 82 2 0 0 0 0
10 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 1 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
84 6 1 0 0 0 0
79 12 1 0 0 0 0
58 17 1 0 0 0 0
81 62 1 0 0 0 0
57 20 1 0 0 0 0
77 66 1 0 0 0 0
51 23 1 0 0 0 0
43 27 1 0 0 0 0
40 32 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 1 0 0 0
7 94 1 6 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
10 98 1 6 0 0 0
12 99 1 6 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 1 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
20109 1 1 0 0 0
21110 1 6 0 0 0
23111 1 6 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 6 0 0 0
27115 1 6 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 1 0 0 0
32121 1 1 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 6 0 0 0
35125 1 0 0 0 0
36126 1 6 0 0 0
37127 1 0 0 0 0
38128 1 1 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
41132 1 6 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
44136 1 6 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
47139 1 0 0 0 0
49140 1 1 0 0 0
50141 1 0 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
52144 1 6 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 1 0 0 0
56151 1 0 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
57154 1 6 0 0 0
59155 1 0 0 0 0
59156 1 0 0 0 0
59157 1 0 0 0 0
61158 1 0 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
69161 1 0 0 0 0
70162 1 0 0 0 0
72163 1 0 0 0 0
72164 1 0 0 0 0
72165 1 0 0 0 0
74166 1 0 0 0 0
75167 1 1 0 0 0
76168 1 0 0 0 0
77169 1 6 0 0 0
78170 1 0 0 0 0
80171 1 0 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
83174 1 0 0 0 0
83175 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
85178 1 0 0 0 0
M CHG 2 86 1 88 -1
M END
> <DATABASE_ID>
NP0016559
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(\C([H])=C(/[H])C(=O)C([H])([H])[H])=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H90N2O22/c1-29-14-19-45(84-51-28-62(11,66(76)77)57(37(9)82-51)65-61(75)78-13)30(2)23-42-43(69)24-39(16-15-33(5)67)27-64(42)59(73)52(60(74)88-64)58(72)63(12)41(29)18-17-40-53(63)31(3)22-32(4)55(40)87-50-26-47(56(36(8)81-50)83-38(10)68)86-48-21-20-46(34(6)79-48)85-49-25-44(70)54(71)35(7)80-49/h14-18,23-24,31-32,34-37,40-51,53-57,69-72H,19-22,25-28H2,1-13H3,(H,65,75)/b16-15+,29-14-,30-23-,58-52-/t31-,32-,34-,35-,36-,37+,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51-,53+,54-,55-,56-,57-,62-,63+,64-/m0/s1
> <INCHI_KEY>
WDXDKBJXPGIAQF-JMNOLZJUSA-N
> <FORMULA>
C64H90N2O22
> <MOLECULAR_WEIGHT>
1239.416
> <EXACT_MASS>
1238.598522546
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
133.45933687538587
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S,23Z)-17-{[(2R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
4.00
> <JCHEM_LOGP>
6.258958883666665
> <ALOGPS_LOGS>
-5.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.906549853029311
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.420927973590706
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0659665980061153
> <JCHEM_POLAR_SURFACE_AREA>
322.9699999999999
> <JCHEM_REFRACTIVITY>
314.33860000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S,23Z)-17-{[(2R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016559 (Microsporanate B)
RDKit 3D
178186 0 0 0 0 0 0 0 0999 V2000
-10.6533 8.7489 -3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5306 8.1328 -2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6667 6.8371 -2.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7817 6.2516 -2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5448 6.1722 -1.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 4.8476 -1.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6406 3.8841 -1.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2227 4.1709 -3.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5634 3.6900 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0504 2.6836 -0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2062 2.3372 0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 1.0421 0.6421 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1847 1.0515 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 1.0762 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 0.2745 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6399 -0.3239 4.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 -0.0110 2.4627 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2325 1.0129 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 0.7695 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -0.6115 0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1402 -0.8208 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3189 -1.4698 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -1.0551 -0.8270 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5565 -1.0703 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 -1.1401 -0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9085 -0.9526 0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6090 0.2055 0.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0803 0.7359 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6224 0.8535 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9019 1.7681 0.4634 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2160 2.0794 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 3.4396 0.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6235 4.0930 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8272 3.5390 -1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9504 4.0714 -2.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0296 3.8613 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2126 5.2474 -0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8106 3.5019 0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1955 2.0156 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5568 3.6589 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4333 1.0084 -0.7574 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5683 1.8820 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7761 -0.1886 -0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0874 -2.5302 -1.0921 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5003 -3.4679 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6402 -4.1959 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 -5.2019 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3798 -4.0340 -1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 -2.8970 -1.5401 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6150 -3.9752 -2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -1.7620 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -1.4785 -1.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0497 -1.5632 -2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 -2.8664 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 -2.8705 0.4538 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8322 -4.1617 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -1.6054 0.8102 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5240 -1.4498 2.1367 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3395 -1.8184 3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 -2.4085 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4522 -3.0833 3.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -2.7263 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 -3.4033 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 -3.7784 3.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7146 -3.5869 1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2497 -2.9113 0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3204 -3.7713 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9381 -4.5242 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 -5.7624 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
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30 41 1 0
41 42 1 0
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25 44 1 0
44 45 1 0
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46 47 1 0
46 48 2 0
44 49 1 0
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49 51 1 0
21 52 1 0
52 53 1 0
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54 55 1 0
55 56 1 0
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57 58 1 0
58 59 1 1
58 60 1 0
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62 63 1 0
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66 65 1 1
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74 75 1 0
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10 83 1 0
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58 17 1 0
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57 20 1 0
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51 23 1 0
43 27 1 0
40 32 1 0
1 89 1 0
1 90 1 0
1 91 1 0
5 92 1 0
6 93 1 1
7 94 1 6
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8 97 1 0
10 98 1 6
12 99 1 6
13100 1 0
13101 1 0
14102 1 0
16103 1 0
16104 1 0
16105 1 0
17106 1 1
18107 1 0
19108 1 0
20109 1 1
21110 1 6
23111 1 6
24112 1 0
24113 1 0
25114 1 6
27115 1 6
28116 1 0
28117 1 0
29118 1 0
29119 1 0
30120 1 1
32121 1 1
33122 1 0
33123 1 0
34124 1 6
35125 1 0
36126 1 6
37127 1 0
38128 1 1
39129 1 0
39130 1 0
39131 1 0
41132 1 6
42133 1 0
42134 1 0
42135 1 0
44136 1 6
47137 1 0
47138 1 0
47139 1 0
49140 1 1
50141 1 0
50142 1 0
50143 1 0
52144 1 6
53145 1 0
53146 1 0
53147 1 0
54148 1 0
54149 1 0
55150 1 1
56151 1 0
56152 1 0
56153 1 0
57154 1 6
59155 1 0
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61158 1 0
67159 1 0
67160 1 0
69161 1 0
70162 1 0
72163 1 0
72164 1 0
72165 1 0
74166 1 0
75167 1 1
76168 1 0
77169 1 6
78170 1 0
80171 1 0
80172 1 0
80173 1 0
83174 1 0
83175 1 0
85176 1 0
85177 1 0
85178 1 0
M CHG 2 86 1 88 -1
M END
PDB for NP0016559 (Microsporanate B)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 -10.653 8.749 -3.408 0.00 0.00 C+0 HETATM 2 O UNK 0 -9.531 8.133 -2.862 0.00 0.00 O+0 HETATM 3 C UNK 0 -9.667 6.837 -2.393 0.00 0.00 C+0 HETATM 4 O UNK 0 -10.782 6.252 -2.460 0.00 0.00 O+0 HETATM 5 N UNK 0 -8.545 6.172 -1.838 0.00 0.00 N+0 HETATM 6 C UNK 0 -8.644 4.848 -1.357 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.641 3.884 -1.951 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.223 4.171 -3.343 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.563 3.690 -1.040 0.00 0.00 O+0 HETATM 10 C UNK 0 -7.050 2.684 -0.171 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.206 2.337 0.840 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.662 1.042 0.642 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.185 1.052 0.886 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.997 1.076 2.356 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.183 0.275 2.971 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.640 -0.324 4.260 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.835 -0.011 2.463 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.232 1.013 1.607 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.205 0.770 0.826 0.00 0.00 C+0 HETATM 20 C UNK 0 0.379 -0.612 0.803 0.00 0.00 C+0 HETATM 21 C UNK 0 1.140 -0.821 -0.470 0.00 0.00 C+0 HETATM 22 O UNK 0 2.319 -1.470 -0.397 0.00 0.00 O+0 HETATM 23 C UNK 0 3.478 -1.055 -0.827 0.00 0.00 C+0 HETATM 24 C UNK 0 4.556 -1.070 0.239 0.00 0.00 C+0 HETATM 25 C UNK 0 5.933 -1.140 -0.445 0.00 0.00 C+0 HETATM 26 O UNK 0 6.909 -0.953 0.516 0.00 0.00 O+0 HETATM 27 C UNK 0 7.609 0.206 0.368 0.00 0.00 C+0 HETATM 28 C UNK 0 8.080 0.736 1.657 0.00 0.00 C+0 HETATM 29 C UNK 0 9.622 0.854 1.663 0.00 0.00 C+0 HETATM 30 C UNK 0 9.902 1.768 0.463 0.00 0.00 C+0 HETATM 31 O UNK 0 11.216 2.079 0.261 0.00 0.00 O+0 HETATM 32 C UNK 0 11.478 3.440 0.347 0.00 0.00 C+0 HETATM 33 C UNK 0 11.624 4.093 -1.035 0.00 0.00 C+0 HETATM 34 C UNK 0 12.827 3.539 -1.703 0.00 0.00 C+0 HETATM 35 O UNK 0 12.950 4.071 -2.994 0.00 0.00 O+0 HETATM 36 C UNK 0 14.030 3.861 -0.845 0.00 0.00 C+0 HETATM 37 O UNK 0 14.213 5.247 -0.881 0.00 0.00 O+0 HETATM 38 C UNK 0 13.811 3.502 0.595 0.00 0.00 C+0 HETATM 39 C UNK 0 14.195 2.016 0.726 0.00 0.00 C+0 HETATM 40 O UNK 0 12.557 3.659 1.093 0.00 0.00 O+0 HETATM 41 C UNK 0 9.433 1.008 -0.757 0.00 0.00 C+0 HETATM 42 C UNK 0 8.568 1.882 -1.649 0.00 0.00 C+0 HETATM 43 O UNK 0 8.776 -0.189 -0.419 0.00 0.00 O+0 HETATM 44 C UNK 0 6.087 -2.530 -1.092 0.00 0.00 C+0 HETATM 45 O UNK 0 6.500 -3.468 -0.114 0.00 0.00 O+0 HETATM 46 C UNK 0 7.640 -4.196 -0.209 0.00 0.00 C+0 HETATM 47 C UNK 0 8.082 -5.202 0.824 0.00 0.00 C+0 HETATM 48 O UNK 0 8.380 -4.034 -1.210 0.00 0.00 O+0 HETATM 49 C UNK 0 4.717 -2.897 -1.540 0.00 0.00 C+0 HETATM 50 C UNK 0 4.615 -3.975 -2.551 0.00 0.00 C+0 HETATM 51 O UNK 0 4.004 -1.762 -1.933 0.00 0.00 O+0 HETATM 52 C UNK 0 0.234 -1.478 -1.543 0.00 0.00 C+0 HETATM 53 C UNK 0 1.050 -1.563 -2.804 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.118 -2.866 -1.102 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.237 -2.870 0.454 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.832 -4.162 0.819 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.834 -1.605 0.810 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.524 -1.450 2.137 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.340 -1.818 3.085 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.544 -2.409 2.502 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.452 -3.083 3.750 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.600 -2.726 1.741 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.824 -3.403 2.255 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.077 -3.778 3.444 0.00 0.00 O+0 HETATM 65 O UNK 0 -5.715 -3.587 1.217 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.250 -2.911 0.151 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.320 -3.771 -1.044 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.938 -4.524 -0.707 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.337 -5.762 -0.541 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.112 -6.884 -0.643 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.484 -8.208 -0.463 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.343 -9.434 -0.597 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.273 -8.378 -0.202 0.00 0.00 O+0 HETATM 74 C UNK 0 -7.462 -3.440 -0.853 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.109 -2.071 -1.164 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.800 -1.761 -2.470 0.00 0.00 O+0 HETATM 77 C UNK 0 -5.995 -1.600 -0.191 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.624 -1.118 1.016 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.421 0.101 1.533 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.961 0.396 2.850 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.770 -2.509 0.385 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.413 -2.168 -0.776 0.00 0.00 O+0 HETATM 83 C UNK 0 -8.315 3.229 0.447 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.465 4.730 0.171 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.192 5.416 0.580 0.00 0.00 C+0 HETATM 86 N UNK 0 -9.611 5.191 0.888 0.00 0.00 N+1 HETATM 87 O UNK 0 -9.519 6.136 1.689 0.00 0.00 O+0 HETATM 88 O UNK 0 -10.824 4.599 0.698 0.00 0.00 O-1 HETATM 89 H UNK 0 -11.575 8.151 -3.255 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.739 9.774 -2.976 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.444 8.845 -4.515 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.633 6.685 -1.790 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.708 4.496 -1.505 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.181 2.886 -1.972 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.992 3.184 -3.852 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.136 4.510 -3.900 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.444 4.916 -3.464 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.249 1.841 -0.900 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.915 0.826 -0.413 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.855 2.043 0.428 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.617 0.317 0.340 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.604 1.838 2.886 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.746 -0.613 4.880 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.130 0.465 4.905 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.335 -1.139 4.119 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.226 0.212 3.461 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.621 2.006 1.599 0.00 0.00 H+0 HETATM 108 H UNK 0 0.288 1.482 0.184 0.00 0.00 H+0 HETATM 109 H UNK 0 0.934 -0.760 1.702 0.00 0.00 H+0 HETATM 110 H UNK 0 1.344 0.168 -0.905 0.00 0.00 H+0 HETATM 111 H UNK 0 3.425 -0.001 -1.218 0.00 0.00 H+0 HETATM 112 H UNK 0 4.547 -0.051 0.717 0.00 0.00 H+0 HETATM 113 H UNK 0 4.422 -1.823 1.010 0.00 0.00 H+0 HETATM 114 H UNK 0 5.950 -0.356 -1.241 0.00 0.00 H+0 HETATM 115 H UNK 0 7.105 0.901 -0.326 0.00 0.00 H+0 HETATM 116 H UNK 0 7.753 0.178 2.549 0.00 0.00 H+0 HETATM 117 H UNK 0 7.717 1.788 1.786 0.00 0.00 H+0 HETATM 118 H UNK 0 9.987 -0.153 1.432 0.00 0.00 H+0 HETATM 119 H UNK 0 10.016 1.222 2.600 0.00 0.00 H+0 HETATM 120 H UNK 0 9.250 2.674 0.558 0.00 0.00 H+0 HETATM 121 H UNK 0 10.546 3.915 0.758 0.00 0.00 H+0 HETATM 122 H UNK 0 10.693 4.106 -1.584 0.00 0.00 H+0 HETATM 123 H UNK 0 11.830 5.177 -0.786 0.00 0.00 H+0 HETATM 124 H UNK 0 12.825 2.406 -1.788 0.00 0.00 H+0 HETATM 125 H UNK 0 12.254 4.779 -3.086 0.00 0.00 H+0 HETATM 126 H UNK 0 14.946 3.355 -1.265 0.00 0.00 H+0 HETATM 127 H UNK 0 13.629 5.715 -1.520 0.00 0.00 H+0 HETATM 128 H UNK 0 14.590 4.020 1.239 0.00 0.00 H+0 HETATM 129 H UNK 0 13.550 1.450 0.027 0.00 0.00 H+0 HETATM 130 H UNK 0 15.278 1.926 0.549 0.00 0.00 H+0 HETATM 131 H UNK 0 13.876 1.720 1.761 0.00 0.00 H+0 HETATM 132 H UNK 0 10.319 0.711 -1.350 0.00 0.00 H+0 HETATM 133 H UNK 0 8.066 2.617 -0.980 0.00 0.00 H+0 HETATM 134 H UNK 0 7.876 1.231 -2.181 0.00 0.00 H+0 HETATM 135 H UNK 0 9.234 2.373 -2.373 0.00 0.00 H+0 HETATM 136 H UNK 0 6.784 -2.474 -1.939 0.00 0.00 H+0 HETATM 137 H UNK 0 7.668 -6.167 0.509 0.00 0.00 H+0 HETATM 138 H UNK 0 7.585 -4.922 1.794 0.00 0.00 H+0 HETATM 139 H UNK 0 9.189 -5.193 0.915 0.00 0.00 H+0 HETATM 140 H UNK 0 4.158 -3.251 -0.612 0.00 0.00 H+0 HETATM 141 H UNK 0 4.876 -3.716 -3.588 0.00 0.00 H+0 HETATM 142 H UNK 0 5.205 -4.864 -2.195 0.00 0.00 H+0 HETATM 143 H UNK 0 3.547 -4.371 -2.534 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.666 -0.917 -1.744 0.00 0.00 H+0 HETATM 145 H UNK 0 1.571 -2.502 -2.922 0.00 0.00 H+0 HETATM 146 H UNK 0 1.712 -0.653 -2.903 0.00 0.00 H+0 HETATM 147 H UNK 0 0.378 -1.479 -3.717 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.069 -3.229 -1.485 0.00 0.00 H+0 HETATM 149 H UNK 0 0.664 -3.593 -1.407 0.00 0.00 H+0 HETATM 150 H UNK 0 0.861 -2.944 0.741 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.001 -4.402 1.856 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.725 -4.473 0.183 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.074 -4.949 0.488 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.448 -1.049 0.083 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.781 -2.319 3.988 0.00 0.00 H+0 HETATM 156 H UNK 0 0.050 -0.879 3.433 0.00 0.00 H+0 HETATM 157 H UNK 0 0.395 -2.453 2.656 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.511 -4.099 3.733 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.736 -4.654 -1.009 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.496 -3.408 -1.992 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.336 -5.990 -0.297 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.157 -6.765 -0.853 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.912 -9.397 -1.561 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.037 -9.543 0.262 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.739 -10.357 -0.618 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.647 -3.569 -0.678 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.972 -1.366 -0.897 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.105 -0.853 -2.741 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.326 -1.007 -0.765 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.323 -1.809 1.531 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.048 0.071 2.939 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.993 1.470 3.124 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.455 -0.198 3.645 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.265 3.164 1.573 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.207 2.673 0.139 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.647 5.864 -0.244 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.432 6.158 1.386 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.475 4.706 1.057 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 92 CONECT 6 5 7 84 93 CONECT 7 6 8 9 94 CONECT 8 7 95 96 97 CONECT 9 7 10 CONECT 10 9 11 83 98 CONECT 11 10 12 CONECT 12 11 13 79 99 CONECT 13 12 14 100 101 CONECT 14 13 15 102 CONECT 15 14 16 17 CONECT 16 15 103 104 105 CONECT 17 15 18 58 106 CONECT 18 17 19 107 CONECT 19 18 20 108 CONECT 20 19 21 57 109 CONECT 21 20 22 52 110 CONECT 22 21 23 CONECT 23 22 24 51 111 CONECT 24 23 25 112 113 CONECT 25 24 26 44 114 CONECT 26 25 27 CONECT 27 26 28 43 115 CONECT 28 27 29 116 117 CONECT 29 28 30 118 119 CONECT 30 29 31 41 120 CONECT 31 30 32 CONECT 32 31 33 40 121 CONECT 33 32 34 122 123 CONECT 34 33 35 36 124 CONECT 35 34 125 CONECT 36 34 37 38 126 CONECT 37 36 127 CONECT 38 36 39 40 128 CONECT 39 38 129 130 131 CONECT 40 38 32 CONECT 41 30 42 43 132 CONECT 42 41 133 134 135 CONECT 43 41 27 CONECT 44 25 45 49 136 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 137 138 139 CONECT 48 46 CONECT 49 44 50 51 140 CONECT 50 49 141 142 143 CONECT 51 49 23 CONECT 52 21 53 54 144 CONECT 53 52 145 146 147 CONECT 54 52 55 148 149 CONECT 55 54 56 57 150 CONECT 56 55 151 152 153 CONECT 57 55 58 20 154 CONECT 58 57 59 60 17 CONECT 59 58 155 156 157 CONECT 60 58 61 62 CONECT 61 60 158 CONECT 62 60 63 81 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 81 77 CONECT 67 66 68 159 160 CONECT 68 67 69 74 CONECT 69 68 70 161 CONECT 70 69 71 162 CONECT 71 70 72 73 CONECT 72 71 163 164 165 CONECT 73 71 CONECT 74 68 75 166 CONECT 75 74 76 77 167 CONECT 76 75 168 CONECT 77 75 78 66 169 CONECT 78 77 79 170 CONECT 79 78 80 12 CONECT 80 79 171 172 173 CONECT 81 66 82 62 CONECT 82 81 CONECT 83 10 84 174 175 CONECT 84 83 85 86 6 CONECT 85 84 176 177 178 CONECT 86 84 87 88 CONECT 87 86 CONECT 88 86 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 5 CONECT 93 6 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 8 CONECT 98 10 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 16 CONECT 104 16 CONECT 105 16 CONECT 106 17 CONECT 107 18 CONECT 108 19 CONECT 109 20 CONECT 110 21 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 27 CONECT 116 28 CONECT 117 28 CONECT 118 29 CONECT 119 29 CONECT 120 30 CONECT 121 32 CONECT 122 33 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 39 CONECT 132 41 CONECT 133 42 CONECT 134 42 CONECT 135 42 CONECT 136 44 CONECT 137 47 CONECT 138 47 CONECT 139 47 CONECT 140 49 CONECT 141 50 CONECT 142 50 CONECT 143 50 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 53 CONECT 148 54 CONECT 149 54 CONECT 150 55 CONECT 151 56 CONECT 152 56 CONECT 153 56 CONECT 154 57 CONECT 155 59 CONECT 156 59 CONECT 157 59 CONECT 158 61 CONECT 159 67 CONECT 160 67 CONECT 161 69 CONECT 162 70 CONECT 163 72 CONECT 164 72 CONECT 165 72 CONECT 166 74 CONECT 167 75 CONECT 168 76 CONECT 169 77 CONECT 170 78 CONECT 171 80 CONECT 172 80 CONECT 173 80 CONECT 174 83 CONECT 175 83 CONECT 176 85 CONECT 177 85 CONECT 178 85 MASTER 0 0 0 0 0 0 0 0 178 0 372 0 END SMILES for NP0016559 (Microsporanate B)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(\C([H])=C(/[H])C(=O)C([H])([H])[H])=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H] INCHI for NP0016559 (Microsporanate B)InChI=1S/C64H90N2O22/c1-29-14-19-45(84-51-28-62(11,66(76)77)57(37(9)82-51)65-61(75)78-13)30(2)23-42-43(69)24-39(16-15-33(5)67)27-64(42)59(73)52(60(74)88-64)58(72)63(12)41(29)18-17-40-53(63)31(3)22-32(4)55(40)87-50-26-47(56(36(8)81-50)83-38(10)68)86-48-21-20-46(34(6)79-48)85-49-25-44(70)54(71)35(7)80-49/h14-18,23-24,31-32,34-37,40-51,53-57,69-72H,19-22,25-28H2,1-13H3,(H,65,75)/b16-15+,29-14-,30-23-,58-52-/t31-,32-,34-,35-,36-,37+,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51-,53+,54-,55-,56-,57-,62-,63+,64-/m0/s1 3D Structure for NP0016559 (Microsporanate B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H90N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1239.4160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1238.59852 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S,23Z)-17-{[(2R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S,23Z)-17-{[(2R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)[N+]([O-])=O)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@@H]3[C@@H](O[C@H]4C[C@@H](O[C@H]5CC[C@@H](O[C@@H]6C[C@@H](O)[C@@H](O)[C@H](C)O6)[C@H](C)O5)[C@@H](OC(C)=O)[C@H](C)O4)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)\C(O)=C2\C(=O)O[C@]3(CC(\C=C\C(C)=O)=C[C@H](O)[C@H]3\C=C1\C)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H90N2O22/c1-29-14-19-45(84-51-28-62(11,66(76)77)57(37(9)82-51)65-61(75)78-13)30(2)23-42-43(69)24-39(16-15-33(5)67)27-64(42)59(73)52(60(74)88-64)58(72)63(12)41(29)18-17-40-53(63)31(3)22-32(4)55(40)87-50-26-47(56(36(8)81-50)83-38(10)68)86-48-21-20-46(34(6)79-48)85-49-25-44(70)54(71)35(7)80-49/h14-18,23-24,31-32,34-37,40-51,53-57,69-72H,19-22,25-28H2,1-13H3,(H,65,75)/b16-15+,29-14-,30-23-,58-52-/t31-,32-,34-,35-,36-,37+,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51-,53+,54-,55-,56-,57-,62-,63+,64-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WDXDKBJXPGIAQF-JMNOLZJUSA-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 |
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