Showing NP-Card for Hassallidin E (NP0016548)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:29:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016548 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hassallidin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hassallidin E is found in Planktothrix serta and Planktothrix serta PCC 8927. Hassallidin E was first documented in 2017 (PMID: 28489343). Based on a literature review very few articles have been published on Hassallidin E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016548 (Hassallidin E)
Mrv1652307042107213D
202204 0 0 0 0 999 V2000
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97202 1 0 0 0 0
M END
3D MOL for NP0016548 (Hassallidin E)
RDKit 3D
202204 0 0 0 0 0 0 0 0999 V2000
3.1071 5.3353 4.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 4.0172 4.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 2.9144 4.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 3.0055 4.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 2.5564 4.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 3.2701 4.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 1.5297 5.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5606 2.2921 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 2.9751 7.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 4.2648 7.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 4.9206 7.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 4.2915 8.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 4.9199 9.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 2.9871 9.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 2.3404 8.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 0.4070 6.2338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -0.9066 6.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 -1.6547 7.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -1.5814 5.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2191 -1.1252 3.8540 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -1.6401 2.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 -1.8976 2.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8737 -1.4852 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 0.6385 -0.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8189 0.6165 -0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 1.2614 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3956 1.8545 1.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2367 1.2449 -0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8700 1.7463 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4864 -3.6405 0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -4.1712 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 -5.3975 -0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -3.2765 -0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9428 -3.8863 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 -3.0202 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3384 -3.5768 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5042 -2.9715 -1.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 -4.6192 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -3.2164 -1.9441 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 -2.0837 -2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 -2.2766 -3.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -0.6623 -2.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5770 -0.0903 -3.4767 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.2526 1.2256 -3.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 1.8529 -4.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3372 2.2701 -5.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7712 4.3662 -4.6280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8239 4.8336 -5.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 3.0245 -4.4807 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1968 2.9759 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 0.0078 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 -0.1297 -3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 0.7417 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1598 1.5329 -1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 0.7533 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 0.8822 1.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 0.9150 2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 1.6857 3.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 0.1003 3.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1795 -1.3552 3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5283 -1.4658 3.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0052 -2.8684 3.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3000 -3.2189 4.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 -3.8067 3.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 0.4206 4.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 1.7124 5.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 1.8609 6.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 6.0402 4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 5.2095 3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 5.6897 5.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 4.0090 5.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4179 3.5760 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 1.1683 5.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9755 1.6209 7.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 4.7558 6.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 5.9258 7.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 4.8242 8.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 2.4801 9.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 1.3162 8.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 0.5116 6.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4441 -1.1170 7.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -0.0987 3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9848 -0.3090 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3422 -1.8889 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9713 1.1405 -5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3743 5.0998 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 5.3811 -6.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 2.9994 -5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7738 0.1600 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9071 -3.8216 3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -0.3852 5.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
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5 7 1 0
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11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
7 16 1 0
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20 21 1 0
20 22 1 0
19 23 1 0
23 24 1 0
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27 28 1 0
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31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
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40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
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49 50 1 0
30 51 1 0
51 52 1 0
51 53 1 0
26 54 1 0
54 55 1 0
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92 93 1 0
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98 3 1 0
15 9 1 0
81 72 1 0
1100 1 0
1101 1 0
1102 1 0
2103 1 0
4104 1 0
7105 1 6
8106 1 0
8107 1 0
10108 1 0
11109 1 0
13110 1 0
14111 1 0
15112 1 0
16113 1 0
19114 1 6
20115 1 1
21116 1 0
21117 1 0
21118 1 0
22119 1 0
23120 1 0
26121 1 1
27122 1 0
30123 1 1
31124 1 0
34125 1 6
35126 1 0
36127 1 1
37128 1 0
38129 1 0
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39132 1 0
40133 1 0
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88194 1 0
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92196 1 0
92197 1 0
93198 1 0
93199 1 0
95200 1 0
95201 1 0
97202 1 0
M END
3D SDF for NP0016548 (Hassallidin E)
Mrv1652307042107213D
202204 0 0 0 0 999 V2000
3.1071 5.3353 4.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 4.0172 4.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 2.9144 4.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 3.0055 4.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 2.5564 4.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 3.2701 4.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 1.5297 5.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5606 2.2921 7.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6531 2.9751 7.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 4.2648 7.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 4.9206 7.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 4.2915 8.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 4.9199 9.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 2.9871 9.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 2.3404 8.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 0.4070 6.2338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -0.9066 6.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 -1.6547 7.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -1.5814 5.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1781 -1.5058 5.3660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9458 -2.5751 4.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 -1.9399 6.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 -1.1252 3.8540 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -1.6401 2.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 -1.8976 2.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 -1.9709 1.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6231 -0.7630 0.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 -0.6277 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8737 -1.4852 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 0.6385 -0.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8189 0.6165 -0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 1.2614 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3956 1.8545 1.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2367 1.2449 -0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8700 1.7463 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5287 2.2400 -1.0949 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9607 2.3825 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0176 1.9957 -2.4548 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5649 0.7259 -3.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1042 0.6012 -4.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6825 0.4321 -4.7900 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0529 -0.8935 -4.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7405 -2.0115 -5.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1338 -3.3406 -4.7901 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6912 -3.3426 -5.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1024 -4.6969 -5.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1573 -5.1806 -3.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5123 -6.5822 -3.6918 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5365 -7.1508 -2.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9425 -7.2851 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 0.9563 -1.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9719 2.2993 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -0.0026 -2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -2.7908 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6589 -3.6523 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -3.6405 0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -4.1712 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 -5.3975 -0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -3.2765 -0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9428 -3.8863 -0.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9871 -3.0202 -0.8601 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3384 -3.5768 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5042 -2.9715 -1.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 -4.6192 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -3.2164 -1.9441 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 -2.0837 -2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 -2.2766 -3.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -0.6623 -2.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5770 -0.0903 -3.4767 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2491 -0.8663 -3.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 1.2256 -3.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 1.8529 -4.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3372 2.2701 -5.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 3.1286 -4.4010 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6658 3.4598 -5.1497 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3609 4.0773 -6.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 4.3692 -4.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3261 5.4659 -4.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 4.3662 -4.6280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8239 4.8336 -5.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 3.0245 -4.4807 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1968 2.9759 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 0.0078 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 -0.1297 -3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 0.7417 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1598 1.5329 -1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 0.7533 0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8667 0.8822 1.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 0.9150 2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 1.6857 3.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 0.1003 3.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1795 -1.3552 3.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5283 -1.4658 3.8306 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0052 -2.8684 3.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3000 -3.2189 4.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 -3.8067 3.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 0.4206 4.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 1.7124 5.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 1.8609 6.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 6.0402 4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 5.2095 3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 5.6897 5.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 4.0090 5.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4179 3.5760 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 1.1683 5.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 3.0655 6.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 1.6209 7.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 4.7558 6.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 5.9258 7.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 4.8242 8.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 2.4801 9.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 1.3162 8.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 0.5116 6.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 -2.7178 5.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -0.5663 5.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -2.0837 3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -3.3264 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 -3.0410 5.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 -1.1170 7.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -0.0987 3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -2.5201 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -0.0240 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 1.4098 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1535 0.1036 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5444 0.2301 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5412 1.2645 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1760 3.2362 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3789 1.9104 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3613 2.8365 -3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9093 2.0387 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6696 0.8351 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3442 -0.1706 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6665 -0.2460 -4.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4522 1.5304 -5.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0147 1.2189 -4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5428 0.4956 -5.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 -0.8341 -4.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 -1.0708 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7330 -1.7794 -6.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8206 -2.0827 -4.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6997 -4.1869 -5.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 -3.5141 -3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -2.6051 -4.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 -3.0222 -6.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 -5.4777 -5.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 -4.6875 -5.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 -4.5362 -2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 -5.2447 -3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 -6.3990 -3.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -7.2116 -4.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -6.5170 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 -8.1555 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 -8.2089 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 -6.4458 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -7.3259 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 0.9526 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 2.2599 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 2.6610 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 3.0196 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 0.4549 -3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -2.1271 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 -3.0608 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -4.0634 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 -4.4620 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -2.2581 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 -4.9057 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 -4.0377 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 -3.0828 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 -1.9730 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5959 -2.5640 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3473 -2.9300 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 -4.1217 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -0.5321 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -0.3090 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1620 -0.8754 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 -1.8889 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 -0.3503 -4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 1.1405 -5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 2.5771 -3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 4.0595 -4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 2.4817 -5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 4.1383 -6.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4851 4.4446 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 6.2988 -4.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 5.0998 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 5.3811 -6.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 2.9994 -5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1492 3.2492 -3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 -0.1483 -4.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 0.7837 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 -1.0325 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 1.7191 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 -0.0305 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 0.9471 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 0.1600 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4644 -1.9593 3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -1.6942 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 -1.0896 4.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2186 -0.8257 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6368 -2.8719 5.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9071 -3.8216 3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -0.3852 5.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
7 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 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
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
30 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
26 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 2 0 0 0 0
59 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
68 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 2 0 0 0 0
91 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98 3 1 0 0 0 0
15 9 1 0 0 0 0
81 72 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
2103 1 0 0 0 0
4104 1 0 0 0 0
7105 1 6 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
10108 1 0 0 0 0
11109 1 0 0 0 0
13110 1 0 0 0 0
14111 1 0 0 0 0
15112 1 0 0 0 0
16113 1 0 0 0 0
19114 1 6 0 0 0
20115 1 1 0 0 0
21116 1 0 0 0 0
21117 1 0 0 0 0
21118 1 0 0 0 0
22119 1 0 0 0 0
23120 1 0 0 0 0
26121 1 1 0 0 0
27122 1 0 0 0 0
30123 1 1 0 0 0
31124 1 0 0 0 0
34125 1 6 0 0 0
35126 1 0 0 0 0
36127 1 1 0 0 0
37128 1 0 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
44141 1 0 0 0 0
44142 1 0 0 0 0
45143 1 0 0 0 0
45144 1 0 0 0 0
46145 1 0 0 0 0
46146 1 0 0 0 0
47147 1 0 0 0 0
47148 1 0 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
49151 1 0 0 0 0
49152 1 0 0 0 0
50153 1 0 0 0 0
50154 1 0 0 0 0
50155 1 0 0 0 0
51156 1 1 0 0 0
52157 1 0 0 0 0
52158 1 0 0 0 0
52159 1 0 0 0 0
53160 1 0 0 0 0
54161 1 6 0 0 0
55162 1 0 0 0 0
55163 1 0 0 0 0
55164 1 0 0 0 0
59165 1 1 0 0 0
60166 1 0 0 0 0
60167 1 0 0 0 0
61168 1 0 0 0 0
61169 1 0 0 0 0
63170 1 0 0 0 0
63171 1 0 0 0 0
65172 1 0 0 0 0
68173 1 1 0 0 0
69174 1 6 0 0 0
70175 1 0 0 0 0
70176 1 0 0 0 0
70177 1 0 0 0 0
72178 1 6 0 0 0
74179 1 1 0 0 0
75180 1 0 0 0 0
75181 1 0 0 0 0
76182 1 0 0 0 0
77183 1 1 0 0 0
78184 1 0 0 0 0
79185 1 1 0 0 0
80186 1 0 0 0 0
81187 1 6 0 0 0
82188 1 0 0 0 0
84189 1 0 0 0 0
84190 1 0 0 0 0
84191 1 0 0 0 0
87192 1 0 0 0 0
87193 1 0 0 0 0
88194 1 0 0 0 0
91195 1 6 0 0 0
92196 1 0 0 0 0
92197 1 0 0 0 0
93198 1 0 0 0 0
93199 1 0 0 0 0
95200 1 0 0 0 0
95201 1 0 0 0 0
97202 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016548
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H103N11O24/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(80)51(84)62(95)73-48(33(4)78)59(92)74-49-34(5)97-63(96)40(26-28-45(66)82)70-61(94)50(35(6)98-64-54(87)53(86)52(85)43(31-76)99-64)75(7)46(83)30-67-55(88)39(25-27-44(65)81)69-56(89)38(9-2)68-57(90)41(29-36-21-23-37(79)24-22-36)71-58(91)47(32(3)77)72-60(49)93/h9,21-24,32-35,39-43,47-54,64,76-80,84-87H,8,10-20,25-31H2,1-7H3,(H2,65,81)(H2,66,82)(H,67,88)(H,68,90)(H,69,89)(H,70,94)(H,71,91)(H,72,93)(H,73,95)(H,74,92)/b38-9-/t32-,33+,34+,35-,39-,40-,41+,42-,43-,47-,48-,49+,50+,51+,52+,53+,54-,64+/m1/s1
> <INCHI_KEY>
OGTUEIHKAQMBTH-JOEVVLMGSA-N
> <FORMULA>
C64H103N11O24
> <MOLECULAR_WEIGHT>
1410.581
> <EXACT_MASS>
1409.717743241
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
202
> <JCHEM_AVERAGE_POLARIZABILITY>
142.78749334491977
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R)-N-[(1R,2S)-1-{[(3R,6S,12R,15Z,18S,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]-2,3-dihydroxyhexadecanamide
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
-5.115820773333333
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.059388846267144
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.490538833753352
> <JCHEM_PKA_STRONGEST_BASIC>
-4.018280976543871
> <JCHEM_POLAR_SURFACE_AREA>
566.1200000000001
> <JCHEM_REFRACTIVITY>
346.7054000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N-[(1R,2S)-1-{[(3R,6S,12R,15Z,18S,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]-2,3-dihydroxyhexadecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016548 (Hassallidin E)
RDKit 3D
202204 0 0 0 0 0 0 0 0999 V2000
3.1071 5.3353 4.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016548 (Hassallidin E)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 3.107 5.335 4.291 0.00 0.00 C+0 HETATM 2 C UNK 0 3.685 4.017 4.740 0.00 0.00 C+0 HETATM 3 C UNK 0 2.885 2.914 4.786 0.00 0.00 C+0 HETATM 4 N UNK 0 1.521 3.006 4.419 0.00 0.00 N+0 HETATM 5 C UNK 0 0.325 2.556 4.953 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.741 3.270 4.574 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.159 1.530 5.817 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.561 2.292 7.123 0.00 0.00 C+0 HETATM 9 C UNK 0 0.653 2.975 7.676 0.00 0.00 C+0 HETATM 10 C UNK 0 0.983 4.265 7.319 0.00 0.00 C+0 HETATM 11 C UNK 0 2.093 4.921 7.805 0.00 0.00 C+0 HETATM 12 C UNK 0 2.938 4.292 8.691 0.00 0.00 C+0 HETATM 13 O UNK 0 4.068 4.920 9.204 0.00 0.00 O+0 HETATM 14 C UNK 0 2.609 2.987 9.055 0.00 0.00 C+0 HETATM 15 C UNK 0 1.496 2.340 8.563 0.00 0.00 C+0 HETATM 16 N UNK 0 0.550 0.407 6.234 0.00 0.00 N+0 HETATM 17 C UNK 0 0.050 -0.907 6.258 0.00 0.00 C+0 HETATM 18 O UNK 0 0.197 -1.655 7.305 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.687 -1.581 5.122 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.178 -1.506 5.366 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.946 -2.575 4.564 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.427 -1.940 6.711 0.00 0.00 O+0 HETATM 23 N UNK 0 -0.219 -1.125 3.854 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.117 -1.640 2.582 0.00 0.00 C+0 HETATM 25 O UNK 0 1.084 -1.898 2.143 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.141 -1.971 1.565 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.623 -0.763 0.902 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.966 -0.628 0.574 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.874 -1.485 0.789 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.421 0.639 -0.100 0.00 0.00 C+0 HETATM 31 N UNK 0 -4.819 0.617 -0.437 0.00 0.00 N+0 HETATM 32 C UNK 0 -5.782 1.261 0.350 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.396 1.855 1.375 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.237 1.245 -0.021 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.870 1.746 1.168 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.529 2.240 -1.095 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.961 2.382 -1.182 0.00 0.00 O+0 HETATM 38 C UNK 0 -7.018 1.996 -2.455 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.565 0.726 -3.085 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.104 0.601 -4.497 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.683 0.432 -4.790 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.053 -0.894 -4.371 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.740 -2.011 -5.088 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.134 -3.341 -4.790 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.691 -3.343 -5.226 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.102 -4.697 -5.065 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.157 -5.181 -3.644 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.512 -6.582 -3.692 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.537 -7.151 -2.306 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.942 -7.285 -1.755 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.547 0.956 -1.273 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.972 2.299 -1.814 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.742 -0.003 -2.255 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.527 -2.791 0.426 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.659 -3.652 -0.143 0.00 0.00 C+0 HETATM 56 O UNK 0 0.486 -3.640 0.848 0.00 0.00 O+0 HETATM 57 C UNK 0 1.522 -4.171 0.123 0.00 0.00 C+0 HETATM 58 O UNK 0 1.701 -5.397 -0.077 0.00 0.00 O+0 HETATM 59 C UNK 0 2.559 -3.276 -0.513 0.00 0.00 C+0 HETATM 60 C UNK 0 3.943 -3.886 -0.244 0.00 0.00 C+0 HETATM 61 C UNK 0 4.987 -3.020 -0.860 0.00 0.00 C+0 HETATM 62 C UNK 0 6.338 -3.577 -0.620 0.00 0.00 C+0 HETATM 63 N UNK 0 7.504 -2.971 -1.137 0.00 0.00 N+0 HETATM 64 O UNK 0 6.450 -4.619 0.065 0.00 0.00 O+0 HETATM 65 N UNK 0 2.354 -3.216 -1.944 0.00 0.00 N+0 HETATM 66 C UNK 0 2.624 -2.084 -2.730 0.00 0.00 C+0 HETATM 67 O UNK 0 3.104 -2.277 -3.898 0.00 0.00 O+0 HETATM 68 C UNK 0 2.412 -0.662 -2.353 0.00 0.00 C+0 HETATM 69 C UNK 0 1.577 -0.090 -3.477 0.00 0.00 C+0 HETATM 70 C UNK 0 0.249 -0.866 -3.441 0.00 0.00 C+0 HETATM 71 O UNK 0 1.253 1.226 -3.381 0.00 0.00 O+0 HETATM 72 C UNK 0 1.527 1.853 -4.608 0.00 0.00 C+0 HETATM 73 O UNK 0 0.337 2.270 -5.221 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.390 3.129 -4.401 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.666 3.460 -5.150 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.361 4.077 -6.368 0.00 0.00 O+0 HETATM 77 C UNK 0 0.383 4.369 -4.047 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.326 5.466 -4.528 0.00 0.00 O+0 HETATM 79 C UNK 0 1.771 4.366 -4.628 0.00 0.00 C+0 HETATM 80 O UNK 0 1.824 4.834 -5.931 0.00 0.00 O+0 HETATM 81 C UNK 0 2.461 3.025 -4.481 0.00 0.00 C+0 HETATM 82 O UNK 0 3.197 2.976 -3.296 0.00 0.00 O+0 HETATM 83 N UNK 0 3.692 0.008 -2.235 0.00 0.00 N+0 HETATM 84 C UNK 0 4.557 -0.130 -3.422 0.00 0.00 C+0 HETATM 85 C UNK 0 4.176 0.742 -1.159 0.00 0.00 C+0 HETATM 86 O UNK 0 5.160 1.533 -1.396 0.00 0.00 O+0 HETATM 87 C UNK 0 3.726 0.753 0.242 0.00 0.00 C+0 HETATM 88 N UNK 0 4.867 0.882 1.156 0.00 0.00 N+0 HETATM 89 C UNK 0 4.703 0.915 2.556 0.00 0.00 C+0 HETATM 90 O UNK 0 5.480 1.686 3.217 0.00 0.00 O+0 HETATM 91 C UNK 0 3.684 0.100 3.232 0.00 0.00 C+0 HETATM 92 C UNK 0 4.180 -1.355 3.139 0.00 0.00 C+0 HETATM 93 C UNK 0 5.528 -1.466 3.831 0.00 0.00 C+0 HETATM 94 C UNK 0 6.005 -2.868 3.755 0.00 0.00 C+0 HETATM 95 N UNK 0 7.300 -3.219 4.221 0.00 0.00 N+0 HETATM 96 O UNK 0 5.293 -3.807 3.279 0.00 0.00 O+0 HETATM 97 N UNK 0 3.508 0.421 4.621 0.00 0.00 N+0 HETATM 98 C UNK 0 3.592 1.712 5.211 0.00 0.00 C+0 HETATM 99 O UNK 0 4.366 1.861 6.226 0.00 0.00 O+0 HETATM 100 H UNK 0 3.926 6.040 4.106 0.00 0.00 H+0 HETATM 101 H UNK 0 2.607 5.210 3.286 0.00 0.00 H+0 HETATM 102 H UNK 0 2.382 5.690 5.036 0.00 0.00 H+0 HETATM 103 H UNK 0 4.722 4.009 5.015 0.00 0.00 H+0 HETATM 104 H UNK 0 1.418 3.576 3.493 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.167 1.168 5.437 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.313 3.066 6.876 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.976 1.621 7.866 0.00 0.00 H+0 HETATM 108 H UNK 0 0.304 4.756 6.611 0.00 0.00 H+0 HETATM 109 H UNK 0 2.275 5.926 7.471 0.00 0.00 H+0 HETATM 110 H UNK 0 4.937 4.824 8.700 0.00 0.00 H+0 HETATM 111 H UNK 0 3.274 2.480 9.756 0.00 0.00 H+0 HETATM 112 H UNK 0 1.247 1.316 8.855 0.00 0.00 H+0 HETATM 113 H UNK 0 1.526 0.512 6.586 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.498 -2.718 5.238 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.656 -0.566 5.134 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.478 -2.084 3.723 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.263 -3.326 4.135 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.753 -3.041 5.175 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.444 -1.117 7.250 0.00 0.00 H+0 HETATM 120 H UNK 0 0.183 -0.099 3.927 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.008 -2.520 1.912 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.934 -0.024 0.691 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.280 1.410 0.724 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.154 0.104 -1.299 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.544 0.230 -0.169 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.541 1.264 1.949 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.176 3.236 -0.748 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.379 1.910 -0.429 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.361 2.837 -3.105 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.909 2.039 -2.459 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.670 0.835 -3.109 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.344 -0.171 -2.471 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.667 -0.246 -4.968 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.452 1.530 -5.034 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.015 1.219 -4.376 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.543 0.496 -5.895 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.003 -0.834 -4.728 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.042 -1.071 -3.303 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.733 -1.779 -6.179 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.821 -2.083 -4.824 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.700 -4.187 -5.222 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.108 -3.514 -3.677 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.100 -2.605 -4.627 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.611 -3.022 -6.303 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.668 -5.478 -5.666 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.058 -4.688 -5.460 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.559 -4.536 -2.975 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.179 -5.245 -3.270 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.457 -6.399 -3.966 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.022 -7.212 -4.446 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.948 -6.517 -1.646 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.021 -8.155 -2.294 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.969 -8.209 -1.121 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.200 -6.446 -1.076 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.686 -7.326 -2.575 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.471 0.953 -1.026 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.174 2.260 -2.898 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.917 2.661 -1.311 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.151 3.020 -1.601 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.728 0.455 -3.145 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.208 -2.127 -0.402 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.288 -3.061 -0.851 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.301 -4.063 0.666 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.191 -4.462 -0.699 0.00 0.00 H+0 HETATM 165 H UNK 0 2.547 -2.258 -0.137 0.00 0.00 H+0 HETATM 166 H UNK 0 3.939 -4.906 -0.685 0.00 0.00 H+0 HETATM 167 H UNK 0 4.068 -4.038 0.842 0.00 0.00 H+0 HETATM 168 H UNK 0 4.847 -3.083 -1.978 0.00 0.00 H+0 HETATM 169 H UNK 0 4.919 -1.973 -0.519 0.00 0.00 H+0 HETATM 170 H UNK 0 7.596 -2.564 -2.083 0.00 0.00 H+0 HETATM 171 H UNK 0 8.347 -2.930 -0.513 0.00 0.00 H+0 HETATM 172 H UNK 0 1.973 -4.122 -2.361 0.00 0.00 H+0 HETATM 173 H UNK 0 1.868 -0.532 -1.420 0.00 0.00 H+0 HETATM 174 H UNK 0 1.985 -0.309 -4.487 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.162 -0.875 -2.420 0.00 0.00 H+0 HETATM 176 H UNK 0 0.342 -1.889 -3.798 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.506 -0.350 -4.086 0.00 0.00 H+0 HETATM 178 H UNK 0 1.971 1.141 -5.339 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.641 2.577 -3.496 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.375 4.059 -4.565 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.157 2.482 -5.424 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.125 4.138 -6.968 0.00 0.00 H+0 HETATM 183 H UNK 0 0.485 4.445 -2.951 0.00 0.00 H+0 HETATM 184 H UNK 0 0.080 6.299 -4.149 0.00 0.00 H+0 HETATM 185 H UNK 0 2.374 5.100 -4.013 0.00 0.00 H+0 HETATM 186 H UNK 0 1.050 5.381 -6.145 0.00 0.00 H+0 HETATM 187 H UNK 0 3.212 2.999 -5.314 0.00 0.00 H+0 HETATM 188 H UNK 0 4.149 3.249 -3.440 0.00 0.00 H+0 HETATM 189 H UNK 0 3.999 -0.148 -4.357 0.00 0.00 H+0 HETATM 190 H UNK 0 5.212 0.784 -3.471 0.00 0.00 H+0 HETATM 191 H UNK 0 5.170 -1.032 -3.290 0.00 0.00 H+0 HETATM 192 H UNK 0 3.148 1.719 0.363 0.00 0.00 H+0 HETATM 193 H UNK 0 3.037 -0.031 0.535 0.00 0.00 H+0 HETATM 194 H UNK 0 5.823 0.947 0.706 0.00 0.00 H+0 HETATM 195 H UNK 0 2.774 0.160 2.636 0.00 0.00 H+0 HETATM 196 H UNK 0 3.464 -1.959 3.729 0.00 0.00 H+0 HETATM 197 H UNK 0 4.210 -1.694 2.105 0.00 0.00 H+0 HETATM 198 H UNK 0 5.485 -1.090 4.852 0.00 0.00 H+0 HETATM 199 H UNK 0 6.219 -0.826 3.227 0.00 0.00 H+0 HETATM 200 H UNK 0 7.637 -2.872 5.135 0.00 0.00 H+0 HETATM 201 H UNK 0 7.907 -3.822 3.644 0.00 0.00 H+0 HETATM 202 H UNK 0 3.299 -0.385 5.276 0.00 0.00 H+0 CONECT 1 2 100 101 102 CONECT 2 1 3 103 CONECT 3 2 4 98 CONECT 4 3 5 104 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 16 105 CONECT 8 7 9 106 107 CONECT 9 8 10 15 CONECT 10 9 11 108 CONECT 11 10 12 109 CONECT 12 11 13 14 CONECT 13 12 110 CONECT 14 12 15 111 CONECT 15 14 9 112 CONECT 16 7 17 113 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 23 114 CONECT 20 19 21 22 115 CONECT 21 20 116 117 118 CONECT 22 20 119 CONECT 23 19 24 120 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 54 121 CONECT 27 26 28 122 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 51 123 CONECT 31 30 32 124 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 125 CONECT 35 34 126 CONECT 36 34 37 38 127 CONECT 37 36 128 CONECT 38 36 39 129 130 CONECT 39 38 40 131 132 CONECT 40 39 41 133 134 CONECT 41 40 42 135 136 CONECT 42 41 43 137 138 CONECT 43 42 44 139 140 CONECT 44 43 45 141 142 CONECT 45 44 46 143 144 CONECT 46 45 47 145 146 CONECT 47 46 48 147 148 CONECT 48 47 49 149 150 CONECT 49 48 50 151 152 CONECT 50 49 153 154 155 CONECT 51 30 52 53 156 CONECT 52 51 157 158 159 CONECT 53 51 160 CONECT 54 26 55 56 161 CONECT 55 54 162 163 164 CONECT 56 54 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 65 165 CONECT 60 59 61 166 167 CONECT 61 60 62 168 169 CONECT 62 61 63 64 CONECT 63 62 170 171 CONECT 64 62 CONECT 65 59 66 172 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 83 173 CONECT 69 68 70 71 174 CONECT 70 69 175 176 177 CONECT 71 69 72 CONECT 72 71 73 81 178 CONECT 73 72 74 CONECT 74 73 75 77 179 CONECT 75 74 76 180 181 CONECT 76 75 182 CONECT 77 74 78 79 183 CONECT 78 77 184 CONECT 79 77 80 81 185 CONECT 80 79 186 CONECT 81 79 82 72 187 CONECT 82 81 188 CONECT 83 68 84 85 CONECT 84 83 189 190 191 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 88 192 193 CONECT 88 87 89 194 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 97 195 CONECT 92 91 93 196 197 CONECT 93 92 94 198 199 CONECT 94 93 95 96 CONECT 95 94 200 201 CONECT 96 94 CONECT 97 91 98 202 CONECT 98 97 99 3 CONECT 99 98 CONECT 100 1 CONECT 101 1 CONECT 102 1 CONECT 103 2 CONECT 104 4 CONECT 105 7 CONECT 106 8 CONECT 107 8 CONECT 108 10 CONECT 109 11 CONECT 110 13 CONECT 111 14 CONECT 112 15 CONECT 113 16 CONECT 114 19 CONECT 115 20 CONECT 116 21 CONECT 117 21 CONECT 118 21 CONECT 119 22 CONECT 120 23 CONECT 121 26 CONECT 122 27 CONECT 123 30 CONECT 124 31 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 37 CONECT 129 38 CONECT 130 38 CONECT 131 39 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 41 CONECT 136 41 CONECT 137 42 CONECT 138 42 CONECT 139 43 CONECT 140 43 CONECT 141 44 CONECT 142 44 CONECT 143 45 CONECT 144 45 CONECT 145 46 CONECT 146 46 CONECT 147 47 CONECT 148 47 CONECT 149 48 CONECT 150 48 CONECT 151 49 CONECT 152 49 CONECT 153 50 CONECT 154 50 CONECT 155 50 CONECT 156 51 CONECT 157 52 CONECT 158 52 CONECT 159 52 CONECT 160 53 CONECT 161 54 CONECT 162 55 CONECT 163 55 CONECT 164 55 CONECT 165 59 CONECT 166 60 CONECT 167 60 CONECT 168 61 CONECT 169 61 CONECT 170 63 CONECT 171 63 CONECT 172 65 CONECT 173 68 CONECT 174 69 CONECT 175 70 CONECT 176 70 CONECT 177 70 CONECT 178 72 CONECT 179 74 CONECT 180 75 CONECT 181 75 CONECT 182 76 CONECT 183 77 CONECT 184 78 CONECT 185 79 CONECT 186 80 CONECT 187 81 CONECT 188 82 CONECT 189 84 CONECT 190 84 CONECT 191 84 CONECT 192 87 CONECT 193 87 CONECT 194 88 CONECT 195 91 CONECT 196 92 CONECT 197 92 CONECT 198 93 CONECT 199 93 CONECT 200 95 CONECT 201 95 CONECT 202 97 MASTER 0 0 0 0 0 0 0 0 202 0 408 0 END SMILES for NP0016548 (Hassallidin E)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0016548 (Hassallidin E)InChI=1S/C64H103N11O24/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(80)51(84)62(95)73-48(33(4)78)59(92)74-49-34(5)97-63(96)40(26-28-45(66)82)70-61(94)50(35(6)98-64-54(87)53(86)52(85)43(31-76)99-64)75(7)46(83)30-67-55(88)39(25-27-44(65)81)69-56(89)38(9-2)68-57(90)41(29-36-21-23-37(79)24-22-36)71-58(91)47(32(3)77)72-60(49)93/h9,21-24,32-35,39-43,47-54,64,76-80,84-87H,8,10-20,25-31H2,1-7H3,(H2,65,81)(H2,66,82)(H,67,88)(H,68,90)(H,69,89)(H,70,94)(H,71,91)(H,72,93)(H,73,95)(H,74,92)/b38-9-/t32-,33+,34+,35-,39-,40-,41+,42-,43-,47-,48-,49+,50+,51+,52+,53+,54-,64+/m1/s1 3D Structure for NP0016548 (Hassallidin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H103N11O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1410.5810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1409.71774 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R)-N-[(1R,2S)-1-{[(3R,6S,12R,15Z,18S,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]-2,3-dihydroxyhexadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R)-N-[(1R,2S)-1-{[(3R,6S,12R,15Z,18S,21R,24S,25S)-3,12-bis(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1R)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-hydroxypropyl]-2,3-dihydroxyhexadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(O)C(O)C(=O)NC(C(C)O)C(=O)NC1C(C)OC(=O)C(CCC(N)=O)NC(=O)C(C(C)OC2OC(CO)C(O)C(O)C2O)N(C)C(=O)CNC(=O)C(CCC(N)=O)NC(=O)\C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC1=O)C(C)O)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H103N11O24/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(80)51(84)62(95)73-48(33(4)78)59(92)74-49-34(5)97-63(96)40(26-28-45(66)82)70-61(94)50(35(6)98-64-54(87)53(86)52(85)43(31-76)99-64)75(7)46(83)30-67-55(88)39(25-27-44(65)81)69-56(89)38(9-2)68-57(90)41(29-36-21-23-37(79)24-22-36)71-58(91)47(32(3)77)72-60(49)93/h9,21-24,32-35,39-43,47-54,64,76-80,84-87H,8,10-20,25-31H2,1-7H3,(H2,65,81)(H2,66,82)(H,67,88)(H,68,90)(H,69,89)(H,70,94)(H,71,91)(H,72,93)(H,73,95)(H,74,92)/b38-9- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OGTUEIHKAQMBTH-JOEVVLMGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683655 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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