Showing NP-Card for Swinholide A (NP0005797)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:56:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005797 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Swinholide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Swinholide A is found in Symploca and Theonella swinhoei. Swinholide A was first documented in 2005 (PMID: 15787510). Based on a literature review very few articles have been published on (1S,3R,12R,13S,15R,16R,17R,19R,23S,25R,34R,35S,37R,38R,39R,41R)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1¹⁹,²³]Hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005797 (Swinholide A)
Mrv1652307012118043D
230234 0 0 0 0 999 V2000
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65 57 1 0 0 0 0
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29136 1 0 0 0 0
30137 1 6 0 0 0
31138 1 0 0 0 0
32139 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
34142 1 1 0 0 0
35143 1 0 0 0 0
35144 1 0 0 0 0
36145 1 6 0 0 0
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38148 1 0 0 0 0
39149 1 1 0 0 0
40150 1 0 0 0 0
40151 1 0 0 0 0
40152 1 0 0 0 0
41153 1 1 0 0 0
42154 1 0 0 0 0
43155 1 0 0 0 0
43156 1 0 0 0 0
44157 1 1 0 0 0
45158 1 0 0 0 0
46159 1 1 0 0 0
47160 1 0 0 0 0
47161 1 0 0 0 0
47162 1 0 0 0 0
48163 1 1 0 0 0
49164 1 6 0 0 0
50165 1 0 0 0 0
50166 1 0 0 0 0
50167 1 0 0 0 0
51168 1 1 0 0 0
52169 1 0 0 0 0
53170 1 1 0 0 0
54171 1 0 0 0 0
54172 1 0 0 0 0
54173 1 0 0 0 0
55174 1 0 0 0 0
55175 1 0 0 0 0
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56177 1 0 0 0 0
57178 1 1 0 0 0
58179 1 0 0 0 0
58180 1 0 0 0 0
59181 1 6 0 0 0
61182 1 0 0 0 0
61183 1 0 0 0 0
61184 1 0 0 0 0
62185 1 0 0 0 0
62186 1 0 0 0 0
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64189 1 0 0 0 0
64190 1 0 0 0 0
69191 1 0 0 0 0
70192 1 0 0 0 0
72193 1 0 0 0 0
72194 1 0 0 0 0
72195 1 0 0 0 0
73196 1 0 0 0 0
74197 1 0 0 0 0
74198 1 0 0 0 0
75199 1 6 0 0 0
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80205 1 0 0 0 0
81206 1 0 0 0 0
81207 1 0 0 0 0
82208 1 1 0 0 0
83209 1 0 0 0 0
83210 1 0 0 0 0
84211 1 6 0 0 0
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94225 1 6 0 0 0
95226 1 0 0 0 0
95227 1 0 0 0 0
95228 1 0 0 0 0
98229 1 0 0 0 0
98230 1 0 0 0 0
M END
3D MOL for NP0005797 (Swinholide A)
RDKit 3D
230234 0 0 0 0 0 0 0 0999 V2000
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59 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
48 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 2 0
70 71 1 0
71 72 1 0
71 73 2 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
84 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
82 96 1 0
34 97 1 0
8 98 1 0
98 3 1 0
94 17 1 0
97 30 1 0
65 57 1 0
96 78 1 0
1 99 1 0
1100 1 0
1101 1 0
3102 1 1
4103 1 0
4104 1 0
5105 1 6
6106 1 0
6107 1 0
6108 1 0
8109 1 6
9110 1 0
9111 1 0
10112 1 0
10113 1 0
11114 1 1
12115 1 0
12116 1 0
12117 1 0
13118 1 6
14119 1 0
15120 1 6
16121 1 0
16122 1 0
16123 1 0
17124 1 1
21125 1 0
22126 1 0
24127 1 0
24128 1 0
24129 1 0
25130 1 0
26131 1 0
26132 1 0
27133 1 6
28134 1 0
29135 1 0
29136 1 0
30137 1 6
31138 1 0
32139 1 0
33140 1 0
33141 1 0
34142 1 1
35143 1 0
35144 1 0
36145 1 6
38146 1 0
38147 1 0
38148 1 0
39149 1 1
40150 1 0
40151 1 0
40152 1 0
41153 1 1
42154 1 0
43155 1 0
43156 1 0
44157 1 1
45158 1 0
46159 1 1
47160 1 0
47161 1 0
47162 1 0
48163 1 1
49164 1 6
50165 1 0
50166 1 0
50167 1 0
51168 1 1
52169 1 0
53170 1 1
54171 1 0
54172 1 0
54173 1 0
55174 1 0
55175 1 0
56176 1 0
56177 1 0
57178 1 1
58179 1 0
58180 1 0
59181 1 6
61182 1 0
61183 1 0
61184 1 0
62185 1 0
62186 1 0
63187 1 6
64188 1 0
64189 1 0
64190 1 0
69191 1 0
70192 1 0
72193 1 0
72194 1 0
72195 1 0
73196 1 0
74197 1 0
74198 1 0
75199 1 6
76200 1 0
77201 1 0
77202 1 0
78203 1 6
79204 1 0
80205 1 0
81206 1 0
81207 1 0
82208 1 1
83209 1 0
83210 1 0
84211 1 6
86212 1 0
86213 1 0
86214 1 0
87215 1 1
88216 1 0
88217 1 0
88218 1 0
89219 1 6
90220 1 0
91221 1 0
91222 1 0
92223 1 6
93224 1 0
94225 1 6
95226 1 0
95227 1 0
95228 1 0
98229 1 0
98230 1 0
M END
3D SDF for NP0005797 (Swinholide A)
Mrv1652307012118043D
230234 0 0 0 0 999 V2000
17.4484 0.0064 2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6836 -0.1744 1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8166 -1.2554 1.4964 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1664 -2.3508 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4763 -2.1722 -0.7632 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1897 -1.1642 -1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1222 -1.9550 -0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8103 -0.8037 0.0397 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2787 -0.7866 0.2251 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6442 -0.7849 -1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1471 -0.7837 -1.1631 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8163 -0.7976 -2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4972 0.3533 -0.4798 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7947 0.4224 0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0047 0.5115 -0.6835 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7677 1.8154 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1353 -0.5644 -0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2955 -1.8545 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0239 -2.6451 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1051 -3.3624 -1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8789 -2.8650 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -3.7384 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3915 -4.3540 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 -5.8616 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 -3.6934 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -2.6237 -0.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4628 -3.2662 -0.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6413 -3.9533 -2.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -4.3009 0.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0557 -5.1835 -0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0262 -6.5584 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -6.7586 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3365 -5.5710 2.0374 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9980 -4.7402 0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4066 -5.2690 0.8179 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9260 -5.2327 -0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8841 -6.4990 -1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -6.6539 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3650 -4.7472 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0502 -5.2189 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 -3.2770 -0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3888 -3.0120 0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9175 -2.5158 -1.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0348 -1.5699 -1.3015 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1903 -1.9661 -1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6640 -0.1195 -1.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6009 -0.0406 -3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4722 0.8626 -0.9424 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1401 1.9504 -1.7844 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0921 1.4535 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8071 2.9126 -0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4328 3.9162 -1.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7338 2.3744 0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2059 3.6087 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0292 1.8199 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9532 1.3071 0.7315 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3419 0.1620 1.4871 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2852 -0.3268 2.5885 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5580 -0.8361 1.9819 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3072 -1.4835 2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5736 -0.8952 3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2350 -1.8495 0.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2040 -1.3506 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8681 -2.4715 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0847 -0.8464 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 1.4648 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5060 1.4227 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 0.9765 1.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 1.8652 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4713 2.9869 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 4.1903 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8427 5.1115 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 4.4924 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 4.2139 1.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7939 5.3931 1.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7486 5.9971 2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 4.9382 0.9057 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6242 5.9500 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9042 7.3544 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 8.2260 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2415 7.6799 1.6338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0184 6.1916 1.7590 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1657 5.4943 2.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0240 4.7205 1.4802 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1217 5.5109 1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 5.8491 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 3.4211 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5050 3.7736 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 2.4335 1.1188 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9645 1.8019 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 1.4787 1.8184 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0975 0.1604 1.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7619 -0.6370 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 -0.1573 -0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1495 0.5330 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 5.6377 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -4.6448 -0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3844 -0.8442 1.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0417 -0.9296 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1013 0.8840 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7937 0.1353 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9834 -1.6754 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2718 -2.2867 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9612 -3.3549 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5836 -3.1547 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2328 -1.5724 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3067 -0.1811 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7273 -1.1101 -2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0682 0.1356 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9511 -1.6657 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0077 0.1180 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9803 0.0715 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0409 -1.6896 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8216 -1.7332 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7573 -0.6264 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5099 -0.1222 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0693 -1.8189 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9932 1.2814 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3824 -0.3063 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8316 0.8019 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8538 2.3086 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 1.4602 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6265 2.5159 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4066 -0.6103 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -2.2349 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 -4.1048 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -6.3452 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 -6.0792 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -6.3091 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 -3.9579 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -2.0498 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 -1.9936 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -2.5381 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -3.3950 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 -3.7746 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 -4.9473 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 -5.3494 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 -7.3790 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 -7.7376 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1154 -4.7052 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2414 -3.1330 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1159 7.9343 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1206 6.0638 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1507 6.4731 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5947 2.9770 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1153 4.6894 3.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 4.1064 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 3.0653 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 2.3407 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 1.2814 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7769 -1.4598 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
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60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
48 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 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
73 74 1 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 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
84 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 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
92 94 1 0 0 0 0
94 95 1 0 0 0 0
82 96 1 0 0 0 0
34 97 1 0 0 0 0
8 98 1 0 0 0 0
98 3 1 0 0 0 0
94 17 1 0 0 0 0
97 30 1 0 0 0 0
65 57 1 0 0 0 0
96 78 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
3102 1 1 0 0 0
4103 1 0 0 0 0
4104 1 0 0 0 0
5105 1 6 0 0 0
6106 1 0 0 0 0
6107 1 0 0 0 0
6108 1 0 0 0 0
8109 1 6 0 0 0
9110 1 0 0 0 0
9111 1 0 0 0 0
10112 1 0 0 0 0
10113 1 0 0 0 0
11114 1 1 0 0 0
12115 1 0 0 0 0
12116 1 0 0 0 0
12117 1 0 0 0 0
13118 1 6 0 0 0
14119 1 0 0 0 0
15120 1 6 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
16123 1 0 0 0 0
17124 1 1 0 0 0
21125 1 0 0 0 0
22126 1 0 0 0 0
24127 1 0 0 0 0
24128 1 0 0 0 0
24129 1 0 0 0 0
25130 1 0 0 0 0
26131 1 0 0 0 0
26132 1 0 0 0 0
27133 1 6 0 0 0
28134 1 0 0 0 0
29135 1 0 0 0 0
29136 1 0 0 0 0
30137 1 6 0 0 0
31138 1 0 0 0 0
32139 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
34142 1 1 0 0 0
35143 1 0 0 0 0
35144 1 0 0 0 0
36145 1 6 0 0 0
38146 1 0 0 0 0
38147 1 0 0 0 0
38148 1 0 0 0 0
39149 1 1 0 0 0
40150 1 0 0 0 0
40151 1 0 0 0 0
40152 1 0 0 0 0
41153 1 1 0 0 0
42154 1 0 0 0 0
43155 1 0 0 0 0
43156 1 0 0 0 0
44157 1 1 0 0 0
45158 1 0 0 0 0
46159 1 1 0 0 0
47160 1 0 0 0 0
47161 1 0 0 0 0
47162 1 0 0 0 0
48163 1 1 0 0 0
49164 1 6 0 0 0
50165 1 0 0 0 0
50166 1 0 0 0 0
50167 1 0 0 0 0
51168 1 1 0 0 0
52169 1 0 0 0 0
53170 1 1 0 0 0
54171 1 0 0 0 0
54172 1 0 0 0 0
54173 1 0 0 0 0
55174 1 0 0 0 0
55175 1 0 0 0 0
56176 1 0 0 0 0
56177 1 0 0 0 0
57178 1 1 0 0 0
58179 1 0 0 0 0
58180 1 0 0 0 0
59181 1 6 0 0 0
61182 1 0 0 0 0
61183 1 0 0 0 0
61184 1 0 0 0 0
62185 1 0 0 0 0
62186 1 0 0 0 0
63187 1 6 0 0 0
64188 1 0 0 0 0
64189 1 0 0 0 0
64190 1 0 0 0 0
69191 1 0 0 0 0
70192 1 0 0 0 0
72193 1 0 0 0 0
72194 1 0 0 0 0
72195 1 0 0 0 0
73196 1 0 0 0 0
74197 1 0 0 0 0
74198 1 0 0 0 0
75199 1 6 0 0 0
76200 1 0 0 0 0
77201 1 0 0 0 0
77202 1 0 0 0 0
78203 1 6 0 0 0
79204 1 0 0 0 0
80205 1 0 0 0 0
81206 1 0 0 0 0
81207 1 0 0 0 0
82208 1 1 0 0 0
83209 1 0 0 0 0
83210 1 0 0 0 0
84211 1 6 0 0 0
86212 1 0 0 0 0
86213 1 0 0 0 0
86214 1 0 0 0 0
87215 1 1 0 0 0
88216 1 0 0 0 0
88217 1 0 0 0 0
88218 1 0 0 0 0
89219 1 6 0 0 0
90220 1 0 0 0 0
91221 1 0 0 0 0
91222 1 0 0 0 0
92223 1 6 0 0 0
93224 1 0 0 0 0
94225 1 6 0 0 0
95226 1 0 0 0 0
95227 1 0 0 0 0
95228 1 0 0 0 0
98229 1 0 0 0 0
98230 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005797
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25-,34-26-,45-23-,46-24-/t47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63-,64-,65+,66+,67+,68+,69-,70-,71+,72+,75-,76-,77+,78+/m0/s1
> <INCHI_KEY>
RJVBVECTCMRNFG-KDDPEASOSA-N
> <FORMULA>
C78H132O20
> <MOLECULAR_WEIGHT>
1389.894
> <EXACT_MASS>
1388.93119665
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
230
> <JCHEM_AVERAGE_POLARIZABILITY>
160.1102649240072
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,5Z,7Z,11R,12R,13S,15R,16R,17R,19R,23S,25R,27Z,29Z,33R,35S,37R,38R,39R,41R)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_LOGP>
6.878257730000001
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.270189581906251
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896658652376306
> <JCHEM_PKA_STRONGEST_BASIC>
-2.750413152368358
> <JCHEM_POLAR_SURFACE_AREA>
288.28
> <JCHEM_REFRACTIVITY>
385.9151999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5Z,7Z,11R,12R,13S,15R,16R,17R,19R,23S,25R,27Z,29Z,33R,35S,37R,38R,39R,41R)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005797 (Swinholide A)
RDKit 3D
230234 0 0 0 0 0 0 0 0999 V2000
17.4484 0.0064 2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6836 -0.1744 1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8166 -1.2554 1.4964 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1664 -2.3508 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4763 -2.1722 -0.7632 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1897 -1.1642 -1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1222 -1.9550 -0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8103 -0.8037 0.0397 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2787 -0.7866 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6442 -0.7849 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1471 -0.7837 -1.1631 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8163 -0.7976 -2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4972 0.3533 -0.4798 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7947 0.4224 0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0047 0.5115 -0.6835 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7677 1.8154 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1353 -0.5644 -0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2955 -1.8545 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0239 -2.6451 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1051 -3.3624 -1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8789 -2.8650 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -3.7384 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3915 -4.3540 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 -5.8616 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 -3.6934 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -2.6237 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 -3.2662 -0.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6413 -3.9533 -2.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -4.3009 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 -5.1835 -0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0262 -6.5584 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -6.7586 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3365 -5.5710 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -4.7402 0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4066 -5.2690 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 -5.2327 -0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8841 -6.4990 -1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -6.6539 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3650 -4.7472 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0502 -5.2189 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 -3.2770 -0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3888 -3.0120 0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9175 -2.5158 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0348 -1.5699 -1.3015 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1903 -1.9661 -1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6640 -0.1195 -1.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6009 -0.0406 -3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4722 0.8626 -0.9424 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1401 1.9504 -1.7844 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0921 1.4535 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4328 3.9162 -1.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7338 2.3744 0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2059 3.6087 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0292 1.8199 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9532 1.3071 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3419 0.1620 1.4871 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2852 -0.3268 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5580 -0.8361 1.9819 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3072 -1.4835 2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5736 -0.8952 3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2350 -1.8495 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2040 -1.3506 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8681 -2.4715 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0847 -0.8464 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 1.4648 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5060 1.4227 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 0.9765 1.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 1.8652 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4713 2.9869 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 4.1903 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8427 5.1115 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 4.4924 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 4.2139 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 5.3931 1.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7486 5.9971 2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 4.9382 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 5.9500 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9042 7.3544 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 8.2260 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2415 7.6799 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 6.1916 1.7590 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1657 5.4943 2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 4.7205 1.4802 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1217 5.5109 1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 5.8491 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 3.4211 2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5050 3.7736 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 2.4335 1.1188 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9645 1.8019 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 1.4787 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0975 0.1604 1.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7619 -0.6370 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 -0.1573 -0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1495 0.5330 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 5.6377 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -4.6448 -0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3844 -0.8442 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0417 -0.9296 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1013 0.8840 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7937 0.1353 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9834 -1.6754 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2718 -2.2867 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9612 -3.3549 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5836 -3.1547 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2328 -1.5724 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3067 -0.1811 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7273 -1.1101 -2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0682 0.1356 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9511 -1.6657 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0077 0.1180 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9803 0.0715 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0409 -1.6896 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8216 -1.7332 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7573 -0.6264 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5099 -0.1222 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0693 -1.8189 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9932 1.2814 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3824 -0.3063 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8316 0.8019 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8538 2.3086 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 1.4602 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6265 2.5159 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4066 -0.6103 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -2.2349 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 -4.1048 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -6.3452 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 -6.0792 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -6.3091 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 -3.9579 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -2.0498 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 -1.9936 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -2.5381 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -3.3950 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 -3.7746 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 -4.9473 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 -5.3494 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 -7.3790 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 -7.7376 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -4.9884 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1223 -5.9664 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -3.7141 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -4.7052 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 -6.3260 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0493 -6.4232 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1502 -7.7506 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9194 -5.2415 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1508 -6.3376 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0999 -4.8474 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 -4.9713 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 -2.9055 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0991 -3.7036 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 -1.8771 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2414 -3.1330 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005797 (Swinholide A)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 17.448 0.006 2.448 0.00 0.00 C+0 HETATM 2 O UNK 0 16.684 -0.174 1.320 0.00 0.00 O+0 HETATM 3 C UNK 0 15.817 -1.255 1.496 0.00 0.00 C+0 HETATM 4 C UNK 0 16.166 -2.351 0.547 0.00 0.00 C+0 HETATM 5 C UNK 0 15.476 -2.172 -0.763 0.00 0.00 C+0 HETATM 6 C UNK 0 16.190 -1.164 -1.639 0.00 0.00 C+0 HETATM 7 O UNK 0 14.122 -1.955 -0.668 0.00 0.00 O+0 HETATM 8 C UNK 0 13.810 -0.804 0.040 0.00 0.00 C+0 HETATM 9 C UNK 0 12.279 -0.787 0.225 0.00 0.00 C+0 HETATM 10 C UNK 0 11.644 -0.785 -1.112 0.00 0.00 C+0 HETATM 11 C UNK 0 10.147 -0.784 -1.163 0.00 0.00 C+0 HETATM 12 C UNK 0 9.816 -0.798 -2.661 0.00 0.00 C+0 HETATM 13 C UNK 0 9.497 0.353 -0.480 0.00 0.00 C+0 HETATM 14 O UNK 0 9.795 0.422 0.902 0.00 0.00 O+0 HETATM 15 C UNK 0 8.005 0.511 -0.684 0.00 0.00 C+0 HETATM 16 C UNK 0 7.768 1.815 0.143 0.00 0.00 C+0 HETATM 17 C UNK 0 7.135 -0.564 -0.136 0.00 0.00 C+0 HETATM 18 O UNK 0 7.295 -1.855 -0.574 0.00 0.00 O+0 HETATM 19 C UNK 0 7.024 -2.645 -1.626 0.00 0.00 C+0 HETATM 20 O UNK 0 8.105 -3.362 -1.910 0.00 0.00 O+0 HETATM 21 C UNK 0 5.879 -2.865 -2.465 0.00 0.00 C+0 HETATM 22 C UNK 0 4.889 -3.738 -2.367 0.00 0.00 C+0 HETATM 23 C UNK 0 4.391 -4.354 -1.161 0.00 0.00 C+0 HETATM 24 C UNK 0 4.486 -5.862 -0.956 0.00 0.00 C+0 HETATM 25 C UNK 0 3.796 -3.693 -0.166 0.00 0.00 C+0 HETATM 26 C UNK 0 2.791 -2.624 -0.462 0.00 0.00 C+0 HETATM 27 C UNK 0 1.463 -3.266 -0.793 0.00 0.00 C+0 HETATM 28 O UNK 0 1.641 -3.953 -2.002 0.00 0.00 O+0 HETATM 29 C UNK 0 1.055 -4.301 0.235 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.056 -5.184 -0.258 0.00 0.00 C+0 HETATM 31 C UNK 0 0.026 -6.558 0.332 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.638 -6.759 1.470 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.337 -5.571 2.037 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.998 -4.740 0.961 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.407 -5.269 0.818 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.926 -5.233 -0.598 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.884 -6.499 -1.134 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.110 -6.654 -2.256 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.365 -4.747 -0.566 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.050 -5.219 -1.825 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.515 -3.277 -0.423 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.389 -3.012 0.665 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.918 -2.516 -1.634 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.035 -1.570 -1.302 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.190 -1.966 -1.978 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.664 -0.120 -1.680 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.601 -0.041 -3.154 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.472 0.863 -0.942 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.140 1.950 -1.784 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.092 1.454 -2.816 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.807 2.913 -0.852 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.433 3.916 -1.630 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.734 2.374 0.176 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.206 3.609 0.999 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.029 1.820 -0.383 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.953 1.307 0.732 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.342 0.162 1.487 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.285 -0.327 2.588 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.558 -0.836 1.982 0.00 0.00 C+0 HETATM 60 O UNK 0 -14.307 -1.484 2.972 0.00 0.00 O+0 HETATM 61 C UNK 0 -15.574 -0.895 3.090 0.00 0.00 C+0 HETATM 62 C UNK 0 -13.235 -1.849 0.926 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.204 -1.351 -0.037 0.00 0.00 C+0 HETATM 64 C UNK 0 -11.868 -2.471 -1.014 0.00 0.00 C+0 HETATM 65 O UNK 0 -11.085 -0.846 0.570 0.00 0.00 O+0 HETATM 66 O UNK 0 -6.812 1.465 0.159 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.506 1.423 0.511 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.129 0.977 1.670 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.431 1.865 -0.362 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.471 2.987 -1.056 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.101 4.190 -0.543 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.843 5.112 -1.454 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.003 4.492 0.745 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.772 4.214 1.528 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.794 5.393 1.407 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.749 5.997 2.652 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.470 4.938 0.906 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.624 5.950 0.229 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.904 7.354 0.536 0.00 0.00 C+0 HETATM 80 C UNK 0 0.027 8.226 0.943 0.00 0.00 C+0 HETATM 81 C UNK 0 1.242 7.680 1.634 0.00 0.00 C+0 HETATM 82 C UNK 0 1.018 6.192 1.759 0.00 0.00 C+0 HETATM 83 C UNK 0 2.166 5.494 2.453 0.00 0.00 C+0 HETATM 84 C UNK 0 3.024 4.721 1.480 0.00 0.00 C+0 HETATM 85 O UNK 0 4.122 5.511 1.165 0.00 0.00 O+0 HETATM 86 C UNK 0 4.227 5.849 -0.162 0.00 0.00 C+0 HETATM 87 C UNK 0 3.442 3.421 2.170 0.00 0.00 C+0 HETATM 88 C UNK 0 4.505 3.774 3.190 0.00 0.00 C+0 HETATM 89 C UNK 0 3.976 2.434 1.119 0.00 0.00 C+0 HETATM 90 O UNK 0 2.965 1.802 0.456 0.00 0.00 O+0 HETATM 91 C UNK 0 4.929 1.479 1.818 0.00 0.00 C+0 HETATM 92 C UNK 0 5.098 0.160 1.236 0.00 0.00 C+0 HETATM 93 O UNK 0 5.762 -0.637 2.227 0.00 0.00 O+0 HETATM 94 C UNK 0 5.658 -0.157 -0.063 0.00 0.00 C+0 HETATM 95 C UNK 0 5.149 0.533 -1.285 0.00 0.00 C+0 HETATM 96 O UNK 0 0.721 5.638 0.534 0.00 0.00 O+0 HETATM 97 O UNK 0 -1.310 -4.645 -0.209 0.00 0.00 O+0 HETATM 98 C UNK 0 14.384 -0.844 1.446 0.00 0.00 C+0 HETATM 99 H UNK 0 18.042 -0.930 2.613 0.00 0.00 H+0 HETATM 100 H UNK 0 18.101 0.884 2.380 0.00 0.00 H+0 HETATM 101 H UNK 0 16.794 0.135 3.316 0.00 0.00 H+0 HETATM 102 H UNK 0 15.983 -1.675 2.536 0.00 0.00 H+0 HETATM 103 H UNK 0 17.272 -2.287 0.331 0.00 0.00 H+0 HETATM 104 H UNK 0 15.961 -3.355 0.975 0.00 0.00 H+0 HETATM 105 H UNK 0 15.584 -3.155 -1.315 0.00 0.00 H+0 HETATM 106 H UNK 0 17.233 -1.572 -1.786 0.00 0.00 H+0 HETATM 107 H UNK 0 16.307 -0.181 -1.188 0.00 0.00 H+0 HETATM 108 H UNK 0 15.727 -1.110 -2.629 0.00 0.00 H+0 HETATM 109 H UNK 0 14.068 0.136 -0.450 0.00 0.00 H+0 HETATM 110 H UNK 0 11.951 -1.666 0.812 0.00 0.00 H+0 HETATM 111 H UNK 0 12.008 0.118 0.809 0.00 0.00 H+0 HETATM 112 H UNK 0 11.980 0.072 -1.750 0.00 0.00 H+0 HETATM 113 H UNK 0 12.041 -1.690 -1.664 0.00 0.00 H+0 HETATM 114 H UNK 0 9.822 -1.733 -0.705 0.00 0.00 H+0 HETATM 115 H UNK 0 8.757 -0.626 -2.849 0.00 0.00 H+0 HETATM 116 H UNK 0 10.510 -0.122 -3.189 0.00 0.00 H+0 HETATM 117 H UNK 0 10.069 -1.819 -3.011 0.00 0.00 H+0 HETATM 118 H UNK 0 9.993 1.281 -0.882 0.00 0.00 H+0 HETATM 119 H UNK 0 9.382 -0.306 1.403 0.00 0.00 H+0 HETATM 120 H UNK 0 7.832 0.802 -1.725 0.00 0.00 H+0 HETATM 121 H UNK 0 6.854 2.309 -0.071 0.00 0.00 H+0 HETATM 122 H UNK 0 7.812 1.460 1.184 0.00 0.00 H+0 HETATM 123 H UNK 0 8.627 2.516 -0.048 0.00 0.00 H+0 HETATM 124 H UNK 0 7.407 -0.610 0.972 0.00 0.00 H+0 HETATM 125 H UNK 0 5.789 -2.235 -3.381 0.00 0.00 H+0 HETATM 126 H UNK 0 4.350 -4.105 -3.305 0.00 0.00 H+0 HETATM 127 H UNK 0 3.637 -6.345 -1.509 0.00 0.00 H+0 HETATM 128 H UNK 0 4.406 -6.079 0.119 0.00 0.00 H+0 HETATM 129 H UNK 0 5.396 -6.309 -1.318 0.00 0.00 H+0 HETATM 130 H UNK 0 4.061 -3.958 0.854 0.00 0.00 H+0 HETATM 131 H UNK 0 3.122 -2.050 -1.354 0.00 0.00 H+0 HETATM 132 H UNK 0 2.633 -1.994 0.419 0.00 0.00 H+0 HETATM 133 H UNK 0 0.665 -2.538 -0.949 0.00 0.00 H+0 HETATM 134 H UNK 0 1.996 -3.395 -2.717 0.00 0.00 H+0 HETATM 135 H UNK 0 0.701 -3.775 1.143 0.00 0.00 H+0 HETATM 136 H UNK 0 1.887 -4.947 0.540 0.00 0.00 H+0 HETATM 137 H UNK 0 0.165 -5.349 -1.357 0.00 0.00 H+0 HETATM 138 H UNK 0 0.565 -7.379 -0.083 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.675 -7.738 1.973 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.658 -4.988 2.687 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.122 -5.966 2.745 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.105 -3.714 1.426 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.115 -4.705 1.492 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.495 -6.326 1.176 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.315 -4.557 -1.188 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.049 -6.423 -2.154 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.492 -6.144 -3.164 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.150 -7.751 -2.523 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.919 -5.242 0.279 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.151 -6.338 -1.833 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.100 -4.847 -1.904 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.534 -4.971 -2.754 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.516 -2.906 -0.018 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.099 -3.704 0.703 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.035 -1.877 -1.925 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.241 -3.133 -2.479 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.280 -1.621 -0.222 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.017 -2.689 -2.624 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.595 -0.044 -1.302 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.699 -0.664 -3.460 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.379 0.953 -3.563 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.425 -0.490 -3.717 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.345 0.314 -0.478 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.312 2.565 -2.279 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.667 1.554 -3.859 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.016 2.110 -2.896 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.364 0.388 -2.741 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.944 3.468 -0.342 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.595 4.726 -1.067 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.262 1.710 0.905 0.00 0.00 H+0 HETATM 171 H UNK 0 -11.138 4.001 0.554 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.401 3.289 2.028 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.463 4.419 0.931 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.855 0.966 -1.098 0.00 0.00 H+0 HETATM 175 H UNK 0 -11.613 2.574 -0.941 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.963 1.149 0.372 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.998 2.180 1.448 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.380 0.429 1.949 0.00 0.00 H+0 HETATM 179 H UNK 0 -12.518 0.538 3.246 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.778 -1.155 3.131 0.00 0.00 H+0 HETATM 181 H UNK 0 -14.149 -0.009 1.527 0.00 0.00 H+0 HETATM 182 H UNK 0 -16.122 -1.439 3.877 0.00 0.00 H+0 HETATM 183 H UNK 0 -16.162 -1.026 2.149 0.00 0.00 H+0 HETATM 184 H UNK 0 -15.419 0.191 3.335 0.00 0.00 H+0 HETATM 185 H UNK 0 -14.180 -2.149 0.392 0.00 0.00 H+0 HETATM 186 H UNK 0 -12.890 -2.786 1.436 0.00 0.00 H+0 HETATM 187 H UNK 0 -12.677 -0.540 -0.651 0.00 0.00 H+0 HETATM 188 H UNK 0 -11.073 -3.112 -0.623 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.818 -3.049 -1.134 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.628 -2.050 -2.013 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.511 1.264 -0.481 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.013 2.986 -2.053 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.269 6.053 -1.600 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.120 4.635 -2.403 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.780 5.423 -0.956 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.830 4.960 1.260 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.080 4.045 2.579 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.234 3.313 1.217 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.228 6.128 0.700 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.186 6.878 2.695 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.923 4.390 1.729 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.669 4.117 0.156 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.673 5.852 -0.894 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.914 7.741 0.434 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.074 9.307 0.787 0.00 0.00 H+0 HETATM 206 H UNK 0 2.116 7.934 1.002 0.00 0.00 H+0 HETATM 207 H UNK 0 1.347 8.113 2.636 0.00 0.00 H+0 HETATM 208 H UNK 0 0.121 6.064 2.409 0.00 0.00 H+0 HETATM 209 H UNK 0 2.777 6.280 2.935 0.00 0.00 H+0 HETATM 210 H UNK 0 1.812 4.824 3.239 0.00 0.00 H+0 HETATM 211 H UNK 0 2.457 4.516 0.548 0.00 0.00 H+0 HETATM 212 H UNK 0 5.151 6.473 -0.266 0.00 0.00 H+0 HETATM 213 H UNK 0 4.323 5.017 -0.866 0.00 0.00 H+0 HETATM 214 H UNK 0 3.399 6.556 -0.469 0.00 0.00 H+0 HETATM 215 H UNK 0 2.595 2.977 2.727 0.00 0.00 H+0 HETATM 216 H UNK 0 4.680 2.975 3.932 0.00 0.00 H+0 HETATM 217 H UNK 0 4.115 4.689 3.720 0.00 0.00 H+0 HETATM 218 H UNK 0 5.446 4.106 2.709 0.00 0.00 H+0 HETATM 219 H UNK 0 4.618 3.065 0.461 0.00 0.00 H+0 HETATM 220 H UNK 0 2.700 2.341 -0.331 0.00 0.00 H+0 HETATM 221 H UNK 0 4.359 1.281 2.805 0.00 0.00 H+0 HETATM 222 H UNK 0 5.790 2.039 2.186 0.00 0.00 H+0 HETATM 223 H UNK 0 4.047 -0.312 1.276 0.00 0.00 H+0 HETATM 224 H UNK 0 5.220 -0.581 3.051 0.00 0.00 H+0 HETATM 225 H UNK 0 5.201 -1.232 -0.239 0.00 0.00 H+0 HETATM 226 H UNK 0 5.071 1.604 -1.289 0.00 0.00 H+0 HETATM 227 H UNK 0 5.669 0.119 -2.187 0.00 0.00 H+0 HETATM 228 H UNK 0 4.079 0.173 -1.444 0.00 0.00 H+0 HETATM 229 H UNK 0 14.314 0.200 1.831 0.00 0.00 H+0 HETATM 230 H UNK 0 13.777 -1.460 2.120 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 CONECT 3 2 4 98 102 CONECT 4 3 5 103 104 CONECT 5 4 6 7 105 CONECT 6 5 106 107 108 CONECT 7 5 8 CONECT 8 7 9 98 109 CONECT 9 8 10 110 111 CONECT 10 9 11 112 113 CONECT 11 10 12 13 114 CONECT 12 11 115 116 117 CONECT 13 11 14 15 118 CONECT 14 13 119 CONECT 15 13 16 17 120 CONECT 16 15 121 122 123 CONECT 17 15 18 94 124 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 125 CONECT 22 21 23 126 CONECT 23 22 24 25 CONECT 24 23 127 128 129 CONECT 25 23 26 130 CONECT 26 25 27 131 132 CONECT 27 26 28 29 133 CONECT 28 27 134 CONECT 29 27 30 135 136 CONECT 30 29 31 97 137 CONECT 31 30 32 138 CONECT 32 31 33 139 CONECT 33 32 34 140 141 CONECT 34 33 35 97 142 CONECT 35 34 36 143 144 CONECT 36 35 37 39 145 CONECT 37 36 38 CONECT 38 37 146 147 148 CONECT 39 36 40 41 149 CONECT 40 39 150 151 152 CONECT 41 39 42 43 153 CONECT 42 41 154 CONECT 43 41 44 155 156 CONECT 44 43 45 46 157 CONECT 45 44 158 CONECT 46 44 47 48 159 CONECT 47 46 160 161 162 CONECT 48 46 49 66 163 CONECT 49 48 50 51 164 CONECT 50 49 165 166 167 CONECT 51 49 52 53 168 CONECT 52 51 169 CONECT 53 51 54 55 170 CONECT 54 53 171 172 173 CONECT 55 53 56 174 175 CONECT 56 55 57 176 177 CONECT 57 56 58 65 178 CONECT 58 57 59 179 180 CONECT 59 58 60 62 181 CONECT 60 59 61 CONECT 61 60 182 183 184 CONECT 62 59 63 185 186 CONECT 63 62 64 65 187 CONECT 64 63 188 189 190 CONECT 65 63 57 CONECT 66 48 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 191 CONECT 70 69 71 192 CONECT 71 70 72 73 CONECT 72 71 193 194 195 CONECT 73 71 74 196 CONECT 74 73 75 197 198 CONECT 75 74 76 77 199 CONECT 76 75 200 CONECT 77 75 78 201 202 CONECT 78 77 79 96 203 CONECT 79 78 80 204 CONECT 80 79 81 205 CONECT 81 80 82 206 207 CONECT 82 81 83 96 208 CONECT 83 82 84 209 210 CONECT 84 83 85 87 211 CONECT 85 84 86 CONECT 86 85 212 213 214 CONECT 87 84 88 89 215 CONECT 88 87 216 217 218 CONECT 89 87 90 91 219 CONECT 90 89 220 CONECT 91 89 92 221 222 CONECT 92 91 93 94 223 CONECT 93 92 224 CONECT 94 92 95 17 225 CONECT 95 94 226 227 228 CONECT 96 82 78 CONECT 97 34 30 CONECT 98 8 3 229 230 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 6 CONECT 107 6 CONECT 108 6 CONECT 109 8 CONECT 110 9 CONECT 111 9 CONECT 112 10 CONECT 113 10 CONECT 114 11 CONECT 115 12 CONECT 116 12 CONECT 117 12 CONECT 118 13 CONECT 119 14 CONECT 120 15 CONECT 121 16 CONECT 122 16 CONECT 123 16 CONECT 124 17 CONECT 125 21 CONECT 126 22 CONECT 127 24 CONECT 128 24 CONECT 129 24 CONECT 130 25 CONECT 131 26 CONECT 132 26 CONECT 133 27 CONECT 134 28 CONECT 135 29 CONECT 136 29 CONECT 137 30 CONECT 138 31 CONECT 139 32 CONECT 140 33 CONECT 141 33 CONECT 142 34 CONECT 143 35 CONECT 144 35 CONECT 145 36 CONECT 146 38 CONECT 147 38 CONECT 148 38 CONECT 149 39 CONECT 150 40 CONECT 151 40 CONECT 152 40 CONECT 153 41 CONECT 154 42 CONECT 155 43 CONECT 156 43 CONECT 157 44 CONECT 158 45 CONECT 159 46 CONECT 160 47 CONECT 161 47 CONECT 162 47 CONECT 163 48 CONECT 164 49 CONECT 165 50 CONECT 166 50 CONECT 167 50 CONECT 168 51 CONECT 169 52 CONECT 170 53 CONECT 171 54 CONECT 172 54 CONECT 173 54 CONECT 174 55 CONECT 175 55 CONECT 176 56 CONECT 177 56 CONECT 178 57 CONECT 179 58 CONECT 180 58 CONECT 181 59 CONECT 182 61 CONECT 183 61 CONECT 184 61 CONECT 185 62 CONECT 186 62 CONECT 187 63 CONECT 188 64 CONECT 189 64 CONECT 190 64 CONECT 191 69 CONECT 192 70 CONECT 193 72 CONECT 194 72 CONECT 195 72 CONECT 196 73 CONECT 197 74 CONECT 198 74 CONECT 199 75 CONECT 200 76 CONECT 201 77 CONECT 202 77 CONECT 203 78 CONECT 204 79 CONECT 205 80 CONECT 206 81 CONECT 207 81 CONECT 208 82 CONECT 209 83 CONECT 210 83 CONECT 211 84 CONECT 212 86 CONECT 213 86 CONECT 214 86 CONECT 215 87 CONECT 216 88 CONECT 217 88 CONECT 218 88 CONECT 219 89 CONECT 220 90 CONECT 221 91 CONECT 222 91 CONECT 223 92 CONECT 224 93 CONECT 225 94 CONECT 226 95 CONECT 227 95 CONECT 228 95 CONECT 229 98 CONECT 230 98 MASTER 0 0 0 0 0 0 0 0 230 0 468 0 END SMILES for NP0005797 (Swinholide A)[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H] INCHI for NP0005797 (Swinholide A)InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25-,34-26-,45-23-,46-24-/t47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63-,64-,65+,66+,67+,68+,69-,70-,71+,72+,75-,76-,77+,78+/m0/s1 3D Structure for NP0005797 (Swinholide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C78H132O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1389.8940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1388.93120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,5Z,7Z,11R,12R,13S,15R,16R,17R,19R,23S,25R,27Z,29Z,33R,35S,37R,38R,39R,41R)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,5Z,7Z,11R,12R,13S,15R,16R,17R,19R,23S,25R,27Z,29Z,33R,35S,37R,38R,39R,41R)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)C2OC(=O)C=CC(C)=CC[C@@H](O)C[C@@H]3O[C@H](CC=C3)C[C@@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@@H](C)C(OC(=O)C=CC(C)=CC[C@@H](O)C[C@@H]3O[C@H](CC=C3)C[C@@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@H]2C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@@H](C[C@H](C)O2)OC)C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25-,34-26-,45-23-,46-24-/t47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63-,64-,65+,66+,67+,68+,69-,70-,71+,72+,75-,76-,77?,78?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RJVBVECTCMRNFG-KDDPEASOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028393 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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