Showing NP-Card for Samholide F (NP0017661)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:20:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:10:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017661 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Samholide F | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Samholide F belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Samholide F is found in Phormidium sp. Based on a literature review very few articles have been published on Samholide F. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017661 (Samholide F)
NP0017661
Mrv2104 05272322423D
280286 0 0 0 0 999 V2000
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122280 1 0 0 0 0
M END
3D SDF for NP0017661 (Samholide F)
NP0017661
Mrv2104 05272322423D
280286 0 0 0 0 999 V2000
-1.9568 4.3067 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2977 8.3120 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 7.0790 -0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3873 7.4605 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4682 6.3653 -0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7180 6.8692 0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 7.8869 -0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9471 9.1745 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8735 9.6675 1.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2060 10.0294 0.4924 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1170 11.3328 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3510 12.4078 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5216 9.0271 -0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
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17.6776 1.7644 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6186 2.8002 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2731 2.4687 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6957 2.5226 3.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7804 3.9378 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2582 3.0453 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6897 -1.2819 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8202 -2.6050 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 -1.5009 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2864 -2.1908 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0329 -4.1583 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 -3.9517 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 -2.4237 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -2.4168 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 -4.5441 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 -5.9582 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 -4.7353 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -5.6897 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 -2.8329 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -2.1433 -4.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 -1.1041 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 -1.3655 -4.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -4.1226 -3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 -5.3570 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 -4.6663 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 -6.2967 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -7.3043 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 -7.7827 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 -7.7153 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 -7.4304 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 -5.5186 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 -4.7822 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -6.7905 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8219 -8.7508 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4434 -9.2053 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -10.2401 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4437 -11.2512 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 -13.8288 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 -13.1134 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 -12.1781 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 -11.5265 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1070 -13.8483 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 -13.4967 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6962 -13.6914 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0171 -9.2520 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2526 -9.2105 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5589 -10.4582 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1324 -11.4995 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8963 -11.6189 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3372 -12.1731 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 -4.5805 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 -5.9339 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 -5.8103 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 -1.9835 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 -2.7560 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 -1.8295 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 -4.5615 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4445 -2.8664 3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2243 1.0766 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5742 2.1804 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8086 0.8083 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3711 0.9352 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9416 -0.5516 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3290 0.3682 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1904 -1.2154 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9574 0.8709 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6556 2.1221 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9635 2.4620 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4897 0.8136 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3278 2.5378 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3538 3.3838 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5429 3.7252 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1943 4.6697 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6309 3.0314 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7422 2.4656 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9208 1.2512 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6330 1.6362 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7308 -1.3438 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9704 -0.6126 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2591 -0.6215 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4275 2.9277 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8787 2.9597 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4477 4.3526 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6028 5.4973 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2135 6.4572 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0814 5.5365 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 1.4805 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7724 2.7652 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1131 0.8060 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7640 1.2665 3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 2.4726 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 2.7027 3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6671 4.4846 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 4.9663 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 5.0519 3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0912 6.7988 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 6.9693 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 7.4164 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
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28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
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55 57 1 0 0 0 0
57 58 1 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
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
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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
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80 81 1 0 0 0 0
81 82 1 0 0 0 0
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84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
69 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
108111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
97115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
119121 1 0 0 0 0
121122 1 0 0 0 0
67123 1 0 0 0 0
9124 1 0 0 0 0
121 3 1 0 0 0 0
124 5 1 0 0 0 0
22 13 1 0 0 0 0
50 42 1 0 0 0 0
123 63 1 0 0 0 0
80 71 1 0 0 0 0
114106 1 0 0 0 0
1125 1 0 0 0 0
1126 1 0 0 0 0
1127 1 0 0 0 0
3128 1 6 0 0 0
4129 1 0 0 0 0
4130 1 0 0 0 0
5131 1 1 0 0 0
6132 1 0 0 0 0
6133 1 0 0 0 0
7134 1 0 0 0 0
8135 1 0 0 0 0
9136 1 6 0 0 0
10137 1 0 0 0 0
10138 1 0 0 0 0
11139 1 6 0 0 0
13140 1 6 0 0 0
15141 1 0 0 0 0
15142 1 0 0 0 0
16143 1 1 0 0 0
18144 1 0 0 0 0
18145 1 0 0 0 0
18146 1 0 0 0 0
19147 1 6 0 0 0
21148 1 0 0 0 0
21149 1 0 0 0 0
21150 1 0 0 0 0
22151 1 1 0 0 0
23152 1 0 0 0 0
24153 1 0 0 0 0
24154 1 0 0 0 0
25155 1 0 0 0 0
27156 1 0 0 0 0
27157 1 0 0 0 0
27158 1 0 0 0 0
28159 1 0 0 0 0
29160 1 0 0 0 0
33161 1 1 0 0 0
34162 1 6 0 0 0
35163 1 0 0 0 0
35164 1 0 0 0 0
35165 1 0 0 0 0
36166 1 6 0 0 0
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38168 1 1 0 0 0
39169 1 0 0 0 0
39170 1 0 0 0 0
39171 1 0 0 0 0
40172 1 0 0 0 0
40173 1 0 0 0 0
41174 1 0 0 0 0
41175 1 0 0 0 0
42176 1 1 0 0 0
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43178 1 0 0 0 0
44179 1 6 0 0 0
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47184 1 0 0 0 0
48185 1 6 0 0 0
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49187 1 0 0 0 0
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51189 1 0 0 0 0
51190 1 0 0 0 0
52191 1 1 0 0 0
53192 1 0 0 0 0
54193 1 0 0 0 0
54194 1 0 0 0 0
55195 1 6 0 0 0
56196 1 0 0 0 0
57197 1 1 0 0 0
58198 1 0 0 0 0
58199 1 0 0 0 0
58200 1 0 0 0 0
59201 1 1 0 0 0
61202 1 0 0 0 0
61203 1 0 0 0 0
61204 1 0 0 0 0
62205 1 0 0 0 0
62206 1 0 0 0 0
63207 1 1 0 0 0
64208 1 0 0 0 0
64209 1 0 0 0 0
65210 1 0 0 0 0
66211 1 0 0 0 0
67212 1 6 0 0 0
68213 1 0 0 0 0
68214 1 0 0 0 0
69215 1 6 0 0 0
71216 1 6 0 0 0
73217 1 0 0 0 0
73218 1 0 0 0 0
74219 1 1 0 0 0
76220 1 0 0 0 0
76221 1 0 0 0 0
76222 1 0 0 0 0
77223 1 6 0 0 0
79224 1 0 0 0 0
79225 1 0 0 0 0
79226 1 0 0 0 0
80227 1 1 0 0 0
84228 1 6 0 0 0
85229 1 0 0 0 0
86230 1 0 0 0 0
86231 1 0 0 0 0
87232 1 0 0 0 0
88233 1 0 0 0 0
88234 1 0 0 0 0
89235 1 0 0 0 0
91236 1 0 0 0 0
91237 1 0 0 0 0
91238 1 0 0 0 0
92239 1 0 0 0 0
93240 1 0 0 0 0
97241 1 1 0 0 0
98242 1 6 0 0 0
99243 1 0 0 0 0
99244 1 0 0 0 0
99245 1 0 0 0 0
100246 1 6 0 0 0
101247 1 0 0 0 0
102248 1 1 0 0 0
103249 1 0 0 0 0
103250 1 0 0 0 0
103251 1 0 0 0 0
104252 1 0 0 0 0
104253 1 0 0 0 0
105254 1 0 0 0 0
105255 1 0 0 0 0
106256 1 6 0 0 0
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107258 1 0 0 0 0
108259 1 1 0 0 0
110260 1 0 0 0 0
110261 1 0 0 0 0
110262 1 0 0 0 0
111263 1 0 0 0 0
111264 1 0 0 0 0
112265 1 1 0 0 0
113266 1 0 0 0 0
113267 1 0 0 0 0
113268 1 0 0 0 0
115269 1 0 0 0 0
115270 1 0 0 0 0
116271 1 1 0 0 0
117272 1 0 0 0 0
118273 1 0 0 0 0
118274 1 0 0 0 0
119275 1 1 0 0 0
120276 1 0 0 0 0
121277 1 1 0 0 0
122278 1 0 0 0 0
122279 1 0 0 0 0
122280 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017661
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])C(=O)O[C@]1([H])[C@@]([H])(O[C@@]2([H])C([H])([H])\C([H])=C(\C(\[H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])O[H])C([H])([H])\C([H])=C(\C(\[H])=C([H])\C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C2([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@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([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@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3/b35-27+,36-28-,52-25+,53-26+/t54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-,86-,87-,88+,89+,90-,92+,93+/s2
> <INCHI_KEY>
PJILNYZHCHGJIN-AVLCAFRMNA-N
> <FORMULA>
C93H156O31
> <MOLECULAR_WEIGHT>
1770.24
> <EXACT_MASS>
1769.063058243
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
280
> <JCHEM_AVERAGE_POLARIZABILITY>
201.23514167558398
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5S)-4,5-dimethoxy-2-{[(1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-{[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-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-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}oxan-3-yl (2R)-2,3-dihydroxypropanoate
> <JCHEM_LOGP>
5.356846858666671
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.49450359423779
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.800252029888028
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7588323310563423
> <JCHEM_POLAR_SURFACE_AREA>
408.6500000000001
> <JCHEM_REFRACTIVITY>
465.8800999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S)-4,5-dimethoxy-2-{[(1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-{[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-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-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}oxan-3-yl (2R)-2,3-dihydroxypropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0017661 (Samholide F)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0017661 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -1.957 4.307 -0.559 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.589 5.267 0.287 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.317 5.057 1.676 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.158 5.936 2.221 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.467 6.957 1.304 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.410 8.033 0.744 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.820 8.752 -0.432 0.00 0.00 C+0 HETATM 8 C UNK 0 0.298 8.312 -1.022 0.00 0.00 C+0 HETATM 9 C UNK 0 1.044 7.079 -0.580 0.00 0.00 C+0 HETATM 10 C UNK 0 2.387 7.460 0.059 0.00 0.00 C+0 HETATM 11 C UNK 0 3.468 6.365 -0.012 0.00 0.00 C+0 HETATM 12 O UNK 0 4.718 6.869 0.505 0.00 0.00 O+0 HETATM 13 C UNK 0 5.314 7.887 -0.304 0.00 0.00 C+0 HETATM 14 O UNK 0 4.947 9.175 0.208 0.00 0.00 O+0 HETATM 15 C UNK 0 5.874 9.668 1.174 0.00 0.00 C+0 HETATM 16 C UNK 0 7.206 10.029 0.492 0.00 0.00 C+0 HETATM 17 O UNK 0 7.117 11.333 -0.122 0.00 0.00 O+0 HETATM 18 C UNK 0 7.351 12.408 0.783 0.00 0.00 C+0 HETATM 19 C UNK 0 7.522 9.027 -0.641 0.00 0.00 C+0 HETATM 20 O UNK 0 8.938 8.774 -0.759 0.00 0.00 O+0 HETATM 21 C UNK 0 9.661 9.885 -1.276 0.00 0.00 C+0 HETATM 22 C UNK 0 6.845 7.678 -0.369 0.00 0.00 C+0 HETATM 23 O UNK 0 7.173 6.748 -1.418 0.00 0.00 O+0 HETATM 24 C UNK 0 3.108 5.108 0.808 0.00 0.00 C+0 HETATM 25 C UNK 0 4.153 4.022 0.658 0.00 0.00 C+0 HETATM 26 C UNK 0 4.960 3.486 1.598 0.00 0.00 C+0 HETATM 27 C UNK 0 4.936 3.881 3.055 0.00 0.00 C+0 HETATM 28 C UNK 0 5.918 2.451 1.194 0.00 0.00 C+0 HETATM 29 C UNK 0 6.865 1.897 1.972 0.00 0.00 C+0 HETATM 30 C UNK 0 7.816 0.853 1.543 0.00 0.00 C+0 HETATM 31 O UNK 0 8.726 0.474 2.267 0.00 0.00 O+0 HETATM 32 O UNK 0 7.529 0.371 0.313 0.00 0.00 O+0 HETATM 33 C UNK 0 8.292 -0.766 -0.138 0.00 0.00 C+0 HETATM 34 C UNK 0 9.374 -0.367 -1.182 0.00 0.00 C+0 HETATM 35 C UNK 0 8.890 0.760 -2.107 0.00 0.00 C+0 HETATM 36 C UNK 0 10.747 0.014 -0.547 0.00 0.00 C+0 HETATM 37 O UNK 0 10.599 1.165 0.282 0.00 0.00 O+0 HETATM 38 C UNK 0 11.449 -1.130 0.242 0.00 0.00 C+0 HETATM 39 C UNK 0 11.647 -2.387 -0.615 0.00 0.00 C+0 HETATM 40 C UNK 0 12.779 -0.699 0.905 0.00 0.00 C+0 HETATM 41 C UNK 0 13.915 -0.320 -0.053 0.00 0.00 C+0 HETATM 42 C UNK 0 15.250 -0.171 0.697 0.00 0.00 C+0 HETATM 43 C UNK 0 16.397 0.172 -0.264 0.00 0.00 C+0 HETATM 44 C UNK 0 17.610 0.682 0.515 0.00 0.00 C+0 HETATM 45 O UNK 0 18.146 -0.334 1.374 0.00 0.00 O+0 HETATM 46 C UNK 0 18.899 -1.330 0.697 0.00 0.00 C+0 HETATM 47 C UNK 0 17.217 1.877 1.398 0.00 0.00 C+0 HETATM 48 C UNK 0 15.701 2.033 1.534 0.00 0.00 C+0 HETATM 49 C UNK 0 15.345 2.943 2.702 0.00 0.00 C+0 HETATM 50 O UNK 0 15.097 0.766 1.766 0.00 0.00 O+0 HETATM 51 C UNK 0 7.271 -1.765 -0.722 0.00 0.00 C+0 HETATM 52 C UNK 0 6.303 -2.307 0.347 0.00 0.00 C+0 HETATM 53 O UNK 0 7.055 -2.899 1.413 0.00 0.00 O+0 HETATM 54 C UNK 0 5.400 -3.423 -0.195 0.00 0.00 C+0 HETATM 55 C UNK 0 4.264 -2.943 -1.111 0.00 0.00 C+0 HETATM 56 O UNK 0 3.474 -1.998 -0.386 0.00 0.00 O+0 HETATM 57 C UNK 0 3.346 -4.110 -1.582 0.00 0.00 C+0 HETATM 58 C UNK 0 4.161 -5.178 -2.328 0.00 0.00 C+0 HETATM 59 C UNK 0 2.157 -3.586 -2.437 0.00 0.00 C+0 HETATM 60 O UNK 0 2.729 -2.964 -3.604 0.00 0.00 O+0 HETATM 61 C UNK 0 1.991 -1.838 -4.064 0.00 0.00 C+0 HETATM 62 C UNK 0 1.123 -4.639 -2.907 0.00 0.00 C+0 HETATM 63 C UNK 0 0.332 -5.380 -1.816 0.00 0.00 C+0 HETATM 64 C UNK 0 1.083 -6.587 -1.229 0.00 0.00 C+0 HETATM 65 C UNK 0 0.211 -7.270 -0.228 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.115 -7.238 -0.397 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.778 -6.610 -1.594 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.995 -5.741 -1.224 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.327 -6.427 -1.608 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.638 -7.509 -0.711 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.644 -8.822 -1.293 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.369 -9.438 -1.109 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.208 -9.980 0.205 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.111 -11.202 0.413 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.385 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-7.155 -1.094 2.309 0.00 0.00 C+0 HETATM 95 O UNK 0 -7.209 -0.449 3.352 0.00 0.00 O+0 HETATM 96 O UNK 0 -7.257 -0.575 1.061 0.00 0.00 O+0 HETATM 97 C UNK 0 -7.628 0.827 1.010 0.00 0.00 C+0 HETATM 98 C UNK 0 -8.512 1.096 -0.249 0.00 0.00 C+0 HETATM 99 C UNK 0 -7.862 0.536 -1.528 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.964 0.544 -0.156 0.00 0.00 C+0 HETATM 101 O UNK 0 -10.001 -0.736 0.480 0.00 0.00 O+0 HETATM 102 C UNK 0 -11.035 1.454 0.517 0.00 0.00 C+0 HETATM 103 C UNK 0 -10.763 1.728 1.997 0.00 0.00 C+0 HETATM 104 C UNK 0 -11.251 2.761 -0.275 0.00 0.00 C+0 HETATM 105 C UNK 0 -12.441 3.648 0.131 0.00 0.00 C+0 HETATM 106 C UNK 0 -13.796 3.286 -0.508 0.00 0.00 C+0 HETATM 107 C UNK 0 -14.533 2.152 0.205 0.00 0.00 C+0 HETATM 108 C UNK 0 -15.873 1.845 -0.481 0.00 0.00 C+0 HETATM 109 O UNK 0 -15.747 0.705 -1.342 0.00 0.00 O+0 HETATM 110 C UNK 0 -15.935 -0.530 -0.660 0.00 0.00 C+0 HETATM 111 C UNK 0 -16.348 3.011 -1.343 0.00 0.00 C+0 HETATM 112 C UNK 0 -15.993 4.323 -0.657 0.00 0.00 C+0 HETATM 113 C UNK 0 -16.510 5.519 -1.445 0.00 0.00 C+0 HETATM 114 O UNK 0 -14.584 4.488 -0.480 0.00 0.00 O+0 HETATM 115 C UNK 0 -6.388 1.755 0.990 0.00 0.00 C+0 HETATM 116 C UNK 0 -5.553 1.794 2.275 0.00 0.00 C+0 HETATM 117 O UNK 0 -6.373 2.116 3.398 0.00 0.00 O+0 HETATM 118 C UNK 0 -4.378 2.791 2.228 0.00 0.00 C+0 HETATM 119 C UNK 0 -4.770 4.266 2.026 0.00 0.00 C+0 HETATM 120 O UNK 0 -5.115 4.471 0.656 0.00 0.00 O+0 HETATM 121 C UNK 0 -3.644 5.252 2.474 0.00 0.00 C+0 HETATM 122 C UNK 0 -4.186 6.689 2.383 0.00 0.00 C+0 HETATM 123 O UNK 0 -0.881 -5.857 -2.439 0.00 0.00 O+0 HETATM 124 O UNK 0 0.245 6.255 0.278 0.00 0.00 O+0 HETATM 125 H UNK 0 -0.911 4.136 -0.280 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.002 4.679 -1.586 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.510 3.364 -0.508 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.016 4.014 1.827 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.468 6.440 3.145 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.381 5.233 2.553 0.00 0.00 H+0 HETATM 131 H UNK 0 0.284 7.462 1.926 0.00 0.00 H+0 HETATM 132 H 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H+0 HETATM 227 H UNK 0 -6.017 -9.252 0.331 0.00 0.00 H+0 HETATM 228 H UNK 0 -9.253 -9.210 -2.681 0.00 0.00 H+0 HETATM 229 H UNK 0 -10.559 -10.458 -0.505 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.132 -11.499 -2.833 0.00 0.00 H+0 HETATM 231 H UNK 0 -9.896 -11.619 -3.006 0.00 0.00 H+0 HETATM 232 H UNK 0 -8.337 -12.173 -0.706 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.286 -4.580 -2.253 0.00 0.00 H+0 HETATM 234 H UNK 0 -6.372 -5.934 -2.046 0.00 0.00 H+0 HETATM 235 H UNK 0 -6.354 -5.810 0.365 0.00 0.00 H+0 HETATM 236 H UNK 0 -6.358 -1.984 -0.925 0.00 0.00 H+0 HETATM 237 H UNK 0 -4.792 -2.756 -1.181 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.038 -1.829 0.274 0.00 0.00 H+0 HETATM 239 H UNK 0 -6.830 -4.561 2.085 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.444 -2.866 3.358 0.00 0.00 H+0 HETATM 241 H UNK 0 -8.224 1.077 1.886 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.574 2.180 -0.398 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.809 0.808 -1.614 0.00 0.00 H+0 HETATM 244 H UNK 0 -8.371 0.935 -2.410 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.942 -0.552 -1.572 0.00 0.00 H+0 HETATM 246 H UNK 0 -10.329 0.368 -1.176 0.00 0.00 H+0 HETATM 247 H UNK 0 -9.190 -1.215 0.241 0.00 0.00 H+0 HETATM 248 H UNK 0 -11.957 0.871 0.492 0.00 0.00 H+0 HETATM 249 H UNK 0 -11.656 2.122 2.492 0.00 0.00 H+0 HETATM 250 H UNK 0 -9.963 2.462 2.133 0.00 0.00 H+0 HETATM 251 H UNK 0 -10.490 0.814 2.533 0.00 0.00 H+0 HETATM 252 H UNK 0 -11.328 2.538 -1.348 0.00 0.00 H+0 HETATM 253 H UNK 0 -10.354 3.384 -0.161 0.00 0.00 H+0 HETATM 254 H UNK 0 -12.543 3.725 1.218 0.00 0.00 H+0 HETATM 255 H UNK 0 -12.194 4.670 -0.194 0.00 0.00 H+0 HETATM 256 H UNK 0 -13.631 3.031 -1.562 0.00 0.00 H+0 HETATM 257 H UNK 0 -14.742 2.466 1.238 0.00 0.00 H+0 HETATM 258 H UNK 0 -13.921 1.251 0.250 0.00 0.00 H+0 HETATM 259 H UNK 0 -16.633 1.636 0.283 0.00 0.00 H+0 HETATM 260 H UNK 0 -15.731 -1.344 -1.359 0.00 0.00 H+0 HETATM 261 H UNK 0 -16.970 -0.613 -0.324 0.00 0.00 H+0 HETATM 262 H UNK 0 -15.259 -0.622 0.192 0.00 0.00 H+0 HETATM 263 H UNK 0 -17.427 2.928 -1.514 0.00 0.00 H+0 HETATM 264 H UNK 0 -15.879 2.960 -2.333 0.00 0.00 H+0 HETATM 265 H UNK 0 -16.448 4.353 0.342 0.00 0.00 H+0 HETATM 266 H UNK 0 -17.603 5.497 -1.528 0.00 0.00 H+0 HETATM 267 H UNK 0 -16.213 6.457 -0.960 0.00 0.00 H+0 HETATM 268 H UNK 0 -16.081 5.537 -2.455 0.00 0.00 H+0 HETATM 269 H UNK 0 -5.723 1.480 0.164 0.00 0.00 H+0 HETATM 270 H UNK 0 -6.772 2.765 0.802 0.00 0.00 H+0 HETATM 271 H UNK 0 -5.113 0.806 2.453 0.00 0.00 H+0 HETATM 272 H UNK 0 -6.764 1.266 3.700 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.701 2.473 1.427 0.00 0.00 H+0 HETATM 274 H UNK 0 -3.844 2.703 3.181 0.00 0.00 H+0 HETATM 275 H UNK 0 -5.667 4.485 2.616 0.00 0.00 H+0 HETATM 276 H UNK 0 -4.378 4.966 0.234 0.00 0.00 H+0 HETATM 277 H UNK 0 -3.430 5.052 3.533 0.00 0.00 H+0 HETATM 278 H UNK 0 -5.091 6.799 2.990 0.00 0.00 H+0 HETATM 279 H UNK 0 -4.441 6.969 1.356 0.00 0.00 H+0 HETATM 280 H UNK 0 -3.463 7.416 2.764 0.00 0.00 H+0 CONECT 1 2 125 126 127 CONECT 2 1 3 CONECT 3 2 4 121 128 CONECT 4 3 5 129 130 CONECT 5 4 6 124 131 CONECT 6 5 7 132 133 CONECT 7 6 8 134 CONECT 8 7 9 135 CONECT 9 8 10 124 136 CONECT 10 9 11 137 138 CONECT 11 10 12 24 139 CONECT 12 11 13 CONECT 13 12 14 22 140 CONECT 14 13 15 CONECT 15 14 16 141 142 CONECT 16 15 17 19 143 CONECT 17 16 18 CONECT 18 17 144 145 146 CONECT 19 16 20 22 147 CONECT 20 19 21 CONECT 21 20 148 149 150 CONECT 22 19 23 13 151 CONECT 23 22 152 CONECT 24 11 25 153 154 CONECT 25 24 26 155 CONECT 26 25 27 28 CONECT 27 26 156 157 158 CONECT 28 26 29 159 CONECT 29 28 30 160 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 51 161 CONECT 34 33 35 36 162 CONECT 35 34 163 164 165 CONECT 36 34 37 38 166 CONECT 37 36 167 CONECT 38 36 39 40 168 CONECT 39 38 169 170 171 CONECT 40 38 41 172 173 CONECT 41 40 42 174 175 CONECT 42 41 43 50 176 CONECT 43 42 44 177 178 CONECT 44 43 45 47 179 CONECT 45 44 46 CONECT 46 45 180 181 182 CONECT 47 44 48 183 184 CONECT 48 47 49 50 185 CONECT 49 48 186 187 188 CONECT 50 48 42 CONECT 51 33 52 189 190 CONECT 52 51 53 54 191 CONECT 53 52 192 CONECT 54 52 55 193 194 CONECT 55 54 56 57 195 CONECT 56 55 196 CONECT 57 55 58 59 197 CONECT 58 57 198 199 200 CONECT 59 57 60 62 201 CONECT 60 59 61 CONECT 61 60 202 203 204 CONECT 62 59 63 205 206 CONECT 63 62 64 123 207 CONECT 64 63 65 208 209 CONECT 65 64 66 210 CONECT 66 65 67 211 CONECT 67 66 68 123 212 CONECT 68 67 69 213 214 CONECT 69 68 70 88 215 CONECT 70 69 71 CONECT 71 70 72 80 216 CONECT 72 71 73 CONECT 73 72 74 217 218 CONECT 74 73 75 77 219 CONECT 75 74 76 CONECT 76 75 220 221 222 CONECT 77 74 78 80 223 CONECT 78 77 79 CONECT 79 78 224 225 226 CONECT 80 77 81 71 227 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 86 228 CONECT 85 84 229 CONECT 86 84 87 230 231 CONECT 87 86 232 CONECT 88 69 89 233 234 CONECT 89 88 90 235 CONECT 90 89 91 92 CONECT 91 90 236 237 238 CONECT 92 90 93 239 CONECT 93 92 94 240 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 CONECT 97 96 98 115 241 CONECT 98 97 99 100 242 CONECT 99 98 243 244 245 CONECT 100 98 101 102 246 CONECT 101 100 247 CONECT 102 100 103 104 248 CONECT 103 102 249 250 251 CONECT 104 102 105 252 253 CONECT 105 104 106 254 255 CONECT 106 105 107 114 256 CONECT 107 106 108 257 258 CONECT 108 107 109 111 259 CONECT 109 108 110 CONECT 110 109 260 261 262 CONECT 111 108 112 263 264 CONECT 112 111 113 114 265 CONECT 113 112 266 267 268 CONECT 114 112 106 CONECT 115 97 116 269 270 CONECT 116 115 117 118 271 CONECT 117 116 272 CONECT 118 116 119 273 274 CONECT 119 118 120 121 275 CONECT 120 119 276 CONECT 121 119 122 3 277 CONECT 122 121 278 279 280 CONECT 123 67 63 CONECT 124 9 5 CONECT 125 1 CONECT 126 1 CONECT 127 1 CONECT 128 3 CONECT 129 4 CONECT 130 4 CONECT 131 5 CONECT 132 6 CONECT 133 6 CONECT 134 7 CONECT 135 8 CONECT 136 9 CONECT 137 10 CONECT 138 10 CONECT 139 11 CONECT 140 13 CONECT 141 15 CONECT 142 15 CONECT 143 16 CONECT 144 18 CONECT 145 18 CONECT 146 18 CONECT 147 19 CONECT 148 21 CONECT 149 21 CONECT 150 21 CONECT 151 22 CONECT 152 23 CONECT 153 24 CONECT 154 24 CONECT 155 25 CONECT 156 27 CONECT 157 27 CONECT 158 27 CONECT 159 28 CONECT 160 29 CONECT 161 33 CONECT 162 34 CONECT 163 35 CONECT 164 35 CONECT 165 35 CONECT 166 36 CONECT 167 37 CONECT 168 38 CONECT 169 39 CONECT 170 39 CONECT 171 39 CONECT 172 40 CONECT 173 40 CONECT 174 41 CONECT 175 41 CONECT 176 42 CONECT 177 43 CONECT 178 43 CONECT 179 44 CONECT 180 46 CONECT 181 46 CONECT 182 46 CONECT 183 47 CONECT 184 47 CONECT 185 48 CONECT 186 49 CONECT 187 49 CONECT 188 49 CONECT 189 51 CONECT 190 51 CONECT 191 52 CONECT 192 53 CONECT 193 54 CONECT 194 54 CONECT 195 55 CONECT 196 56 CONECT 197 57 CONECT 198 58 CONECT 199 58 CONECT 200 58 CONECT 201 59 CONECT 202 61 CONECT 203 61 CONECT 204 61 CONECT 205 62 CONECT 206 62 CONECT 207 63 CONECT 208 64 CONECT 209 64 CONECT 210 65 CONECT 211 66 CONECT 212 67 CONECT 213 68 CONECT 214 68 CONECT 215 69 CONECT 216 71 CONECT 217 73 CONECT 218 73 CONECT 219 74 CONECT 220 76 CONECT 221 76 CONECT 222 76 CONECT 223 77 CONECT 224 79 CONECT 225 79 CONECT 226 79 CONECT 227 80 CONECT 228 84 CONECT 229 85 CONECT 230 86 CONECT 231 86 CONECT 232 87 CONECT 233 88 CONECT 234 88 CONECT 235 89 CONECT 236 91 CONECT 237 91 CONECT 238 91 CONECT 239 92 CONECT 240 93 CONECT 241 97 CONECT 242 98 CONECT 243 99 CONECT 244 99 CONECT 245 99 CONECT 246 100 CONECT 247 101 CONECT 248 102 CONECT 249 103 CONECT 250 103 CONECT 251 103 CONECT 252 104 CONECT 253 104 CONECT 254 105 CONECT 255 105 CONECT 256 106 CONECT 257 107 CONECT 258 107 CONECT 259 108 CONECT 260 110 CONECT 261 110 CONECT 262 110 CONECT 263 111 CONECT 264 111 CONECT 265 112 CONECT 266 113 CONECT 267 113 CONECT 268 113 CONECT 269 115 CONECT 270 115 CONECT 271 116 CONECT 272 117 CONECT 273 118 CONECT 274 118 CONECT 275 119 CONECT 276 120 CONECT 277 121 CONECT 278 122 CONECT 279 122 CONECT 280 122 MASTER 0 0 0 0 0 0 0 0 280 0 572 0 END SMILES for NP0017661 (Samholide F)[H]OC([H])([H])[C@@]([H])(O[H])C(=O)O[C@]1([H])[C@@]([H])(O[C@@]2([H])C([H])([H])\C([H])=C(\C(\[H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])O[H])C([H])([H])\C([H])=C(\C(\[H])=C([H])\C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C2([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@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([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@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H] INCHI for NP0017661 (Samholide F)InChI=1/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3/b35-27+,36-28-,52-25+,53-26+/t54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-,86-,87-,88+,89+,90-,92+,93+/s2 3D Structure for NP0017661 (Samholide F) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C93H156O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1770.2400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1769.06306 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5S)-4,5-dimethoxy-2-{[(1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-{[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-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-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}oxan-3-yl (2R)-2,3-dihydroxypropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5S)-4,5-dimethoxy-2-{[(1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-{[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-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-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}oxan-3-yl (2R)-2,3-dihydroxypropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]([H])(O[H])C(=O)O[C@]1([H])[C@@]([H])(O[C@@]2([H])C([H])([H])\C([H])=C(\C(\[H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])O[H])C([H])([H])\C([H])=C(\C(\[H])=C([H])\C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C2([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@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([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@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3/b35-27+,36-28-,52-25+,53-26+/t54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-,86-,87-,88+,89+,90-,92+,93+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PJILNYZHCHGJIN-AVLCAFRMNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty alcohol esters | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Fatty alcohol esters | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024287 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
