Showing NP-Card for Arthripenoid F (NP0018183)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:47:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:27:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018183 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arthripenoid F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arthripenoid F is found in Arthrinium. Based on a literature review very few articles have been published on Arthripenoid F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0018183 (Arthripenoid F)
Mrv1652307042107393D
80 83 0 0 0 0 999 V2000
-7.8896 -1.0944 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0617 0.0271 0.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0155 0.1992 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5198 1.4008 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 0.6622 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3081 -0.3497 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -0.0553 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 -1.1213 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 1.1147 2.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.4428 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8549 1.1131 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 0.5662 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 1.2262 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 1.3008 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.9417 1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 0.6315 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -0.0473 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 -0.6910 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -0.5666 -1.8486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0132 0.2246 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -1.9552 -1.9093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6198 -1.9109 -1.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0376 -1.0938 -0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4184 -0.9062 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -0.5470 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3375 -0.2253 0.6368 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1241 -1.4226 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.1957 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5692 0.8209 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.5615 1.3888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6460 0.6397 1.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9712 -0.2348 1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 0.2468 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0681 1.3463 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 0.1516 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 0.7094 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -0.1083 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -0.7507 -2.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8268 -0.7798 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0675 -1.8056 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8587 -1.7254 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0552 -0.0726 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1366 0.9943 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9205 -0.6994 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1586 2.3501 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6454 1.4396 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4091 1.2031 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7268 1.6350 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -2.0968 3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 -1.1869 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -0.9065 4.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -0.6921 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.2704 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 0.4790 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 2.1358 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 1.7599 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.2268 -3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 1.3003 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.1002 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -2.4722 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -2.5410 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 -1.5301 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -2.9720 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -1.6734 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -1.4508 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7826 -1.8298 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7465 -1.1304 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4129 -2.2013 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8391 1.3025 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0215 -0.0112 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 -0.3818 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8086 0.4408 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 1.5486 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 0.4009 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 1.6997 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.4019 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 1.7051 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 2.2545 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 1.0650 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 1.2606 1.0224 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 6 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
17 37 1 0 0 0 0
37 38 2 0 0 0 0
37 12 1 0 0 0 0
36 16 1 0 0 0 0
35 19 1 0 0 0 0
33 23 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
2 43 1 0 0 0 0
3 44 1 6 0 0 0
4 45 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 1 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
10 52 1 6 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 1 0 0 0
25 65 1 1 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 6 0 0 0
32 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
36 80 1 0 0 0 0
M END
3D MOL for NP0018183 (Arthripenoid F)
RDKit 3D
80 83 0 0 0 0 0 0 0 0999 V2000
-7.8896 -1.0944 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0617 0.0271 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0155 0.1992 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5198 1.4008 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 0.6622 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3081 -0.3497 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -0.0553 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 -1.1213 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 1.1147 2.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.4428 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8549 1.1131 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 0.5662 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 1.2262 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 1.3008 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.9417 1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 0.6315 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -0.0473 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 -0.6910 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -0.5666 -1.8486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0132 0.2246 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -1.9552 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 -1.9109 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 -1.0938 -0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4184 -0.9062 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -0.5470 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3375 -0.2253 0.6368 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1241 -1.4226 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.1957 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5692 0.8209 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.5615 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 0.6397 1.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9712 -0.2348 1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 0.2468 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0681 1.3463 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 0.1516 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 0.7094 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -0.1083 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -0.7507 -2.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8268 -0.7798 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0675 -1.8056 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8587 -1.7254 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0552 -0.0726 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1366 0.9943 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9205 -0.6994 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1586 2.3501 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6454 1.4396 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4091 1.2031 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7268 1.6350 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -2.0968 3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 -1.1869 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -0.9065 4.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -0.6921 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.2704 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 0.4790 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 2.1358 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 1.7599 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.2268 -3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 1.3003 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.1002 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -2.4722 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -2.5410 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 -1.5301 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -2.9720 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -1.6734 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -1.4508 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7826 -1.8298 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7465 -1.1304 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4129 -2.2013 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8391 1.3025 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0215 -0.0112 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 -0.3818 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8086 0.4408 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 1.5486 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 0.4009 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 1.6997 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.4019 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 1.7051 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 2.2545 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 1.0650 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 1.2606 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
5 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 6
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
26 29 1 6
25 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 6
33 35 1 0
35 36 2 0
17 37 1 0
37 38 2 0
37 12 1 0
36 16 1 0
35 19 1 0
33 23 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
2 43 1 0
3 44 1 6
4 45 1 0
4 46 1 0
4 47 1 0
5 48 1 1
8 49 1 0
8 50 1 0
8 51 1 0
10 52 1 6
11 53 1 0
11 54 1 0
11 55 1 0
13 56 1 0
20 57 1 0
20 58 1 0
20 59 1 0
21 60 1 0
21 61 1 0
22 62 1 0
22 63 1 0
23 64 1 1
25 65 1 1
27 66 1 0
27 67 1 0
27 68 1 0
28 69 1 0
28 70 1 0
28 71 1 0
29 72 1 0
30 73 1 0
30 74 1 0
31 75 1 6
32 76 1 0
34 77 1 0
34 78 1 0
34 79 1 0
36 80 1 0
M END
3D SDF for NP0018183 (Arthripenoid F)
Mrv1652307042107393D
80 83 0 0 0 0 999 V2000
-7.8896 -1.0944 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0617 0.0271 0.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0155 0.1992 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5198 1.4008 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 0.6622 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3081 -0.3497 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -0.0553 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 -1.1213 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 1.1147 2.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.4428 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8549 1.1131 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 0.5662 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 1.2262 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 1.3008 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.9417 1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 0.6315 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -0.0473 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 -0.6910 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -0.5666 -1.8486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0132 0.2246 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -1.9552 -1.9093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6198 -1.9109 -1.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0376 -1.0938 -0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4184 -0.9062 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -0.5470 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3375 -0.2253 0.6368 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1241 -1.4226 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.1957 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5692 0.8209 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.5615 1.3888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6460 0.6397 1.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9712 -0.2348 1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 0.2468 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0681 1.3463 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 0.1516 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 0.7094 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -0.1083 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -0.7507 -2.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8268 -0.7798 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0675 -1.8056 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8587 -1.7254 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0552 -0.0726 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1366 0.9943 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9205 -0.6994 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1586 2.3501 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6454 1.4396 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4091 1.2031 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7268 1.6350 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -2.0968 3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 -1.1869 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -0.9065 4.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -0.6921 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.2704 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 0.4790 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 2.1358 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 1.7599 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.2268 -3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 1.3003 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.1002 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -2.4722 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -2.5410 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 -1.5301 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -2.9720 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -1.6734 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -1.4508 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7826 -1.8298 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7465 -1.1304 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4129 -2.2013 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8391 1.3025 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0215 -0.0112 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 -0.3818 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8086 0.4408 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 1.5486 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 0.4009 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 1.6997 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.4019 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 1.7051 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 2.2545 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 1.0650 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 1.2606 1.0224 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 6 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
17 37 1 0 0 0 0
37 38 2 0 0 0 0
37 12 1 0 0 0 0
36 16 1 0 0 0 0
35 19 1 0 0 0 0
33 23 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
2 43 1 0 0 0 0
3 44 1 6 0 0 0
4 45 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 1 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
10 52 1 6 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 1 0 0 0
25 65 1 1 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 6 0 0 0
32 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
36 80 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018183
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C([H])([H])[C@]3(OC4=C(C([H])=C3[C@@]12C([H])([H])[H])C(=O)C([H])=C(C4=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-9-15(2)26(36-17(4)31)16(3)18-12-20(32)19-13-21-29(7,38-27(19)25(18)34)11-10-23-30(21,8)22(33)14-24(37-23)28(5,6)35/h12-13,15-16,22-24,26,33,35H,9-11,14H2,1-8H3/t15-,16+,22+,23-,24-,26-,29-,30+/m1/s1
> <INCHI_KEY>
KSUMRYFWBWPHDJ-DLHADTIKSA-N
> <FORMULA>
C30H42O8
> <MOLECULAR_WEIGHT>
530.658
> <EXACT_MASS>
530.287968312
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
58.55854289840195
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R)-2-[(2R,4S,4aS,10aR,12aR)-4-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,6,9,10a,11,12,12a-decahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate
> <ALOGPS_LOGP>
3.68
> <JCHEM_LOGP>
2.9145405143333325
> <ALOGPS_LOGS>
-5.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.712441545495192
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.090400482487727
> <JCHEM_PKA_STRONGEST_BASIC>
-3.028472103036468
> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001
> <JCHEM_REFRACTIVITY>
143.7748
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-2-[(2R,4S,4aS,10aR,12aR)-4-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,11,12,12a-hexahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018183 (Arthripenoid F)
RDKit 3D
80 83 0 0 0 0 0 0 0 0999 V2000
-7.8896 -1.0944 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0617 0.0271 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0155 0.1992 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5198 1.4008 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 0.6622 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3081 -0.3497 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -0.0553 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 -1.1213 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 1.1147 2.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.4428 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8549 1.1131 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 0.5662 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 1.2262 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 1.3008 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.9417 1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 0.6315 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -0.0473 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 -0.6910 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -0.5666 -1.8486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0132 0.2246 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -1.9552 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 -1.9109 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 -1.0938 -0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4184 -0.9062 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -0.5470 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3375 -0.2253 0.6368 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1241 -1.4226 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.1957 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5692 0.8209 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.5615 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 0.6397 1.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9712 -0.2348 1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 0.2468 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0681 1.3463 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 0.1516 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 0.7094 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -0.1083 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -0.7507 -2.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8268 -0.7798 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0675 -1.8056 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8587 -1.7254 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0552 -0.0726 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1366 0.9943 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9205 -0.6994 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1586 2.3501 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6454 1.4396 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4091 1.2031 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7268 1.6350 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -2.0968 3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 -1.1869 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -0.9065 4.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -0.6921 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.2704 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 0.4790 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 2.1358 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 1.7599 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.2268 -3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 1.3003 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.1002 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -2.4722 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -2.5410 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 -1.5301 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -2.9720 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -1.6734 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -1.4508 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7826 -1.8298 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7465 -1.1304 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4129 -2.2013 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8391 1.3025 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0215 -0.0112 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 -0.3818 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8086 0.4408 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 1.5486 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 0.4009 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 1.6997 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.4019 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 1.7051 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 2.2545 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 1.0650 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 1.2606 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
5 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 6
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
26 29 1 6
25 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 6
33 35 1 0
35 36 2 0
17 37 1 0
37 38 2 0
37 12 1 0
36 16 1 0
35 19 1 0
33 23 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
2 43 1 0
3 44 1 6
4 45 1 0
4 46 1 0
4 47 1 0
5 48 1 1
8 49 1 0
8 50 1 0
8 51 1 0
10 52 1 6
11 53 1 0
11 54 1 0
11 55 1 0
13 56 1 0
20 57 1 0
20 58 1 0
20 59 1 0
21 60 1 0
21 61 1 0
22 62 1 0
22 63 1 0
23 64 1 1
25 65 1 1
27 66 1 0
27 67 1 0
27 68 1 0
28 69 1 0
28 70 1 0
28 71 1 0
29 72 1 0
30 73 1 0
30 74 1 0
31 75 1 6
32 76 1 0
34 77 1 0
34 78 1 0
34 79 1 0
36 80 1 0
M END
PDB for NP0018183 (Arthripenoid F)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 -7.890 -1.094 1.613 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.062 0.027 0.666 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.016 0.199 -0.404 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.520 1.401 -1.277 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.653 0.662 0.167 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.308 -0.350 1.140 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.150 -0.055 2.470 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.780 -1.121 3.448 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.316 1.115 2.876 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.670 0.443 -0.930 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.855 1.113 -2.233 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.237 0.566 -0.555 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.780 1.226 0.474 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.334 1.301 0.785 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.914 1.942 1.780 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.379 0.632 -0.058 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.797 -0.047 -1.100 0.00 0.00 C+0 HETATM 18 O UNK 0 0.130 -0.691 -1.889 0.00 0.00 O+0 HETATM 19 C UNK 0 1.524 -0.567 -1.849 0.00 0.00 C+0 HETATM 20 C UNK 0 2.013 0.225 -3.078 0.00 0.00 C+0 HETATM 21 C UNK 0 2.137 -1.955 -1.909 0.00 0.00 C+0 HETATM 22 C UNK 0 3.620 -1.911 -1.680 0.00 0.00 C+0 HETATM 23 C UNK 0 4.038 -1.094 -0.525 0.00 0.00 C+0 HETATM 24 O UNK 0 5.418 -0.906 -0.508 0.00 0.00 O+0 HETATM 25 C UNK 0 5.860 -0.547 0.760 0.00 0.00 C+0 HETATM 26 C UNK 0 7.338 -0.225 0.637 0.00 0.00 C+0 HETATM 27 C UNK 0 8.124 -1.423 0.161 0.00 0.00 C+0 HETATM 28 C UNK 0 7.923 0.196 1.970 0.00 0.00 C+0 HETATM 29 O UNK 0 7.569 0.821 -0.252 0.00 0.00 O+0 HETATM 30 C UNK 0 5.103 0.562 1.389 0.00 0.00 C+0 HETATM 31 C UNK 0 3.646 0.640 1.102 0.00 0.00 C+0 HETATM 32 O UNK 0 2.971 -0.235 1.950 0.00 0.00 O+0 HETATM 33 C UNK 0 3.408 0.247 -0.364 0.00 0.00 C+0 HETATM 34 C UNK 0 4.068 1.346 -1.164 0.00 0.00 C+0 HETATM 35 C UNK 0 1.941 0.152 -0.626 0.00 0.00 C+0 HETATM 36 C UNK 0 1.062 0.709 0.160 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.237 -0.108 -1.395 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.630 -0.751 -2.387 0.00 0.00 O+0 HETATM 39 H UNK 0 -7.827 -0.780 2.662 0.00 0.00 H+0 HETATM 40 H UNK 0 -7.067 -1.806 1.394 0.00 0.00 H+0 HETATM 41 H UNK 0 -8.859 -1.725 1.604 0.00 0.00 H+0 HETATM 42 H UNK 0 -9.055 -0.073 0.135 0.00 0.00 H+0 HETATM 43 H UNK 0 -8.137 0.994 1.227 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.920 -0.699 -0.991 0.00 0.00 H+0 HETATM 45 H UNK 0 -7.159 2.350 -0.872 0.00 0.00 H+0 HETATM 46 H UNK 0 -8.645 1.440 -1.106 0.00 0.00 H+0 HETATM 47 H UNK 0 -7.409 1.203 -2.328 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.727 1.635 0.610 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.168 -2.097 3.102 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.681 -1.187 3.572 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.211 -0.907 4.447 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.799 -0.692 -1.172 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.811 1.270 -2.684 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.336 0.479 -3.012 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.239 2.136 -2.156 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.473 1.760 1.106 0.00 0.00 H+0 HETATM 57 H UNK 0 2.877 -0.227 -3.558 0.00 0.00 H+0 HETATM 58 H UNK 0 2.040 1.300 -2.888 0.00 0.00 H+0 HETATM 59 H UNK 0 1.172 0.100 -3.835 0.00 0.00 H+0 HETATM 60 H UNK 0 1.887 -2.472 -2.852 0.00 0.00 H+0 HETATM 61 H UNK 0 1.680 -2.541 -1.086 0.00 0.00 H+0 HETATM 62 H UNK 0 4.101 -1.530 -2.608 0.00 0.00 H+0 HETATM 63 H UNK 0 3.958 -2.972 -1.599 0.00 0.00 H+0 HETATM 64 H UNK 0 3.787 -1.673 0.414 0.00 0.00 H+0 HETATM 65 H UNK 0 5.801 -1.451 1.417 0.00 0.00 H+0 HETATM 66 H UNK 0 8.783 -1.830 0.958 0.00 0.00 H+0 HETATM 67 H UNK 0 8.746 -1.130 -0.704 0.00 0.00 H+0 HETATM 68 H UNK 0 7.413 -2.201 -0.216 0.00 0.00 H+0 HETATM 69 H UNK 0 7.839 1.303 2.116 0.00 0.00 H+0 HETATM 70 H UNK 0 9.021 -0.011 1.915 0.00 0.00 H+0 HETATM 71 H UNK 0 7.541 -0.382 2.813 0.00 0.00 H+0 HETATM 72 H UNK 0 7.809 0.441 -1.135 0.00 0.00 H+0 HETATM 73 H UNK 0 5.612 1.549 1.255 0.00 0.00 H+0 HETATM 74 H UNK 0 5.179 0.401 2.514 0.00 0.00 H+0 HETATM 75 H UNK 0 3.330 1.700 1.260 0.00 0.00 H+0 HETATM 76 H UNK 0 3.455 -0.402 2.800 0.00 0.00 H+0 HETATM 77 H UNK 0 5.002 1.705 -0.655 0.00 0.00 H+0 HETATM 78 H UNK 0 3.421 2.255 -1.222 0.00 0.00 H+0 HETATM 79 H UNK 0 4.311 1.065 -2.205 0.00 0.00 H+0 HETATM 80 H UNK 0 1.391 1.261 1.022 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 42 43 CONECT 3 2 4 5 44 CONECT 4 3 45 46 47 CONECT 5 3 6 10 48 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 49 50 51 CONECT 9 7 CONECT 10 5 11 12 52 CONECT 11 10 53 54 55 CONECT 12 10 13 37 CONECT 13 12 14 56 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 36 CONECT 17 16 18 37 CONECT 18 17 19 CONECT 19 18 20 21 35 CONECT 20 19 57 58 59 CONECT 21 19 22 60 61 CONECT 22 21 23 62 63 CONECT 23 22 24 33 64 CONECT 24 23 25 CONECT 25 24 26 30 65 CONECT 26 25 27 28 29 CONECT 27 26 66 67 68 CONECT 28 26 69 70 71 CONECT 29 26 72 CONECT 30 25 31 73 74 CONECT 31 30 32 33 75 CONECT 32 31 76 CONECT 33 31 34 35 23 CONECT 34 33 77 78 79 CONECT 35 33 36 19 CONECT 36 35 16 80 CONECT 37 17 38 12 CONECT 38 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 2 CONECT 44 3 CONECT 45 4 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 8 CONECT 50 8 CONECT 51 8 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 11 CONECT 56 13 CONECT 57 20 CONECT 58 20 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 22 CONECT 63 22 CONECT 64 23 CONECT 65 25 CONECT 66 27 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 31 CONECT 76 32 CONECT 77 34 CONECT 78 34 CONECT 79 34 CONECT 80 36 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0018183 (Arthripenoid F)[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C([H])([H])[C@]3(OC4=C(C([H])=C3[C@@]12C([H])([H])[H])C(=O)C([H])=C(C4=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018183 (Arthripenoid F)InChI=1S/C30H42O8/c1-9-15(2)26(36-17(4)31)16(3)18-12-20(32)19-13-21-29(7,38-27(19)25(18)34)11-10-23-30(21,8)22(33)14-24(37-23)28(5,6)35/h12-13,15-16,22-24,26,33,35H,9-11,14H2,1-8H3/t15-,16+,22+,23-,24-,26-,29-,30+/m1/s1 3D Structure for NP0018183 (Arthripenoid F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H42O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 530.6580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 530.28797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R)-2-[(2R,4S,4aS,10aR,12aR)-4-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,6,9,10a,11,12,12a-decahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R)-2-[(2R,4S,4aS,10aR,12aR)-4-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,11,12,12a-hexahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](C[C@H](O)[C@]4(C)C3=C2)C(C)(C)O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H42O8/c1-9-15(2)26(36-17(4)31)16(3)18-12-20(32)19-13-21-29(7,38-27(19)25(18)34)11-10-23-30(21,8)22(33)14-24(37-23)28(5,6)35/h12-13,15-16,22-24,26,33,35H,9-11,14H2,1-8H3/t15-,16+,22+,23-,24-,26-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KSUMRYFWBWPHDJ-DLHADTIKSA-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 | NPA024407 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139591543 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
