Showing NP-Card for assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A (NP0036058)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:20:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A is found in Maytenus mekongensis. assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A was first documented in 2011 (Lhinhatrakool, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A)
Mrv1652306202121203D
111116 0 0 0 0 999 V2000
-3.5371 4.6389 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 4.3776 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 5.2507 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 3.0345 -0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 2.6875 -0.1791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1834 1.1520 -0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2830 0.5864 1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4916 1.4085 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 0.7718 3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 1.7431 4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -0.4269 3.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 0.4122 1.8660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4020 1.6819 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 2.3252 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 3.6011 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 1.9532 4.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 -0.5223 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0396 -1.8760 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7394 -0.0328 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 1.9943 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 0.3082 -4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 1.6878 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 0.2795 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 0.1254 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 3.9163 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 3.0013 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 3.6242 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 78 1 0 0 0 0
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10 69 1 0 0 0 0
10 70 1 0 0 0 0
10 71 1 0 0 0 0
M END
3D MOL for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-3.5371 4.6389 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 4.3776 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 5.2507 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 3.0345 -0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 2.6875 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 1.1520 -0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2830 0.5864 1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4916 1.4085 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 0.7718 3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 1.7431 4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -0.4269 3.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 0.4122 1.8660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4020 1.6819 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 2.3252 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 3.6011 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 1.9532 4.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 -0.5223 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0545 -4.8864 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -4.1778 1.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3679 -5.4242 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3619 -6.5273 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0622 -4.1744 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1627 -3.7675 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -2.4079 -3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
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25 23 1 0
29 28 1 0
31 32 2 0
38 39 1 0
39 49 1 0
49 50 1 0
50 55 1 0
55 6 1 0
50 51 1 0
35 49 1 0
39 40 1 0
56 55 1 0
35 37 1 0
35 34 1 0
43 44 2 0
35 36 1 1
31 33 1 0
60 62 1 6
26 25 2 0
51 52 1 0
33 34 1 0
52 53 1 0
44 45 1 0
52 54 2 0
23 21 1 0
13 14 1 0
25 30 1 0
14 15 1 0
19 18 1 0
14 16 2 0
45 46 2 0
56 57 1 0
19 20 2 0
57 58 1 0
30 29 2 0
57 59 2 0
7 8 1 0
46 47 1 0
6 5 1 1
28 27 2 0
5 4 1 0
47 48 2 0
4 2 1 0
48 43 1 0
2 3 2 0
41 40 1 0
2 1 1 0
23 24 1 0
41 42 2 0
21 22 1 0
9 11 2 0
21 19 1 0
17 60 1 0
9 10 1 0
29 87 1 0
27 86 1 0
26 85 1 0
44 94 1 0
45 95 1 0
46 96 1 0
47 97 1 0
48 98 1 0
23 81 1 6
34 88 1 0
34 89 1 0
21 77 1 1
61108 1 0
61109 1 0
61110 1 0
17 76 1 1
12 72 1 1
7 68 1 6
50100 1 6
49 99 1 6
39 93 1 6
55104 1 1
36 90 1 0
36 91 1 0
36 92 1 0
62111 1 0
53101 1 0
53102 1 0
53103 1 0
15 73 1 0
15 74 1 0
15 75 1 0
58105 1 0
58106 1 0
58107 1 0
5 66 1 0
5 67 1 0
1 63 1 0
1 64 1 0
1 65 1 0
24 82 1 0
24 83 1 0
24 84 1 0
22 78 1 0
22 79 1 0
22 80 1 0
10 69 1 0
10 70 1 0
10 71 1 0
M END
3D SDF for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A)
Mrv1652306202121203D
111116 0 0 0 0 999 V2000
-3.5371 4.6389 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 4.3776 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 5.2507 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 3.0345 -0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 2.6875 -0.1791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1834 1.1520 -0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2830 0.5864 1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4916 1.4085 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 0.7718 3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 1.7431 4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -0.4269 3.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 0.4122 1.8660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4020 1.6819 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 2.3252 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 3.6011 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 1.9532 4.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 -0.5223 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0396 -1.8760 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 -2.6197 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 -2.2061 3.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 -4.0628 2.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0545 -4.8864 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -4.1778 1.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6491 -3.9921 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -5.4242 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -6.6532 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -7.7468 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 -7.7109 -1.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3619 -6.5273 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 -5.3822 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -4.1744 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -3.6012 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 -3.7675 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -2.4079 -3.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4315 -1.3838 -2.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7796 -2.0302 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 -1.1411 -0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 0.1869 -1.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9235 0.5188 -2.5552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0958 1.8953 -2.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 2.1248 -4.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 1.2798 -5.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 3.5571 -4.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 3.8970 -5.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 5.2378 -5.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 6.2384 -4.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 5.9026 -3.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 4.5631 -3.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.0202 -2.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5007 0.9883 -2.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8301 0.5636 -2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7569 1.5297 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 0.9025 -3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 2.7343 -2.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 1.0300 -0.5754 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0895 2.1535 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 1.9294 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 3.2060 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 0.8528 0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -0.0975 -0.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5836 0.9702 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0329 -1.1934 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 4.1594 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6963 5.7163 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 4.2692 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 3.1718 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 3.1504 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -0.4124 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 1.9661 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8850 1.3041 5.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 2.6603 4.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -0.0452 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 4.3563 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 3.4270 2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2711 3.9566 4.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 -0.5391 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -4.4013 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 -4.7487 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -4.5844 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8301 -5.9569 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -3.3277 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6055 -4.0356 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 -3.0173 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -4.7575 2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -6.7740 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -8.7113 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 -6.5341 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -2.1842 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -2.3919 -4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 -2.2530 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.4312 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 -2.9601 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -0.0741 -3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 3.1202 -5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6071 5.5025 -6.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 7.2833 -5.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 6.6840 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 4.3233 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -0.0328 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 1.9943 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 0.3082 -4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 1.6878 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 0.2795 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 0.1254 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 3.9163 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 3.0013 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 3.6242 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 1.7306 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 0.5114 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 1.4478 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 -2.0156 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
60 38 1 0 0 0 0
38 6 1 0 0 0 0
6 7 1 0 0 0 0
7 12 1 0 0 0 0
12 17 1 0 0 0 0
18 17 1 0 0 0 0
12 13 1 0 0 0 0
60 61 1 0 0 0 0
38 37 1 6 0 0 0
8 9 1 0 0 0 0
27 26 1 0 0 0 0
30 31 1 0 0 0 0
41 43 1 0 0 0 0
25 23 1 0 0 0 0
29 28 1 0 0 0 0
31 32 2 0 0 0 0
38 39 1 0 0 0 0
39 49 1 0 0 0 0
49 50 1 0 0 0 0
50 55 1 0 0 0 0
55 6 1 0 0 0 0
50 51 1 0 0 0 0
35 49 1 0 0 0 0
39 40 1 0 0 0 0
56 55 1 0 0 0 0
35 37 1 0 0 0 0
35 34 1 0 0 0 0
43 44 2 0 0 0 0
35 36 1 1 0 0 0
31 33 1 0 0 0 0
60 62 1 6 0 0 0
26 25 2 0 0 0 0
51 52 1 0 0 0 0
33 34 1 0 0 0 0
52 53 1 0 0 0 0
44 45 1 0 0 0 0
52 54 2 0 0 0 0
23 21 1 0 0 0 0
13 14 1 0 0 0 0
25 30 1 0 0 0 0
14 15 1 0 0 0 0
19 18 1 0 0 0 0
14 16 2 0 0 0 0
45 46 2 0 0 0 0
56 57 1 0 0 0 0
19 20 2 0 0 0 0
57 58 1 0 0 0 0
30 29 2 0 0 0 0
57 59 2 0 0 0 0
7 8 1 0 0 0 0
46 47 1 0 0 0 0
6 5 1 1 0 0 0
28 27 2 0 0 0 0
5 4 1 0 0 0 0
47 48 2 0 0 0 0
4 2 1 0 0 0 0
48 43 1 0 0 0 0
2 3 2 0 0 0 0
41 40 1 0 0 0 0
2 1 1 0 0 0 0
23 24 1 0 0 0 0
41 42 2 0 0 0 0
21 22 1 0 0 0 0
9 11 2 0 0 0 0
21 19 1 0 0 0 0
17 60 1 0 0 0 0
9 10 1 0 0 0 0
29 87 1 0 0 0 0
27 86 1 0 0 0 0
26 85 1 0 0 0 0
44 94 1 0 0 0 0
45 95 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
48 98 1 0 0 0 0
23 81 1 6 0 0 0
34 88 1 0 0 0 0
34 89 1 0 0 0 0
21 77 1 1 0 0 0
61108 1 0 0 0 0
61109 1 0 0 0 0
61110 1 0 0 0 0
17 76 1 1 0 0 0
12 72 1 1 0 0 0
7 68 1 6 0 0 0
50100 1 6 0 0 0
49 99 1 6 0 0 0
39 93 1 6 0 0 0
55104 1 1 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
62111 1 0 0 0 0
53101 1 0 0 0 0
53102 1 0 0 0 0
53103 1 0 0 0 0
15 73 1 0 0 0 0
15 74 1 0 0 0 0
15 75 1 0 0 0 0
58105 1 0 0 0 0
58106 1 0 0 0 0
58107 1 0 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
24 82 1 0 0 0 0
24 83 1 0 0 0 0
24 84 1 0 0 0 0
22 78 1 0 0 0 0
22 79 1 0 0 0 0
22 80 1 0 0 0 0
10 69 1 0 0 0 0
10 70 1 0 0 0 0
10 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036058
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(C3=C([H])C([H])=NC([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)30-33(60-38(51)27-13-11-10-12-14-27)43(42,41(34,9)53)62-40(30,8)18-55-39(52)29-17-44-16-15-28(20)29/h10-17,20-21,30-36,53H,18-19H2,1-9H3/t20-,21+,30-,31+,32+,33+,34+,35-,36+,40+,41+,42-,43+/m1/s1
> <INCHI_KEY>
OSRVDUIIEIKWRP-XEENVLOISA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
85.06405684440716
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-18,19,21,22-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-yl benzoate
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
1.681312389666667
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735258937477884
> <JCHEM_PKA_STRONGEST_BASIC>
3.179110538294004
> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994
> <JCHEM_REFRACTIVITY>
203.86499999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-18,19,21,22-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-3.5371 4.6389 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 4.3776 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 5.2507 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 3.0345 -0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 2.6875 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 1.1520 -0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2830 0.5864 1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4916 1.4085 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 0.7718 3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 1.7431 4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -0.4269 3.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 0.4122 1.8660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4020 1.6819 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 2.3252 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 3.6011 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 1.9532 4.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 -0.5223 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0396 -1.8760 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 -2.6197 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 -2.2061 3.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 -4.0628 2.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0545 -4.8864 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -4.1778 1.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6491 -3.9921 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -5.4242 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -6.6532 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -7.7468 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 -7.7109 -1.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3619 -6.5273 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 -5.3822 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -4.1744 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -3.6012 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 -3.7675 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -2.4079 -3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -1.3838 -2.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7796 -2.0302 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 -1.1411 -0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 0.1869 -1.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9235 0.5188 -2.5552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0958 1.8953 -2.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 2.1248 -4.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 1.2798 -5.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 3.5571 -4.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 3.8970 -5.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 5.2378 -5.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 6.2384 -4.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 5.9026 -3.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 4.5631 -3.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.0202 -2.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5007 0.9883 -2.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8301 0.5636 -2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7569 1.5297 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 0.9025 -3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 2.7343 -2.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 1.0300 -0.5754 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0895 2.1535 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 1.9294 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 3.2060 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 0.8528 0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -0.0975 -0.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5836 0.9702 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0329 -1.1934 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 4.1594 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6963 5.7163 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 4.2692 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 3.1718 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 3.1504 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -0.4124 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 1.9661 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8850 1.3041 5.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 2.6603 4.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -0.0452 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 4.3563 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 3.4270 2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2711 3.9566 4.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 -0.5391 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -4.4013 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 -4.7487 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -4.5844 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8301 -5.9569 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -3.3277 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6055 -4.0356 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 -3.0173 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -4.7575 2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -6.7740 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -8.7113 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 -6.5341 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -2.1842 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -2.3919 -4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 -2.2530 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.4312 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 -2.9601 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -0.0741 -3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 3.1202 -5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6071 5.5025 -6.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 7.2833 -5.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 6.6840 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 4.3233 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -0.0328 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 1.9943 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 0.3082 -4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 1.6878 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 0.2795 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 0.1254 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 3.9163 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 3.0013 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 3.6242 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 1.7306 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 0.5114 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 1.4478 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 -2.0156 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
60 38 1 0
38 6 1 0
6 7 1 0
7 12 1 0
12 17 1 0
18 17 1 0
12 13 1 0
60 61 1 0
38 37 1 6
8 9 1 0
27 26 1 0
30 31 1 0
41 43 1 0
25 23 1 0
29 28 1 0
31 32 2 0
38 39 1 0
39 49 1 0
49 50 1 0
50 55 1 0
55 6 1 0
50 51 1 0
35 49 1 0
39 40 1 0
56 55 1 0
35 37 1 0
35 34 1 0
43 44 2 0
35 36 1 1
31 33 1 0
60 62 1 6
26 25 2 0
51 52 1 0
33 34 1 0
52 53 1 0
44 45 1 0
52 54 2 0
23 21 1 0
13 14 1 0
25 30 1 0
14 15 1 0
19 18 1 0
14 16 2 0
45 46 2 0
56 57 1 0
19 20 2 0
57 58 1 0
30 29 2 0
57 59 2 0
7 8 1 0
46 47 1 0
6 5 1 1
28 27 2 0
5 4 1 0
47 48 2 0
4 2 1 0
48 43 1 0
2 3 2 0
41 40 1 0
2 1 1 0
23 24 1 0
41 42 2 0
21 22 1 0
9 11 2 0
21 19 1 0
17 60 1 0
9 10 1 0
29 87 1 0
27 86 1 0
26 85 1 0
44 94 1 0
45 95 1 0
46 96 1 0
47 97 1 0
48 98 1 0
23 81 1 6
34 88 1 0
34 89 1 0
21 77 1 1
61108 1 0
61109 1 0
61110 1 0
17 76 1 1
12 72 1 1
7 68 1 6
50100 1 6
49 99 1 6
39 93 1 6
55104 1 1
36 90 1 0
36 91 1 0
36 92 1 0
62111 1 0
53101 1 0
53102 1 0
53103 1 0
15 73 1 0
15 74 1 0
15 75 1 0
58105 1 0
58106 1 0
58107 1 0
5 66 1 0
5 67 1 0
1 63 1 0
1 64 1 0
1 65 1 0
24 82 1 0
24 83 1 0
24 84 1 0
22 78 1 0
22 79 1 0
22 80 1 0
10 69 1 0
10 70 1 0
10 71 1 0
M END
PDB for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.537 4.639 -0.734 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.092 4.378 -0.440 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.250 5.251 -0.286 0.00 0.00 O+0 HETATM 4 O UNK 0 -1.857 3.034 -0.373 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.493 2.688 -0.179 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.183 1.152 -0.137 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.283 0.586 1.329 0.00 0.00 C+0 HETATM 8 O UNK 0 0.492 1.409 2.232 0.00 0.00 O+0 HETATM 9 C UNK 0 1.000 0.772 3.328 0.00 0.00 C+0 HETATM 10 C UNK 0 1.739 1.743 4.194 0.00 0.00 C+0 HETATM 11 O UNK 0 0.906 -0.427 3.551 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.727 0.412 1.866 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.402 1.682 1.984 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.316 2.325 3.181 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.099 3.601 3.135 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.673 1.953 4.151 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.554 -0.522 0.954 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.040 -1.876 1.043 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.369 -2.620 2.129 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.044 -2.206 3.063 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.880 -4.063 2.013 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.054 -4.886 1.478 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.533 -4.178 1.233 0.00 0.00 C+0 HETATM 24 C UNK 0 0.649 -3.992 2.204 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.368 -5.424 0.369 0.00 0.00 C+0 HETATM 26 C UNK 0 0.014 -6.653 0.924 0.00 0.00 C+0 HETATM 27 C UNK 0 0.198 -7.747 0.086 0.00 0.00 C+0 HETATM 28 N UNK 0 0.026 -7.711 -1.253 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.362 -6.527 -1.782 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.573 -5.382 -1.026 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.062 -4.174 -1.706 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.086 -3.601 -1.382 0.00 0.00 O+0 HETATM 33 O UNK 0 -0.163 -3.768 -2.629 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.323 -2.408 -3.107 0.00 0.00 C+0 HETATM 35 C UNK 0 0.432 -1.384 -2.186 0.00 0.00 C+0 HETATM 36 C UNK 0 1.780 -2.030 -1.814 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.339 -1.141 -0.975 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.043 0.187 -1.052 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.924 0.519 -2.555 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.096 1.895 -2.893 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.331 2.125 -4.214 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.360 1.280 -5.093 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.620 3.557 -4.442 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.563 3.897 -5.418 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.872 5.238 -5.652 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.234 6.238 -4.918 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.280 5.903 -3.958 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.966 4.563 -3.723 0.00 0.00 C+0 HETATM 49 C UNK 0 0.500 0.020 -2.818 0.00 0.00 C+0 HETATM 50 C UNK 0 1.501 0.988 -2.131 0.00 0.00 C+0 HETATM 51 O UNK 0 2.830 0.564 -2.511 0.00 0.00 O+0 HETATM 52 C UNK 0 3.757 1.530 -2.750 0.00 0.00 C+0 HETATM 53 C UNK 0 5.068 0.903 -3.111 0.00 0.00 C+0 HETATM 54 O UNK 0 3.561 2.734 -2.678 0.00 0.00 O+0 HETATM 55 C UNK 0 1.339 1.030 -0.575 0.00 0.00 C+0 HETATM 56 O UNK 0 2.090 2.154 -0.043 0.00 0.00 O+0 HETATM 57 C UNK 0 3.358 1.929 0.392 0.00 0.00 C+0 HETATM 58 C UNK 0 3.958 3.206 0.894 0.00 0.00 C+0 HETATM 59 O UNK 0 3.936 0.853 0.370 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.518 -0.098 -0.553 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.584 0.970 -0.829 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.033 -1.193 -1.347 0.00 0.00 O+0 HETATM 63 H UNK 0 -3.817 4.159 -1.675 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.696 5.716 -0.835 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.156 4.269 0.087 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.144 3.172 0.741 0.00 0.00 H+0 HETATM 67 H UNK 0 0.065 3.150 -1.000 0.00 0.00 H+0 HETATM 68 H UNK 0 0.174 -0.412 1.318 0.00 0.00 H+0 HETATM 69 H UNK 0 2.712 1.966 3.750 0.00 0.00 H+0 HETATM 70 H UNK 0 1.885 1.304 5.185 0.00 0.00 H+0 HETATM 71 H UNK 0 1.157 2.660 4.315 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.669 -0.045 2.860 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.540 4.356 2.579 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.074 3.427 2.671 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.271 3.957 4.155 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.604 -0.539 1.277 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.699 -4.401 3.042 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.937 -4.749 2.114 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.348 -4.584 0.470 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.830 -5.957 1.475 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.414 -3.328 0.558 0.00 0.00 H+0 HETATM 82 H UNK 0 1.605 -4.036 1.671 0.00 0.00 H+0 HETATM 83 H UNK 0 0.588 -3.017 2.699 0.00 0.00 H+0 HETATM 84 H UNK 0 0.666 -4.758 2.987 0.00 0.00 H+0 HETATM 85 H UNK 0 0.174 -6.774 1.991 0.00 0.00 H+0 HETATM 86 H UNK 0 0.499 -8.711 0.487 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.513 -6.534 -2.858 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.387 -2.184 -3.221 0.00 0.00 H+0 HETATM 89 H UNK 0 0.121 -2.392 -4.108 0.00 0.00 H+0 HETATM 90 H UNK 0 2.367 -2.253 -2.711 0.00 0.00 H+0 HETATM 91 H UNK 0 2.400 -1.431 -1.150 0.00 0.00 H+0 HETATM 92 H UNK 0 1.634 -2.960 -1.253 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.653 -0.074 -3.119 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.061 3.120 -5.995 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.607 5.503 -6.409 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.474 7.283 -5.102 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.776 6.684 -3.393 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.203 4.323 -2.988 0.00 0.00 H+0 HETATM 99 H UNK 0 0.739 -0.033 -3.886 0.00 0.00 H+0 HETATM 100 H UNK 0 1.340 1.994 -2.535 0.00 0.00 H+0 HETATM 101 H UNK 0 4.956 0.308 -4.021 0.00 0.00 H+0 HETATM 102 H UNK 0 5.806 1.688 -3.296 0.00 0.00 H+0 HETATM 103 H UNK 0 5.421 0.280 -2.286 0.00 0.00 H+0 HETATM 104 H UNK 0 1.753 0.125 -0.128 0.00 0.00 H+0 HETATM 105 H UNK 0 4.061 3.916 0.070 0.00 0.00 H+0 HETATM 106 H UNK 0 4.949 3.001 1.309 0.00 0.00 H+0 HETATM 107 H UNK 0 3.332 3.624 1.686 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.660 1.731 -0.056 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.581 0.511 -0.876 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.442 1.448 -1.803 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.568 -2.016 -1.066 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 4 66 67 CONECT 6 38 7 55 5 CONECT 7 6 12 8 68 CONECT 8 9 7 CONECT 9 8 11 10 CONECT 10 9 69 70 71 CONECT 11 9 CONECT 12 7 17 13 72 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 73 74 75 CONECT 16 14 CONECT 17 12 18 60 76 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 23 22 19 77 CONECT 22 21 78 79 80 CONECT 23 25 21 24 81 CONECT 24 23 82 83 84 CONECT 25 23 26 30 CONECT 26 27 25 85 CONECT 27 26 28 86 CONECT 28 29 27 CONECT 29 28 30 87 CONECT 30 31 25 29 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 35 33 88 89 CONECT 35 49 37 34 36 CONECT 36 35 90 91 92 CONECT 37 38 35 CONECT 38 60 6 37 39 CONECT 39 38 49 40 93 CONECT 40 39 41 CONECT 41 43 40 42 CONECT 42 41 CONECT 43 41 44 48 CONECT 44 43 45 94 CONECT 45 44 46 95 CONECT 46 45 47 96 CONECT 47 46 48 97 CONECT 48 47 43 98 CONECT 49 39 50 35 99 CONECT 50 49 55 51 100 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 101 102 103 CONECT 54 52 CONECT 55 50 6 56 104 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 105 106 107 CONECT 59 57 CONECT 60 38 61 62 17 CONECT 61 60 108 109 110 CONECT 62 60 111 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 5 CONECT 67 5 CONECT 68 7 CONECT 69 10 CONECT 70 10 CONECT 71 10 CONECT 72 12 CONECT 73 15 CONECT 74 15 CONECT 75 15 CONECT 76 17 CONECT 77 21 CONECT 78 22 CONECT 79 22 CONECT 80 22 CONECT 81 23 CONECT 82 24 CONECT 83 24 CONECT 84 24 CONECT 85 26 CONECT 86 27 CONECT 87 29 CONECT 88 34 CONECT 89 34 CONECT 90 36 CONECT 91 36 CONECT 92 36 CONECT 93 39 CONECT 94 44 CONECT 95 45 CONECT 96 46 CONECT 97 47 CONECT 98 48 CONECT 99 49 CONECT 100 50 CONECT 101 53 CONECT 102 53 CONECT 103 53 CONECT 104 55 CONECT 105 58 CONECT 106 58 CONECT 107 58 CONECT 108 61 CONECT 109 61 CONECT 110 61 CONECT 111 62 MASTER 0 0 0 0 0 0 0 0 111 0 232 0 END SMILES for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A)[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(C3=C([H])C([H])=NC([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A)InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)30-33(60-38(51)27-13-11-10-12-14-27)43(42,41(34,9)53)62-40(30,8)18-55-39(52)29-17-44-16-15-28(20)29/h10-17,20-21,30-36,53H,18-19H2,1-9H3/t20-,21+,30-,31+,32+,33+,34+,35-,36+,40+,41+,42-,43+/m1/s1 3D Structure for NP0036058 (assignedtobe7-epi-5-O-benzoyl-5-deacetylperitassine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49NO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 867.8540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.29496 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-18,19,21,22-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-18,19,21,22-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(C3=C([H])C([H])=NC([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)30-33(60-38(51)27-13-11-10-12-14-27)43(42,41(34,9)53)62-40(30,8)18-55-39(52)29-17-44-16-15-28(20)29/h10-17,20-21,30-36,53H,18-19H2,1-9H3/t20-,21+,30-,31+,32+,33+,34+,35-,36+,40+,41+,42-,43+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OSRVDUIIEIKWRP-XEENVLOISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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