Showing NP-Card for eryloside F5 (NP0033377)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:56:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | eryloside F5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | eryloside F5 is found in Erylus goffrilleri. eryloside F5 was first documented in 2007 (Afiyatullov, S. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0033377 (eryloside F5)
Mrv1652306202101563D
138143 0 0 0 0 999 V2000
7.0332 0.2527 -6.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8379 -0.0794 -5.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1425 -1.1696 -4.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 0.9556 -4.6054 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 0.8345 -3.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9688 -0.2748 -2.8806 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7367 0.0902 -3.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -1.0305 -3.6378 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5034 -1.1844 -5.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6738 -1.5694 -5.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4047 -2.2258 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9629 -3.5166 -5.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -1.8999 -4.4693 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9079 -2.9627 -4.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2942 -3.1870 -5.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -1.7976 -3.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -0.7697 -2.8493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8316 -0.7294 -1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 -0.3820 -0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4000 -1.6266 0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3613 -1.2927 1.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4646 -0.4051 2.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3076 -1.3446 3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 0.4072 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 1.7246 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 2.4765 3.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0097 1.6192 2.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4650 0.5013 1.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9609 0.9221 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3394 1.7602 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 1.8042 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 2.5594 4.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6097 2.8391 5.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 2.0310 6.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2115 4.1182 6.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 3.8601 3.7824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9099 3.4937 2.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3754 2.0797 3.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9122 1.9059 3.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4315 0.5309 3.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3794 2.2024 1.6379 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8977 1.1869 0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2300 1.5377 -0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7199 1.8955 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 2.7138 -1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 0.3921 -1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5678 -0.9173 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 0.8297 -3.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 0.0651 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 1.8461 4.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5493 2.4832 5.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 0.3648 5.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6454 -0.3747 3.9726 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7229 -0.3818 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8891 -0.7349 -0.7343 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4164 -0.9603 0.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3715 -1.9340 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 0.3912 -0.8356 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1321 0.0926 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 0.6337 -2.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1147 1.8015 -2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0116 0.7216 -6.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2538 0.9343 -7.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9839 -0.6650 -7.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 1.8400 -5.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 1.8055 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 -1.2424 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -1.9513 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.2146 -5.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -2.5090 -5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 -2.2408 -6.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 -4.1781 -5.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -0.9389 -4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 -3.9110 -4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -2.6358 -3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -3.7858 -5.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 0.2056 -3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 -0.2034 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 -2.1578 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 -2.3354 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 -0.8073 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -2.2295 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -1.8890 2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -2.1012 3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -0.7910 4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 3.2569 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 2.9974 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 2.2574 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 1.1634 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -0.1157 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 1.2697 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 2.7425 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 1.9576 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 2.7965 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 1.3507 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 1.9661 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 4.1043 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 4.6040 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 4.3667 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 3.5025 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 4.2408 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.3957 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 2.6514 3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -0.2801 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 0.4210 4.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 0.3911 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4765 2.2138 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0708 3.2136 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 1.1049 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3262 0.2111 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 2.1505 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9775 2.7927 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3724 1.0823 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 3.4699 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 -1.6840 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6416 -0.7722 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 -1.3342 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 0.0728 -4.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0301 0.9617 -3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 1.7669 -3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 -0.3772 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 0.9600 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -0.6608 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 3.5383 5.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 1.9711 5.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 2.4177 6.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9514 0.2837 5.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4103 -0.1702 5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3217 -0.6854 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 -1.2968 4.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 -1.6828 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 -1.3180 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 -0.0404 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 -1.6542 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 1.3235 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 0.1826 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8791 -0.2008 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8740 1.5990 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 1 0 0 0 0
22 21 1 0 0 0 0
22 28 1 0 0 0 0
16 17 1 0 0 0 0
11 12 1 0 0 0 0
9 10 1 0 0 0 0
22 24 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
24 25 2 0 0 0 0
8 7 1 0 0 0 0
6 5 1 0 0 0 0
5 60 1 0 0 0 0
60 58 1 0 0 0 0
24 53 1 0 0 0 0
25 32 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
50 32 1 0 0 0 0
58 55 1 0 0 0 0
55 54 1 0 0 0 0
54 6 1 0 0 0 0
58 59 1 0 0 0 0
32 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 50 1 0 0 0 0
19 18 1 0 0 0 0
60 61 1 0 0 0 0
29 30 1 1 0 0 0
5 4 1 0 0 0 0
22 23 1 1 0 0 0
50 51 1 1 0 0 0
32 33 1 1 0 0 0
56 57 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
4 2 1 0 0 0 0
38 39 1 0 0 0 0
14 15 1 0 0 0 0
39 41 1 0 0 0 0
2 3 2 0 0 0 0
41 42 1 0 0 0 0
17 8 1 0 0 0 0
42 43 1 0 0 0 0
2 1 1 0 0 0 0
43 46 1 0 0 0 0
20 19 1 0 0 0 0
46 47 1 1 0 0 0
8 9 1 0 0 0 0
46 48 1 0 0 0 0
9 11 1 0 0 0 0
46 49 1 0 0 0 0
11 13 1 0 0 0 0
43 44 1 0 0 0 0
13 16 1 0 0 0 0
43 45 1 6 0 0 0
20 21 1 0 0 0 0
29 31 1 0 0 0 0
19 29 1 0 0 0 0
39 40 1 0 0 0 0
13 14 1 0 0 0 0
17 18 1 0 0 0 0
55 56 1 0 0 0 0
6 7 1 0 0 0 0
17 77 1 6 0 0 0
11 71 1 6 0 0 0
12 72 1 0 0 0 0
9 69 1 6 0 0 0
10 70 1 0 0 0 0
8 68 1 1 0 0 0
14 74 1 0 0 0 0
14 75 1 0 0 0 0
13 73 1 6 0 0 0
15 76 1 0 0 0 0
6 67 1 6 0 0 0
58135 1 1 0 0 0
59136 1 0 0 0 0
60137 1 6 0 0 0
61138 1 0 0 0 0
5 66 1 1 0 0 0
4 65 1 0 0 0 0
56132 1 0 0 0 0
56133 1 0 0 0 0
55131 1 6 0 0 0
57134 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
20 79 1 0 0 0 0
20 80 1 0 0 0 0
19 78 1 6 0 0 0
21 81 1 0 0 0 0
21 82 1 0 0 0 0
28 90 1 6 0 0 0
27 88 1 0 0 0 0
27 89 1 0 0 0 0
26 86 1 0 0 0 0
26 87 1 0 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
36 98 1 0 0 0 0
36 99 1 0 0 0 0
37100 1 0 0 0 0
37101 1 0 0 0 0
38102 1 6 0 0 0
30 91 1 0 0 0 0
30 92 1 0 0 0 0
30 93 1 0 0 0 0
23 83 1 0 0 0 0
23 84 1 0 0 0 0
23 85 1 0 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
35 97 1 0 0 0 0
39103 1 1 0 0 0
41107 1 0 0 0 0
41108 1 0 0 0 0
42109 1 0 0 0 0
42110 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 0 0 0 0
48119 1 0 0 0 0
48120 1 0 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
31 94 1 0 0 0 0
31 95 1 0 0 0 0
31 96 1 0 0 0 0
40104 1 0 0 0 0
40105 1 0 0 0 0
40106 1 0 0 0 0
M END
3D MOL for NP0033377 (eryloside F5)
RDKit 3D
138143 0 0 0 0 0 0 0 0999 V2000
7.0332 0.2527 -6.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8379 -0.0794 -5.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1425 -1.1696 -4.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 0.9556 -4.6054 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 0.8345 -3.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9688 -0.2748 -2.8806 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7367 0.0902 -3.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -1.0305 -3.6378 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5034 -1.1844 -5.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6738 -1.5694 -5.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4047 -2.2258 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9629 -3.5166 -5.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -1.8999 -4.4693 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9079 -2.9627 -4.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 -3.1870 -5.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -1.7976 -3.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -0.7697 -2.8493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8316 -0.7294 -1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 -0.3820 -0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4000 -1.6266 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 -1.2927 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -0.4051 2.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3076 -1.3446 3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 0.4072 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 1.7246 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 2.4765 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 1.6192 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 0.5013 1.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9609 0.9221 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3394 1.7602 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 1.8042 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 2.5594 4.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6097 2.8391 5.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 2.0310 6.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2115 4.1182 6.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 3.8601 3.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 3.4937 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 2.0797 3.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9122 1.9059 3.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4315 0.5309 3.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3794 2.2024 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 1.1869 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 1.5377 -0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7199 1.8955 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 2.7138 -1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 0.3921 -1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5678 -0.9173 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 0.8297 -3.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 0.0651 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 1.8461 4.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5493 2.4832 5.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 0.3648 5.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 -0.3747 3.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 -0.3818 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8891 -0.7349 -0.7343 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4164 -0.9603 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 -1.9340 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 0.3912 -0.8356 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1321 0.0926 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 0.6337 -2.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1147 1.8015 -2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0116 0.7216 -6.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2538 0.9343 -7.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9839 -0.6650 -7.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 1.8400 -5.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 1.8055 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 -1.2424 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -1.9513 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.2146 -5.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -2.5090 -5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 -2.2408 -6.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 -4.1781 -5.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -0.9389 -4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 -3.9110 -4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -2.6358 -3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -3.7858 -5.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 0.2056 -3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 -0.2034 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 -2.1578 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 -2.3354 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 -0.8073 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -2.2295 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -1.8890 2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -2.1012 3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -0.7910 4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 3.2569 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 2.9974 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 2.2574 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 1.1634 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0926 2.7965 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 1.3507 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 1.9661 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 4.1043 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 4.6040 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 4.3667 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7040 4.2408 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7460 -1.6542 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 1.3235 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 0.1826 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8791 -0.2008 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8740 1.5990 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 1 0
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22 28 1 0
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11 12 1 0
9 10 1 0
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27 26 1 0
26 25 1 0
24 25 2 0
8 7 1 0
6 5 1 0
5 60 1 0
60 58 1 0
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50 32 1 0
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55 54 1 0
54 6 1 0
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36 37 1 0
37 38 1 0
38 50 1 0
19 18 1 0
60 61 1 0
29 30 1 1
5 4 1 0
22 23 1 1
50 51 1 1
32 33 1 1
56 57 1 0
33 34 2 0
33 35 1 0
4 2 1 0
38 39 1 0
14 15 1 0
39 41 1 0
2 3 2 0
41 42 1 0
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42 43 1 0
2 1 1 0
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19 29 1 0
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12 72 1 0
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58135 1 1
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61138 1 0
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56132 1 0
56133 1 0
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1 62 1 0
1 63 1 0
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21 81 1 0
21 82 1 0
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27 88 1 0
27 89 1 0
26 86 1 0
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52127 1 0
52128 1 0
53129 1 0
53130 1 0
36 98 1 0
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37100 1 0
37101 1 0
38102 1 6
30 91 1 0
30 92 1 0
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23 83 1 0
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44112 1 0
44113 1 0
45114 1 0
31 94 1 0
31 95 1 0
31 96 1 0
40104 1 0
40105 1 0
40106 1 0
M END
3D SDF for NP0033377 (eryloside F5)
Mrv1652306202101563D
138143 0 0 0 0 999 V2000
7.0332 0.2527 -6.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8379 -0.0794 -5.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1425 -1.1696 -4.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 0.9556 -4.6054 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 0.8345 -3.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9688 -0.2748 -2.8806 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7367 0.0902 -3.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -1.0305 -3.6378 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5034 -1.1844 -5.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6738 -1.5694 -5.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4047 -2.2258 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9629 -3.5166 -5.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -1.8999 -4.4693 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9079 -2.9627 -4.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2942 -3.1870 -5.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -1.7976 -3.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -0.7697 -2.8493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8316 -0.7294 -1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 -0.3820 -0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4000 -1.6266 0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3613 -1.2927 1.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4646 -0.4051 2.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3076 -1.3446 3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 0.4072 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 1.7246 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 2.4765 3.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0097 1.6192 2.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4650 0.5013 1.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9609 0.9221 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3394 1.7602 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 1.8042 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 2.5594 4.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6097 2.8391 5.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3794 2.2024 1.6379 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8977 1.1869 0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2300 1.5377 -0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.7775 0.3921 -1.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5678 -0.9173 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 0.8297 -3.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 0.0651 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 1.8461 4.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5493 2.4832 5.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 0.3648 5.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.7229 -0.3818 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8891 -0.7349 -0.7343 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4164 -0.9603 0.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3715 -1.9340 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 0.3912 -0.8356 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1321 0.0926 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 0.6337 -2.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1147 1.8015 -2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0116 0.7216 -6.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2538 0.9343 -7.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9839 -0.6650 -7.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 1.8400 -5.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 1.8055 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 -1.2424 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -1.9513 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.2146 -5.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -2.5090 -5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 -2.2408 -6.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 -4.1781 -5.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -0.9389 -4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8295 -0.7910 4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 3.2569 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 2.9974 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 2.2574 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 1.1634 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -0.1157 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0926 2.7965 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 1.3507 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 1.9661 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 4.1043 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 4.6040 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 4.3667 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 3.5025 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 4.2408 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.3957 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 2.6514 3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -0.2801 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 0.4210 4.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 0.3911 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4765 2.2138 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8116 1.1049 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3262 0.2111 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 2.1505 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9775 2.7927 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3724 1.0823 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 3.4699 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 -1.6840 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6416 -0.7722 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 -1.3342 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 0.0728 -4.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0301 0.9617 -3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 1.7669 -3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 -0.3772 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 0.9600 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -0.6608 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 3.5383 5.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 1.9711 5.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 2.4177 6.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2795 -1.2968 4.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 -1.6828 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 -1.3180 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 -0.0404 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 -1.6542 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 1.3235 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 0.1826 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8791 -0.2008 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8740 1.5990 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 1 0 0 0 0
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41 42 1 0 0 0 0
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46 49 1 0 0 0 0
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43 44 1 0 0 0 0
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20 21 1 0 0 0 0
29 31 1 0 0 0 0
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13 14 1 0 0 0 0
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55 56 1 0 0 0 0
6 7 1 0 0 0 0
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11 71 1 6 0 0 0
12 72 1 0 0 0 0
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58135 1 1 0 0 0
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61138 1 0 0 0 0
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23 83 1 0 0 0 0
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51124 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
35 97 1 0 0 0 0
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41107 1 0 0 0 0
41108 1 0 0 0 0
42109 1 0 0 0 0
42110 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
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48120 1 0 0 0 0
49121 1 0 0 0 0
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49123 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
31 94 1 0 0 0 0
31 95 1 0 0 0 0
31 96 1 0 0 0 0
40104 1 0 0 0 0
40105 1 0 0 0 0
40106 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033377
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H77NO14/c1-23(13-19-45(10,57)41(3,4)5)25-15-20-46(40(55)56)27-11-12-30-42(6,7)31(16-17-43(30,8)26(27)14-18-44(25,46)9)60-39-37(36(54)34(52)29(22-49)59-39)61-38-32(47-24(2)50)35(53)33(51)28(21-48)58-38/h23,25,28-39,48-49,51-54,57H,11-22H2,1-10H3,(H,47,50)(H,55,56)/t23-,25-,28-,29-,30-,31+,32-,33-,34+,35-,36+,37-,38+,39+,43-,44-,45-,46-/m1/s1
> <INCHI_KEY>
XJDGQBYYBQOMDU-LWYMGIJXSA-N
> <FORMULA>
C46H77NO14
> <MOLECULAR_WEIGHT>
868.115
> <EXACT_MASS>
867.534406163
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
94.33643745357986
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-5-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
2.824050837666668
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.127954118101707
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4528852253159705
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981029263325108
> <JCHEM_POLAR_SURFACE_AREA>
244.92999999999995
> <JCHEM_REFRACTIVITY>
221.96860000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-5-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033377 (eryloside F5)
RDKit 3D
138143 0 0 0 0 0 0 0 0999 V2000
7.0332 0.2527 -6.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8379 -0.0794 -5.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9688 -0.2748 -2.8806 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0926 2.7965 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7701 1.9661 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
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55131 1 6
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44112 1 0
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31 94 1 0
31 95 1 0
31 96 1 0
40104 1 0
40105 1 0
40106 1 0
M END
PDB for NP0033377 (eryloside F5)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 7.033 0.253 -6.803 0.00 0.00 C+0 HETATM 2 C UNK 0 6.838 -0.079 -5.349 0.00 0.00 C+0 HETATM 3 O UNK 0 7.143 -1.170 -4.875 0.00 0.00 O+0 HETATM 4 N UNK 0 6.326 0.956 -4.605 0.00 0.00 N+0 HETATM 5 C UNK 0 6.012 0.835 -3.173 0.00 0.00 C+0 HETATM 6 C UNK 0 4.969 -0.275 -2.881 0.00 0.00 C+0 HETATM 7 O UNK 0 3.737 0.090 -3.515 0.00 0.00 O+0 HETATM 8 C UNK 0 2.837 -1.030 -3.638 0.00 0.00 C+0 HETATM 9 C UNK 0 2.503 -1.184 -5.130 0.00 0.00 C+0 HETATM 10 O UNK 0 3.674 -1.569 -5.872 0.00 0.00 O+0 HETATM 11 C UNK 0 1.405 -2.226 -5.358 0.00 0.00 C+0 HETATM 12 O UNK 0 1.963 -3.517 -5.054 0.00 0.00 O+0 HETATM 13 C UNK 0 0.191 -1.900 -4.469 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.908 -2.963 -4.557 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.294 -3.187 -5.906 0.00 0.00 O+0 HETATM 16 O UNK 0 0.571 -1.798 -3.093 0.00 0.00 O+0 HETATM 17 C UNK 0 1.534 -0.770 -2.849 0.00 0.00 C+0 HETATM 18 O UNK 0 1.832 -0.729 -1.446 0.00 0.00 O+0 HETATM 19 C UNK 0 0.695 -0.382 -0.641 0.00 0.00 C+0 HETATM 20 C UNK 0 0.400 -1.627 0.208 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.361 -1.293 1.476 0.00 0.00 C+0 HETATM 22 C UNK 0 0.465 -0.405 2.455 0.00 0.00 C+0 HETATM 23 C UNK 0 1.308 -1.345 3.364 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.481 0.407 3.379 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.300 1.725 3.653 0.00 0.00 C+0 HETATM 26 C UNK 0 0.931 2.477 3.181 0.00 0.00 C+0 HETATM 27 C UNK 0 2.010 1.619 2.541 0.00 0.00 C+0 HETATM 28 C UNK 0 1.465 0.501 1.640 0.00 0.00 C+0 HETATM 29 C UNK 0 0.961 0.922 0.205 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.339 1.760 0.210 0.00 0.00 C+0 HETATM 31 C UNK 0 2.022 1.804 -0.499 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.305 2.559 4.496 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.610 2.839 5.844 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.358 2.031 6.725 0.00 0.00 O+0 HETATM 35 O UNK 0 -0.212 4.118 6.008 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.744 3.860 3.782 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.910 3.494 2.870 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.375 2.080 3.273 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.912 1.906 3.096 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.431 0.531 3.527 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.379 2.202 1.638 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.898 1.187 0.579 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.230 1.538 -0.903 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.720 1.896 -1.058 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.474 2.714 -1.240 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.777 0.392 -1.909 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.568 -0.917 -1.704 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.973 0.830 -3.382 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.273 0.065 -1.748 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.704 1.846 4.679 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.549 2.483 5.809 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.468 0.365 5.022 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.645 -0.375 3.973 0.00 0.00 C+0 HETATM 54 O UNK 0 4.723 -0.382 -1.482 0.00 0.00 O+0 HETATM 55 C UNK 0 5.889 -0.735 -0.734 0.00 0.00 C+0 HETATM 56 C UNK 0 5.416 -0.960 0.704 0.00 0.00 C+0 HETATM 57 O UNK 0 4.372 -1.934 0.718 0.00 0.00 O+0 HETATM 58 C UNK 0 6.921 0.391 -0.836 0.00 0.00 C+0 HETATM 59 O UNK 0 8.132 0.093 -0.132 0.00 0.00 O+0 HETATM 60 C UNK 0 7.273 0.634 -2.312 0.00 0.00 C+0 HETATM 61 O UNK 0 8.115 1.802 -2.388 0.00 0.00 O+0 HETATM 62 H UNK 0 8.012 0.722 -6.936 0.00 0.00 H+0 HETATM 63 H UNK 0 6.254 0.934 -7.155 0.00 0.00 H+0 HETATM 64 H UNK 0 6.984 -0.665 -7.395 0.00 0.00 H+0 HETATM 65 H UNK 0 6.128 1.840 -5.053 0.00 0.00 H+0 HETATM 66 H UNK 0 5.571 1.806 -2.910 0.00 0.00 H+0 HETATM 67 H UNK 0 5.313 -1.242 -3.264 0.00 0.00 H+0 HETATM 68 H UNK 0 3.308 -1.951 -3.268 0.00 0.00 H+0 HETATM 69 H UNK 0 2.189 -0.215 -5.535 0.00 0.00 H+0 HETATM 70 H UNK 0 3.826 -2.509 -5.644 0.00 0.00 H+0 HETATM 71 H UNK 0 1.133 -2.241 -6.419 0.00 0.00 H+0 HETATM 72 H UNK 0 1.348 -4.178 -5.421 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.233 -0.939 -4.791 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.578 -3.911 -4.118 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.785 -2.636 -3.987 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.063 -3.786 -5.884 0.00 0.00 H+0 HETATM 77 H UNK 0 1.118 0.206 -3.136 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.177 -0.203 -1.285 0.00 0.00 H+0 HETATM 79 H UNK 0 1.328 -2.158 0.454 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.182 -2.335 -0.395 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.300 -0.807 1.188 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.656 -2.229 1.967 0.00 0.00 H+0 HETATM 83 H UNK 0 2.062 -1.889 2.785 0.00 0.00 H+0 HETATM 84 H UNK 0 0.690 -2.101 3.860 0.00 0.00 H+0 HETATM 85 H UNK 0 1.829 -0.791 4.152 0.00 0.00 H+0 HETATM 86 H UNK 0 0.648 3.257 2.473 0.00 0.00 H+0 HETATM 87 H UNK 0 1.390 2.997 4.030 0.00 0.00 H+0 HETATM 88 H UNK 0 2.723 2.257 2.009 0.00 0.00 H+0 HETATM 89 H UNK 0 2.603 1.163 3.345 0.00 0.00 H+0 HETATM 90 H UNK 0 2.352 -0.116 1.428 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.169 1.270 0.719 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.198 2.743 0.663 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.670 1.958 -0.818 0.00 0.00 H+0 HETATM 94 H UNK 0 2.093 2.797 -0.040 0.00 0.00 H+0 HETATM 95 H UNK 0 3.017 1.351 -0.452 0.00 0.00 H+0 HETATM 96 H UNK 0 1.770 1.966 -1.552 0.00 0.00 H+0 HETATM 97 H UNK 0 0.236 4.104 6.881 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.099 4.604 4.508 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.953 4.367 3.224 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.595 3.502 1.820 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.704 4.241 2.980 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.907 1.396 2.561 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.412 2.651 3.729 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.839 -0.280 3.092 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.421 0.421 4.613 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.473 0.391 3.216 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.476 2.214 1.643 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.071 3.214 1.356 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.812 1.105 0.671 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.326 0.211 0.825 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.971 2.151 -2.091 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.978 2.793 -0.484 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.372 1.082 -0.727 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.840 3.470 -0.753 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.244 -1.684 -2.418 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.642 -0.772 -1.858 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.420 -1.334 -0.704 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.581 0.073 -4.072 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.030 0.962 -3.633 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.451 1.767 -3.600 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.053 -0.377 -0.772 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.655 0.960 -1.869 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.943 -0.661 -2.501 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.770 3.538 5.622 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.508 1.971 5.930 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.045 2.418 6.778 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.951 0.284 5.986 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.410 -0.170 5.171 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.322 -0.685 3.169 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.280 -1.297 4.437 0.00 0.00 H+0 HETATM 131 H UNK 0 6.288 -1.683 -1.118 0.00 0.00 H+0 HETATM 132 H UNK 0 6.227 -1.318 1.345 0.00 0.00 H+0 HETATM 133 H UNK 0 5.006 -0.040 1.134 0.00 0.00 H+0 HETATM 134 H UNK 0 3.746 -1.654 0.014 0.00 0.00 H+0 HETATM 135 H UNK 0 6.521 1.323 -0.416 0.00 0.00 H+0 HETATM 136 H UNK 0 7.959 0.183 0.821 0.00 0.00 H+0 HETATM 137 H UNK 0 7.879 -0.201 -2.683 0.00 0.00 H+0 HETATM 138 H UNK 0 8.874 1.599 -1.807 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 65 CONECT 5 6 60 4 66 CONECT 6 5 54 7 67 CONECT 7 8 6 CONECT 8 7 17 9 68 CONECT 9 10 8 11 69 CONECT 10 9 70 CONECT 11 12 9 13 71 CONECT 12 11 72 CONECT 13 11 16 14 73 CONECT 14 15 13 74 75 CONECT 15 14 76 CONECT 16 17 13 CONECT 17 16 8 18 77 CONECT 18 19 17 CONECT 19 18 20 29 78 CONECT 20 19 21 79 80 CONECT 21 22 20 81 82 CONECT 22 21 28 24 23 CONECT 23 22 83 84 85 CONECT 24 22 25 53 CONECT 25 26 24 32 CONECT 26 27 25 86 87 CONECT 27 28 26 88 89 CONECT 28 29 22 27 90 CONECT 29 28 30 31 19 CONECT 30 29 91 92 93 CONECT 31 29 94 95 96 CONECT 32 25 50 36 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 97 CONECT 36 32 37 98 99 CONECT 37 36 38 100 101 CONECT 38 37 50 39 102 CONECT 39 38 41 40 103 CONECT 40 39 104 105 106 CONECT 41 39 42 107 108 CONECT 42 41 43 109 110 CONECT 43 42 46 44 45 CONECT 44 43 111 112 113 CONECT 45 43 114 CONECT 46 43 47 48 49 CONECT 47 46 115 116 117 CONECT 48 46 118 119 120 CONECT 49 46 121 122 123 CONECT 50 52 32 38 51 CONECT 51 50 124 125 126 CONECT 52 50 53 127 128 CONECT 53 24 52 129 130 CONECT 54 55 6 CONECT 55 58 54 56 131 CONECT 56 57 55 132 133 CONECT 57 56 134 CONECT 58 60 55 59 135 CONECT 59 58 136 CONECT 60 5 58 61 137 CONECT 61 60 138 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 4 CONECT 66 5 CONECT 67 6 CONECT 68 8 CONECT 69 9 CONECT 70 10 CONECT 71 11 CONECT 72 12 CONECT 73 13 CONECT 74 14 CONECT 75 14 CONECT 76 15 CONECT 77 17 CONECT 78 19 CONECT 79 20 CONECT 80 20 CONECT 81 21 CONECT 82 21 CONECT 83 23 CONECT 84 23 CONECT 85 23 CONECT 86 26 CONECT 87 26 CONECT 88 27 CONECT 89 27 CONECT 90 28 CONECT 91 30 CONECT 92 30 CONECT 93 30 CONECT 94 31 CONECT 95 31 CONECT 96 31 CONECT 97 35 CONECT 98 36 CONECT 99 36 CONECT 100 37 CONECT 101 37 CONECT 102 38 CONECT 103 39 CONECT 104 40 CONECT 105 40 CONECT 106 40 CONECT 107 41 CONECT 108 41 CONECT 109 42 CONECT 110 42 CONECT 111 44 CONECT 112 44 CONECT 113 44 CONECT 114 45 CONECT 115 47 CONECT 116 47 CONECT 117 47 CONECT 118 48 CONECT 119 48 CONECT 120 48 CONECT 121 49 CONECT 122 49 CONECT 123 49 CONECT 124 51 CONECT 125 51 CONECT 126 51 CONECT 127 52 CONECT 128 52 CONECT 129 53 CONECT 130 53 CONECT 131 55 CONECT 132 56 CONECT 133 56 CONECT 134 57 CONECT 135 58 CONECT 136 59 CONECT 137 60 CONECT 138 61 MASTER 0 0 0 0 0 0 0 0 138 0 286 0 END SMILES for NP0033377 (eryloside F5)[H]OC(=O)[C@@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] INCHI for NP0033377 (eryloside F5)InChI=1S/C46H77NO14/c1-23(13-19-45(10,57)41(3,4)5)25-15-20-46(40(55)56)27-11-12-30-42(6,7)31(16-17-43(30,8)26(27)14-18-44(25,46)9)60-39-37(36(54)34(52)29(22-49)59-39)61-38-32(47-24(2)50)35(53)33(51)28(21-48)58-38/h23,25,28-39,48-49,51-54,57H,11-22H2,1-10H3,(H,47,50)(H,55,56)/t23-,25-,28-,29-,30-,31+,32-,33-,34+,35-,36+,37-,38+,39+,43-,44-,45-,46-/m1/s1 3D Structure for NP0033377 (eryloside F5) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H77NO14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 868.1150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.53441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,7S,11R,14R,15R)-5-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,7S,11R,14R,15R)-5-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H77NO14/c1-23(13-19-45(10,57)41(3,4)5)25-15-20-46(40(55)56)27-11-12-30-42(6,7)31(16-17-43(30,8)26(27)14-18-44(25,46)9)60-39-37(36(54)34(52)29(22-49)59-39)61-38-32(47-24(2)50)35(53)33(51)28(21-48)58-38/h23,25,28-39,48-49,51-54,57H,11-22H2,1-10H3,(H,47,50)(H,55,56)/t23-,25-,28-,29-,30-,31+,32-,33-,34+,35-,36+,37-,38+,39+,43-,44-,45-,46-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XJDGQBYYBQOMDU-LWYMGIJXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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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