Showing NP-Card for Trichoguizaibol E (NP0333497)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-06-25 10:09:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-06-27 00:05:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333497 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichoguizaibol E | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333497 (Trichoguizaibol E)
Mrv2104 03092312442D
99101 0 0 1 0 999 V2000
9.4045 8.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 9.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3953 9.8311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5935 10.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3943 10.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7926 10.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7916 11.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5843 11.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7824 12.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1880 13.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3953 12.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8008 13.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 13.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9990 14.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5751 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7732 13.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5659 13.7210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1603 13.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9530 13.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1511 14.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5474 12.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7640 14.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5567 14.7506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7548 15.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5557 15.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9540 15.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9530 16.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7456 16.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0264 17.3569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5638 18.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9242 18.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4616 19.4653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6387 19.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8219 20.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3594 20.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7197 21.6327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2572 22.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6175 23.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1550 23.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8381 24.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4718 23.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6924 24.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0527 25.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6641 25.8942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8470 26.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5365 26.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0433 27.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6943 26.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5501 28.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2397 28.8383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7464 29.4893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4360 30.2537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6188 30.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3084 31.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9428 30.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5636 29.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8740 28.6116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6912 28.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5778 27.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8045 29.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5084 28.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8188 27.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6196 27.4223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2507 27.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1059 28.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7370 29.2974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5923 30.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2233 30.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 31.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9991 30.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5127 29.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1438 29.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0264 27.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6786 26.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9143 26.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3828 26.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0151 29.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0703 30.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3672 27.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3923 27.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3402 25.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2362 26.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9783 26.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8650 25.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8695 24.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4343 22.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5426 21.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9030 22.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0052 21.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6448 20.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7409 17.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8509 17.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0797 16.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3966 16.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3585 16.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1695 15.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1695 12.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1972 12.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 10.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
17 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
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 55 1 6 0 0 0
51 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
63 62 1 0 0 0 0
63 64 1 6 0 0 0
64 65 1 0 0 0 0
66 65 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
64 73 2 0 0 0 0
63 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
62 76 1 0 0 0 0
61 77 2 0 0 0 0
56 78 2 0 0 0 0
49 79 2 0 0 0 0
47 80 1 0 0 0 0
45 81 2 0 0 0 0
44 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
43 84 1 0 0 0 0
42 85 2 0 0 0 0
37 86 2 0 0 0 0
36 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
34 90 2 0 0 0 0
30 91 2 0 0 0 0
29 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
28 94 1 0 0 0 0
27 95 2 0 0 0 0
22 96 2 0 0 0 0
15 97 2 0 0 0 0
7 98 2 0 0 0 0
2 99 2 0 0 0 0
M END
3D SDF for NP0333497 (Trichoguizaibol E)
Mrv2104 03092312442D
99101 0 0 1 0 999 V2000
9.4045 8.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 9.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3953 9.8311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5935 10.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3943 10.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7926 10.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7916 11.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5843 11.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7824 12.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1880 13.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3953 12.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8008 13.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 13.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9990 14.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5751 12.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7732 13.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5659 13.7210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1603 13.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9530 13.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1511 14.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5474 12.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7640 14.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5567 14.7506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7548 15.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5557 15.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9540 15.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9530 16.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7456 16.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0264 17.3569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5638 18.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9242 18.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4616 19.4653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6387 19.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8219 20.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3594 20.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7197 21.6327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2572 22.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6175 23.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1550 23.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8381 24.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4718 23.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6924 24.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0527 25.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6641 25.8942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8470 26.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5365 26.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0433 27.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6943 26.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5501 28.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2397 28.8383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7464 29.4893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4360 30.2537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6188 30.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3084 31.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9428 30.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5636 29.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8740 28.6116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6912 28.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5778 27.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8045 29.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5084 28.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8188 27.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6196 27.4223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2507 27.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1059 28.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7370 29.2974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5923 30.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2233 30.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 31.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9991 30.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5127 29.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1438 29.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0264 27.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6786 26.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9143 26.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3828 26.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0151 29.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0703 30.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3672 27.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3923 27.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3402 25.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2362 26.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9783 26.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8650 25.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8695 24.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4343 22.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5426 21.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9030 22.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0052 21.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6448 20.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7409 17.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8509 17.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0797 16.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3966 16.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3585 16.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1695 15.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1695 12.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1972 12.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 10.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
17 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
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 55 1 6 0 0 0
51 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
63 62 1 0 0 0 0
63 64 1 6 0 0 0
64 65 1 0 0 0 0
66 65 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
64 73 2 0 0 0 0
63 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
62 76 1 0 0 0 0
61 77 2 0 0 0 0
56 78 2 0 0 0 0
49 79 2 0 0 0 0
47 80 1 0 0 0 0
45 81 2 0 0 0 0
44 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
43 84 1 0 0 0 0
42 85 2 0 0 0 0
37 86 2 0 0 0 0
36 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
34 90 2 0 0 0 0
30 91 2 0 0 0 0
29 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
28 94 1 0 0 0 0
27 95 2 0 0 0 0
22 96 2 0 0 0 0
15 97 2 0 0 0 0
7 98 2 0 0 0 0
2 99 2 0 0 0 0
M END
> <DATABASE_ID>
NP0333497
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C68H117N15O16/c1-21-39(8)50(58(94)80-68(19,20)62(98)82-31-23-26-46(82)55(91)71-42(35-84)33-36(2)3)75-60(96)65(13,14)78-56(92)47-27-24-32-83(47)63(99)67(17,18)79-57(93)49(38(6)7)74-51(87)40(9)70-54(90)45-25-22-30-81(45)61(97)66(15,16)77-53(89)44(34-37(4)5)72-52(88)43(28-29-48(69)86)73-59(95)64(11,12)76-41(10)85/h36-40,42-47,49-50,84H,21-35H2,1-20H3,(H2,69,86)(H,70,90)(H,71,91)(H,72,88)(H,73,95)(H,74,87)(H,75,96)(H,76,85)(H,77,89)(H,78,92)(H,79,93)(H,80,94)/t39-,40+,42+,43+,44-,45-,46-,47-,49-,50-/m0/s1
> <INCHI_KEY>
XJXIQDGSIIREBY-SXMSIMPNSA-N
> <FORMULA>
C68H117N15O16
> <MOLECULAR_WEIGHT>
1400.773
> <EXACT_MASS>
1399.880272747
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
150.54255820818221
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide
> <JCHEM_LOGP>
-1.5053739503333312
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.798908745615956
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.435847913900137
> <JCHEM_POLAR_SURFACE_AREA>
444.3499999999999
> <JCHEM_REFRACTIVITY>
364.1257000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333497 (Trichoguizaibol E)HEADER PROTEIN 09-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-MAR-23 0 HETATM 1 C UNK 0 17.555 16.429 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 17.925 17.924 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 19.405 18.351 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 19.774 19.846 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 21.269 19.476 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.280 20.216 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.144 21.341 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 21.624 21.768 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 21.994 23.263 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 20.884 24.331 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 19.405 23.904 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.295 24.972 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 16.815 24.545 0.000 0.00 0.00 N+0 HETATM 14 O UNK 0 18.665 26.467 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 23.473 23.690 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 23.843 25.185 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 25.323 25.612 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 26.433 24.545 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 27.912 24.972 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 28.282 26.467 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 29.022 23.904 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 25.693 27.107 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 27.172 27.535 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 27.542 29.029 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 29.037 28.660 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 26.047 29.399 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 27.912 30.524 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 29.392 30.951 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 29.916 32.400 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.052 33.675 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 29.725 35.060 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 28.862 36.335 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 27.326 36.225 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.534 37.721 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 28.671 38.996 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 29.343 40.381 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 28.480 41.656 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 29.153 43.042 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 28.289 44.317 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.564 45.180 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 27.014 43.453 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.426 45.592 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 28.098 46.977 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 27.373 48.336 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 25.848 48.547 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 25.268 49.974 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 26.214 51.189 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 27.429 50.244 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.160 52.405 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 26.581 53.832 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 27.527 55.047 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.947 56.474 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 25.422 56.685 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 24.842 58.112 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 27.893 57.689 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 29.052 54.835 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 29.631 53.408 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 31.157 53.197 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 30.945 51.671 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 31.368 54.722 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 32.682 52.985 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 33.262 51.558 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 34.757 51.188 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 35.935 52.180 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 35.664 53.696 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 36.842 54.688 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 36.572 56.205 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 37.750 57.197 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 37.480 58.713 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 39.198 56.672 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 38.290 54.164 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 39.468 55.156 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 37.383 51.656 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 34.867 49.652 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 33.440 49.073 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 32.448 50.251 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 33.628 54.200 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 29.998 56.050 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 28.686 52.193 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 24.999 52.135 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 24.902 47.332 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 28.441 49.445 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 29.826 48.773 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 29.615 47.247 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 25.890 45.482 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 26.944 41.546 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 30.880 40.491 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 31.552 41.877 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 31.743 39.216 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 31.070 37.831 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 27.516 33.565 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 31.455 32.349 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 31.882 30.869 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 30.607 30.006 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 26.803 31.592 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 24.583 28.175 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 24.583 22.623 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 19.035 22.409 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 16.815 18.992 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 99 CONECT 3 2 4 CONECT 4 3 5 6 7 CONECT 5 4 CONECT 6 4 CONECT 7 4 8 98 CONECT 8 7 9 CONECT 9 8 10 15 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 9 16 97 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 17 23 96 CONECT 23 22 24 CONECT 24 23 25 26 27 CONECT 25 24 CONECT 26 24 CONECT 27 24 28 95 CONECT 28 27 29 94 CONECT 29 28 30 92 CONECT 30 29 31 91 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 90 CONECT 35 34 36 CONECT 36 35 37 87 CONECT 37 36 38 86 CONECT 38 37 39 CONECT 39 38 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 43 85 CONECT 43 42 44 84 CONECT 44 43 45 82 CONECT 45 44 46 81 CONECT 46 45 47 CONECT 47 46 48 49 80 CONECT 48 47 CONECT 49 47 50 79 CONECT 50 49 51 CONECT 51 50 52 56 CONECT 52 51 53 55 CONECT 53 52 54 CONECT 54 53 CONECT 55 52 CONECT 56 51 57 78 CONECT 57 56 58 CONECT 58 57 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 62 77 CONECT 62 61 63 76 CONECT 63 62 64 74 CONECT 64 63 65 73 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 66 72 CONECT 72 71 CONECT 73 64 CONECT 74 63 75 CONECT 75 74 76 CONECT 76 75 62 CONECT 77 61 CONECT 78 56 CONECT 79 49 CONECT 80 47 CONECT 81 45 CONECT 82 44 83 CONECT 83 82 84 CONECT 84 83 43 CONECT 85 42 CONECT 86 37 CONECT 87 36 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 34 CONECT 91 30 CONECT 92 29 93 CONECT 93 92 94 CONECT 94 93 28 CONECT 95 27 CONECT 96 22 CONECT 97 15 CONECT 98 7 CONECT 99 2 MASTER 0 0 0 0 0 0 0 0 99 0 202 0 END SMILES for NP0333497 (Trichoguizaibol E)CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CC(C)C INCHI for NP0333497 (Trichoguizaibol E)InChI=1S/C68H117N15O16/c1-21-39(8)50(58(94)80-68(19,20)62(98)82-31-23-26-46(82)55(91)71-42(35-84)33-36(2)3)75-60(96)65(13,14)78-56(92)47-27-24-32-83(47)63(99)67(17,18)79-57(93)49(38(6)7)74-51(87)40(9)70-54(90)45-25-22-30-81(45)61(97)66(15,16)77-53(89)44(34-37(4)5)72-52(88)43(28-29-48(69)86)73-59(95)64(11,12)76-41(10)85/h36-40,42-47,49-50,84H,21-35H2,1-20H3,(H2,69,86)(H,70,90)(H,71,91)(H,72,88)(H,73,95)(H,74,87)(H,75,96)(H,76,85)(H,77,89)(H,78,92)(H,79,93)(H,80,94)/t39-,40+,42+,43+,44-,45-,46-,47-,49-,50-/m0/s1 3D Structure for NP0333497 (Trichoguizaibol E) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H117N15O16 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1400.7730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1399.88027 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H117N15O16/c1-21-39(8)50(58(94)80-68(19,20)62(98)82-31-23-26-46(82)55(91)71-42(35-84)33-36(2)3)75-60(96)65(13,14)78-56(92)47-27-24-32-83(47)63(99)67(17,18)79-57(93)49(38(6)7)74-51(87)40(9)70-54(90)45-25-22-30-81(45)61(97)66(15,16)77-53(89)44(34-37(4)5)72-52(88)43(28-29-48(69)86)73-59(95)64(11,12)76-41(10)85/h36-40,42-47,49-50,84H,21-35H2,1-20H3,(H2,69,86)(H,70,90)(H,71,91)(H,72,88)(H,73,95)(H,74,87)(H,75,96)(H,76,85)(H,77,89)(H,78,92)(H,79,93)(H,80,94)/t39-,40+,42+,43+,44-,45-,46-,47-,49-,50-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XJXIQDGSIIREBY-SXMSIMPNSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
