Showing NP-Card for Trichoguizaibol G (NP0333499)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-06-25 10:25:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-06-25 11:08:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333499 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichoguizaibol G | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333499 (Trichoguizaibol G)
Mrv2104 03092312592D
100102 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
9.5638 11.6228 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 0 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
13.1121 29.7160 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
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
6 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
33 32 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
64 63 1 0 0 0 0
64 65 1 6 0 0 0
65 66 1 0 0 0 0
67 66 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
65 74 2 0 0 0 0
64 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
63 77 1 0 0 0 0
62 78 2 0 0 0 0
57 79 2 0 0 0 0
50 80 2 0 0 0 0
48 81 1 0 0 0 0
46 82 2 0 0 0 0
45 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
44 85 1 0 0 0 0
43 86 2 0 0 0 0
38 87 2 0 0 0 0
37 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
35 91 2 0 0 0 0
31 92 2 0 0 0 0
30 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
29 95 1 0 0 0 0
28 96 2 0 0 0 0
23 97 2 0 0 0 0
16 98 2 0 0 0 0
8 99 2 0 0 0 0
2100 2 0 0 0 0
M END
3D SDF for NP0333499 (Trichoguizaibol G)
Mrv2104 03092312592D
100102 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
9.5638 11.6228 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 0 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
13.1121 29.7160 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
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
6 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
33 32 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
64 63 1 0 0 0 0
64 65 1 6 0 0 0
65 66 1 0 0 0 0
67 66 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
65 74 2 0 0 0 0
64 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
63 77 1 0 0 0 0
62 78 2 0 0 0 0
57 79 2 0 0 0 0
50 80 2 0 0 0 0
48 81 1 0 0 0 0
46 82 2 0 0 0 0
45 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
44 85 1 0 0 0 0
43 86 2 0 0 0 0
38 87 2 0 0 0 0
37 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
35 91 2 0 0 0 0
31 92 2 0 0 0 0
30 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
29 95 1 0 0 0 0
28 96 2 0 0 0 0
23 97 2 0 0 0 0
16 98 2 0 0 0 0
8 99 2 0 0 0 0
2100 2 0 0 0 0
M END
> <DATABASE_ID>
NP0333499
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)(NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](CC(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/C69H119N15O16/c1-21-69(20,77-42(11)86)61(97)74-44(28-29-50(70)87)53(89)73-45(34-38(4)5)54(90)78-66(14,15)62(98)82-30-22-25-47(82)56(92)71-41(10)52(88)76-51(40(8)9)59(95)81-68(18,19)64(100)84-32-24-27-49(84)58(94)80-65(12,13)60(96)75-46(35-39(6)7)55(91)79-67(16,17)63(99)83-31-23-26-48(83)57(93)72-43(36-85)33-37(2)3/h37-41,43-49,51,85H,21-36H2,1-20H3,(H2,70,87)(H,71,92)(H,72,93)(H,73,89)(H,74,97)(H,75,96)(H,76,88)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,95)/t41-,43-,44-,45+,46+,47+,48+,49+,51+,69?/m1/s1
> <INCHI_KEY>
FQELOSIEOIVEHQ-AOEOLCINSA-N
> <FORMULA>
C69H119N15O16
> <MOLECULAR_WEIGHT>
1414.8
> <EXACT_MASS>
1413.895922812
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
152.46190375829616
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylbutanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-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>
-1.0608052853333323
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.785958086378603
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.433103460333216
> <JCHEM_POLAR_SURFACE_AREA>
444.3499999999999
> <JCHEM_REFRACTIVITY>
368.7267000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylbutanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-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 NP0333499 (Trichoguizaibol G)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 17.852 21.696 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.144 21.341 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 21.624 21.768 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 21.994 23.263 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 20.884 24.331 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 19.405 23.904 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 18.295 24.972 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 16.815 24.545 0.000 0.00 0.00 N+0 HETATM 15 O UNK 0 18.665 26.467 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 23.473 23.690 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 23.843 25.185 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 25.323 25.612 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 26.433 24.545 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 27.912 24.972 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 28.282 26.467 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 29.022 23.904 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 25.693 27.107 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 27.172 27.535 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 27.542 29.029 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 29.037 28.660 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.047 29.399 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 27.912 30.524 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 29.392 30.951 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 29.916 32.400 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.052 33.675 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 29.725 35.060 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 28.862 36.335 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.326 36.225 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.534 37.721 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 28.671 38.996 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 29.343 40.381 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 28.480 41.656 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 29.153 43.042 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 28.289 44.317 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 29.564 45.180 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.014 43.453 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 27.426 45.592 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 28.098 46.977 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 27.373 48.336 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.848 48.547 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 25.268 49.974 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 26.214 51.189 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.429 50.244 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 27.160 52.405 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 26.581 53.832 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 27.527 55.047 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 26.947 56.474 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.422 56.685 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 24.476 55.470 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 24.842 58.112 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 29.052 54.835 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 29.631 53.408 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 31.157 53.197 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.945 51.671 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 31.368 54.722 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 32.682 52.985 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 33.262 51.558 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 34.757 51.188 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 35.935 52.180 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 35.664 53.696 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 36.842 54.688 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 36.572 56.205 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 37.750 57.197 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 37.480 58.713 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 39.198 56.672 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 38.290 54.164 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 39.468 55.156 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 37.383 51.656 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 34.867 49.652 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 33.440 49.073 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 32.448 50.251 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 33.628 54.200 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 29.998 56.050 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 28.686 52.193 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 24.999 52.135 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 24.902 47.332 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 28.441 49.445 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 29.826 48.773 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 29.615 47.247 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 25.890 45.482 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 26.944 41.546 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 30.880 40.491 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 31.552 41.877 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 31.743 39.216 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 31.070 37.831 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 27.516 33.565 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 31.455 32.349 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 31.882 30.869 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 30.607 30.006 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 26.803 31.592 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 24.583 28.175 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 24.583 22.623 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 19.035 22.409 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 16.815 18.992 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 100 CONECT 3 2 4 CONECT 4 3 5 6 8 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 CONECT 8 4 9 99 CONECT 9 8 10 CONECT 10 9 11 16 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 10 17 98 CONECT 17 16 18 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 18 24 97 CONECT 24 23 25 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 29 96 CONECT 29 28 30 95 CONECT 30 29 31 93 CONECT 31 30 32 92 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 91 CONECT 36 35 37 CONECT 37 36 38 88 CONECT 38 37 39 87 CONECT 39 38 40 CONECT 40 39 41 42 43 CONECT 41 40 CONECT 42 40 CONECT 43 40 44 86 CONECT 44 43 45 85 CONECT 45 44 46 83 CONECT 46 45 47 82 CONECT 47 46 48 CONECT 48 47 49 50 81 CONECT 49 48 CONECT 50 48 51 80 CONECT 51 50 52 CONECT 52 51 53 57 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 52 58 79 CONECT 58 57 59 CONECT 59 58 60 61 62 CONECT 60 59 CONECT 61 59 CONECT 62 59 63 78 CONECT 63 62 64 77 CONECT 64 63 65 75 CONECT 65 64 66 74 CONECT 66 65 67 CONECT 67 66 68 72 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 67 73 CONECT 73 72 CONECT 74 65 CONECT 75 64 76 CONECT 76 75 77 CONECT 77 76 63 CONECT 78 62 CONECT 79 57 CONECT 80 50 CONECT 81 48 CONECT 82 46 CONECT 83 45 84 CONECT 84 83 85 CONECT 85 84 44 CONECT 86 43 CONECT 87 38 CONECT 88 37 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 35 CONECT 92 31 CONECT 93 30 94 CONECT 94 93 95 CONECT 95 94 29 CONECT 96 28 CONECT 97 23 CONECT 98 16 CONECT 99 8 CONECT 100 2 MASTER 0 0 0 0 0 0 0 0 100 0 204 0 END SMILES for NP0333499 (Trichoguizaibol G)CCC(C)(NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CC(C)C INCHI for NP0333499 (Trichoguizaibol G)InChI=1S/C69H119N15O16/c1-21-69(20,77-42(11)86)61(97)74-44(28-29-50(70)87)53(89)73-45(34-38(4)5)54(90)78-66(14,15)62(98)82-30-22-25-47(82)56(92)71-41(10)52(88)76-51(40(8)9)59(95)81-68(18,19)64(100)84-32-24-27-49(84)58(94)80-65(12,13)60(96)75-46(35-39(6)7)55(91)79-67(16,17)63(99)83-31-23-26-48(83)57(93)72-43(36-85)33-37(2)3/h37-41,43-49,51,85H,21-36H2,1-20H3,(H2,70,87)(H,71,92)(H,72,93)(H,73,89)(H,74,97)(H,75,96)(H,76,88)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,95)/t41-,43-,44-,45+,46+,47+,48+,49+,51+,69?/m1/s1 3D Structure for NP0333499 (Trichoguizaibol G) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H119N15O16 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1414.8000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1413.89592 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-acetamido-2-methylbutanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-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-methylbutanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-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 | CCC(C)(NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](CC(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/C69H119N15O16/c1-21-69(20,77-42(11)86)61(97)74-44(28-29-50(70)87)53(89)73-45(34-38(4)5)54(90)78-66(14,15)62(98)82-30-22-25-47(82)56(92)71-41(10)52(88)76-51(40(8)9)59(95)81-68(18,19)64(100)84-32-24-27-49(84)58(94)80-65(12,13)60(96)75-46(35-39(6)7)55(91)79-67(16,17)63(99)83-31-23-26-48(83)57(93)72-43(36-85)33-37(2)3/h37-41,43-49,51,85H,21-36H2,1-20H3,(H2,70,87)(H,71,92)(H,72,93)(H,73,89)(H,74,97)(H,75,96)(H,76,88)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,95)/t41-,43-,44-,45+,46+,47+,48+,49+,51+,69?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FQELOSIEOIVEHQ-AOEOLCINSA-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
