Showing NP-Card for Cytoglobosin H (NP0015993)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:05:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015993 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cytoglobosin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cytoglobosin H is found in Chaetomium globosum. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015993 (Cytoglobosin H)
Mrv1652307042107123D
80 84 0 0 0 0 999 V2000
3.1443 2.7186 2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7022 2.0228 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 0.7452 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -0.1473 0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6121 -0.9602 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -1.2225 0.3225 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4826 -1.2110 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -1.3916 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -1.6201 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8093 -3.0446 -0.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 -3.8429 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -3.2795 -1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7229 -4.3902 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -3.8839 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -2.1472 -1.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9144 -2.4702 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -0.7671 -1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0664 -0.1563 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4803 1.2662 -0.4519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3958 1.8123 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 2.6748 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 2.9476 2.3141 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 2.2793 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 2.2240 2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 1.4452 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9821 0.7357 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 0.8030 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 1.5654 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -0.2445 1.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -1.0581 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -1.8459 1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -0.6913 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7336 0.7203 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 1.3086 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 1.5205 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8672 2.7899 -1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3556 2.5958 -0.9281 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0263 3.4779 -1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 2.7856 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 3.8364 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 3.7052 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 2.1966 3.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 2.7528 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 0.2639 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 0.2917 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 -1.2835 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -1.7697 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 -0.2727 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -2.2377 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -0.9566 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 -1.0414 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -1.3440 -2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -1.7443 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -3.2504 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -4.0279 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -5.2015 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -3.9654 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -4.8635 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 -4.2478 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -2.1846 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -3.4176 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -2.7277 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -1.7154 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -0.0794 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -0.7029 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 1.8614 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 1.1797 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 3.0956 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 3.5703 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 2.7721 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 1.3978 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 0.1180 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 0.2380 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 0.2418 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 1.0057 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 1.8616 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 3.6585 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 3.0216 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 1.6106 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 4.2908 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 1 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
18 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
32 30 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
39 2 1 0 0 0 0
32 9 1 0 0 0 0
32 17 1 0 0 0 0
28 20 1 0 0 0 0
28 23 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 6 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 6 0 0 0
10 54 1 1 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 6 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
16 63 1 0 0 0 0
17 64 1 6 0 0 0
18 65 1 1 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
21 68 1 0 0 0 0
22 69 1 0 0 0 0
24 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
29 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 6 0 0 0
38 80 1 0 0 0 0
M END
3D MOL for NP0015993 (Cytoglobosin H)
RDKit 3D
80 84 0 0 0 0 0 0 0 0999 V2000
3.1443 2.7186 2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7022 2.0228 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 0.7452 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -0.1473 0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6121 -0.9602 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -1.2225 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 -1.2110 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -1.3916 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -1.6201 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8093 -3.0446 -0.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 -3.8429 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -3.2795 -1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7229 -4.3902 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -3.8839 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -2.1472 -1.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9144 -2.4702 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -0.7671 -1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0664 -0.1563 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4803 1.2662 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 1.8123 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 2.6748 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 2.9476 2.3141 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 2.2793 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 2.2240 2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 1.4452 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9821 0.7357 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 0.8030 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 1.5654 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -0.2445 1.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -1.0581 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -1.8459 1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -0.6913 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7336 0.7203 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 1.3086 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 1.5205 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 2.7899 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 2.5958 -0.9281 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0263 3.4779 -1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 2.7856 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 3.8364 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 3.7052 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 2.1966 3.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 2.7528 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 0.2639 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 0.2917 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 -1.2835 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -1.7697 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 -0.2727 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -2.2377 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -0.9566 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 -1.0414 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -1.3440 -2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -1.7443 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -3.2504 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -4.0279 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -5.2015 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -3.9654 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -4.8635 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 -4.2478 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -2.1846 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -3.4176 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -2.7277 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -1.7154 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -0.0794 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -0.7029 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 1.8614 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 1.1797 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 3.0956 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 3.5703 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 2.7721 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 1.3978 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 0.1180 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 0.2380 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 0.2418 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 1.0057 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 1.8616 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 3.6585 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 3.0216 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 1.6106 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 4.2908 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 1
12 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
18 29 1 0
29 30 1 0
30 31 2 0
32 30 1 1
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 2 0
39 2 1 0
32 9 1 0
32 17 1 0
28 20 1 0
28 23 1 0
1 41 1 0
1 42 1 0
1 43 1 0
3 44 1 0
4 45 1 6
5 46 1 0
5 47 1 0
5 48 1 0
6 49 1 0
6 50 1 0
7 51 1 0
8 52 1 0
9 53 1 6
10 54 1 1
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 0
15 60 1 6
16 61 1 0
16 62 1 0
16 63 1 0
17 64 1 6
18 65 1 1
19 66 1 0
19 67 1 0
21 68 1 0
22 69 1 0
24 70 1 0
25 71 1 0
26 72 1 0
27 73 1 0
29 74 1 0
35 75 1 0
35 76 1 0
36 77 1 0
36 78 1 0
37 79 1 6
38 80 1 0
M END
3D SDF for NP0015993 (Cytoglobosin H)
Mrv1652307042107123D
80 84 0 0 0 0 999 V2000
3.1443 2.7186 2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7022 2.0228 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 0.7452 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -0.1473 0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6121 -0.9602 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -1.2225 0.3225 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4826 -1.2110 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -1.3916 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -1.6201 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8093 -3.0446 -0.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 -3.8429 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -3.2795 -1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7229 -4.3902 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -3.8839 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -2.1472 -1.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9144 -2.4702 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -0.7671 -1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0664 -0.1563 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4803 1.2662 -0.4519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3958 1.8123 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 2.6748 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 2.9476 2.3141 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 2.2793 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 2.2240 2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 1.4452 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9821 0.7357 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 0.8030 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 1.5654 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -0.2445 1.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -1.0581 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -1.8459 1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -0.6913 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7336 0.7203 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 1.3086 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 1.5205 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8672 2.7899 -1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3556 2.5958 -0.9281 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0263 3.4779 -1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 2.7856 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 3.8364 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 3.7052 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 2.1966 3.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 2.7528 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 0.2639 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 0.2917 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 -1.2835 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -1.7697 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 -0.2727 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -2.2377 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -0.9566 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 -1.0414 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -1.3440 -2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -1.7443 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -3.2504 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -4.0279 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -5.2015 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -3.9654 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -4.8635 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 -4.2478 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -2.1846 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -3.4176 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -2.7277 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -1.7154 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -0.0794 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -0.7029 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 1.8614 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 1.1797 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 3.0956 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 3.5703 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 2.7721 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 1.3978 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 0.1180 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 0.2380 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 0.2418 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 1.0057 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 1.8616 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 3.6585 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 3.0216 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 1.6106 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 4.2908 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 1 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
18 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
32 30 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
39 2 1 0 0 0 0
32 9 1 0 0 0 0
32 17 1 0 0 0 0
28 20 1 0 0 0 0
28 23 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 6 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 6 0 0 0
10 54 1 1 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 6 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
16 63 1 0 0 0 0
17 64 1 6 0 0 0
18 65 1 1 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
21 68 1 0 0 0 0
22 69 1 0 0 0 0
24 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
29 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 6 0 0 0
38 80 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015993
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]2([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(\C([H])=C(/C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C(=O)[C@]22C(=O)N([H])[C@@]([H])(C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35,38,40H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14-/t17-,19-,22-,24-,25+,27-,29-,31-,32+/m0/s1
> <INCHI_KEY>
RDGPYVKATNNNKN-RWRZCWPTSA-N
> <FORMULA>
C32H40N2O6
> <MOLECULAR_WEIGHT>
548.68
> <EXACT_MASS>
548.288637016
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
59.36722113753268
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4S,5S,6S,10S,14R,17aR,17bR)-5,6,14-trihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1H,2H,3H,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-1,13,17-trione
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
3.168635601666667
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.629333677483316
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.079913892538531
> <JCHEM_PKA_STRONGEST_BASIC>
-2.3861742875026057
> <JCHEM_POLAR_SURFACE_AREA>
139.72
> <JCHEM_REFRACTIVITY>
153.49070000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S,6S,10S,14R,17aR,17bR)-5,6,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2H,3H,4H,6H,6aH,9H,10H,14H,15H,16H,17bH-cyclotrideca[e]isoindole-1,13,17-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015993 (Cytoglobosin H)
RDKit 3D
80 84 0 0 0 0 0 0 0 0999 V2000
3.1443 2.7186 2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7022 2.0228 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 0.7452 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -0.1473 0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6121 -0.9602 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -1.2225 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 -1.2110 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -1.3916 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -1.6201 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8093 -3.0446 -0.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 -3.8429 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -3.2795 -1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7229 -4.3902 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -3.8839 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -2.1472 -1.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9144 -2.4702 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 -0.7671 -1.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0664 -0.1563 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4803 1.2662 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 1.8123 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 2.6748 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 2.9476 2.3141 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 2.2793 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 2.2240 2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 1.4452 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9821 0.7357 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 0.8030 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 1.5654 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -0.2445 1.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -1.0581 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -1.8459 1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -0.6913 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7336 0.7203 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 1.3086 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 1.5205 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 2.7899 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 2.5958 -0.9281 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0263 3.4779 -1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 2.7856 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 3.8364 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 3.7052 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 2.1966 3.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 2.7528 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 0.2639 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 0.2917 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 -1.2835 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -1.7697 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 -0.2727 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -2.2377 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -0.9566 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 -1.0414 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -1.3440 -2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -1.7443 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -3.2504 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -4.0279 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -5.2015 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -3.9654 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -4.8635 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 -4.2478 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -2.1846 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -3.4176 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -2.7277 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -1.7154 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -0.0794 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -0.7029 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 1.8614 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 1.1797 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 3.0956 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 3.5703 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 2.7721 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 1.3978 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 0.1180 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 0.2380 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 0.2418 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 1.0057 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 1.8616 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 3.6585 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 3.0216 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 1.6106 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 4.2908 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 1
12 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
18 29 1 0
29 30 1 0
30 31 2 0
32 30 1 1
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 2 0
39 2 1 0
32 9 1 0
32 17 1 0
28 20 1 0
28 23 1 0
1 41 1 0
1 42 1 0
1 43 1 0
3 44 1 0
4 45 1 6
5 46 1 0
5 47 1 0
5 48 1 0
6 49 1 0
6 50 1 0
7 51 1 0
8 52 1 0
9 53 1 6
10 54 1 1
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 0
15 60 1 6
16 61 1 0
16 62 1 0
16 63 1 0
17 64 1 6
18 65 1 1
19 66 1 0
19 67 1 0
21 68 1 0
22 69 1 0
24 70 1 0
25 71 1 0
26 72 1 0
27 73 1 0
29 74 1 0
35 75 1 0
35 76 1 0
36 77 1 0
36 78 1 0
37 79 1 6
38 80 1 0
M END
PDB for NP0015993 (Cytoglobosin H)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.144 2.719 2.834 0.00 0.00 C+0 HETATM 2 C UNK 0 3.702 2.023 1.611 0.00 0.00 C+0 HETATM 3 C UNK 0 3.972 0.745 1.774 0.00 0.00 C+0 HETATM 4 C UNK 0 4.517 -0.147 0.759 0.00 0.00 C+0 HETATM 5 C UNK 0 5.612 -0.960 1.494 0.00 0.00 C+0 HETATM 6 C UNK 0 3.484 -1.222 0.323 0.00 0.00 C+0 HETATM 7 C UNK 0 3.483 -1.211 -1.117 0.00 0.00 C+0 HETATM 8 C UNK 0 2.397 -1.392 -1.806 0.00 0.00 C+0 HETATM 9 C UNK 0 1.099 -1.620 -1.262 0.00 0.00 C+0 HETATM 10 C UNK 0 0.809 -3.045 -0.771 0.00 0.00 C+0 HETATM 11 O UNK 0 1.629 -3.843 -1.615 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.654 -3.280 -1.012 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.723 -4.390 -2.087 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.312 -3.884 0.081 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.444 -2.147 -1.556 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.914 -2.470 -1.218 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.144 -0.767 -1.112 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.066 -0.156 -0.138 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.480 1.266 -0.452 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.396 1.812 0.562 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.044 2.675 1.575 0.00 0.00 C+0 HETATM 22 N UNK 0 -4.154 2.948 2.314 0.00 0.00 N+0 HETATM 23 C UNK 0 -5.217 2.279 1.800 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.548 2.224 2.179 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.429 1.445 1.451 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.982 0.736 0.365 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.660 0.803 0.006 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.745 1.565 0.700 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.315 -0.245 1.096 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.166 -1.058 0.869 0.00 0.00 C+0 HETATM 31 O UNK 0 0.211 -1.846 1.762 0.00 0.00 O+0 HETATM 32 C UNK 0 0.288 -0.691 -0.498 0.00 0.00 C+0 HETATM 33 C UNK 0 0.734 0.720 -0.440 0.00 0.00 C+0 HETATM 34 O UNK 0 0.711 1.309 0.646 0.00 0.00 O+0 HETATM 35 C UNK 0 1.219 1.521 -1.584 0.00 0.00 C+0 HETATM 36 C UNK 0 1.867 2.790 -1.071 0.00 0.00 C+0 HETATM 37 C UNK 0 3.356 2.596 -0.928 0.00 0.00 C+0 HETATM 38 O UNK 0 4.026 3.478 -1.820 0.00 0.00 O+0 HETATM 39 C UNK 0 3.880 2.786 0.416 0.00 0.00 C+0 HETATM 40 O UNK 0 4.638 3.836 0.540 0.00 0.00 O+0 HETATM 41 H UNK 0 3.649 3.705 2.876 0.00 0.00 H+0 HETATM 42 H UNK 0 3.459 2.197 3.763 0.00 0.00 H+0 HETATM 43 H UNK 0 2.058 2.753 2.843 0.00 0.00 H+0 HETATM 44 H UNK 0 3.774 0.264 2.759 0.00 0.00 H+0 HETATM 45 H UNK 0 5.048 0.292 -0.075 0.00 0.00 H+0 HETATM 46 H UNK 0 5.227 -1.284 2.470 0.00 0.00 H+0 HETATM 47 H UNK 0 5.897 -1.770 0.814 0.00 0.00 H+0 HETATM 48 H UNK 0 6.462 -0.273 1.605 0.00 0.00 H+0 HETATM 49 H UNK 0 3.808 -2.238 0.702 0.00 0.00 H+0 HETATM 50 H UNK 0 2.620 -0.957 0.887 0.00 0.00 H+0 HETATM 51 H UNK 0 4.475 -1.041 -1.604 0.00 0.00 H+0 HETATM 52 H UNK 0 2.611 -1.344 -2.927 0.00 0.00 H+0 HETATM 53 H UNK 0 0.517 -1.744 -2.277 0.00 0.00 H+0 HETATM 54 H UNK 0 1.173 -3.250 0.228 0.00 0.00 H+0 HETATM 55 H UNK 0 2.501 -4.028 -1.202 0.00 0.00 H+0 HETATM 56 H UNK 0 0.017 -5.202 -1.839 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.547 -3.965 -3.093 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.713 -4.864 -2.090 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.608 -4.248 0.669 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.445 -2.185 -2.690 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.148 -3.418 -1.791 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.040 -2.728 -0.167 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.598 -1.715 -1.620 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.122 -0.079 -2.011 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.013 -0.703 0.047 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.599 1.861 -0.664 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.037 1.180 -1.438 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.070 3.096 1.794 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.190 3.570 3.146 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.932 2.772 3.032 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.463 1.398 1.740 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.687 0.118 -0.211 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.298 0.238 -0.861 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.631 0.242 1.977 0.00 0.00 H+0 HETATM 75 H UNK 0 1.988 1.006 -2.204 0.00 0.00 H+0 HETATM 76 H UNK 0 0.386 1.862 -2.242 0.00 0.00 H+0 HETATM 77 H UNK 0 1.652 3.659 -1.748 0.00 0.00 H+0 HETATM 78 H UNK 0 1.372 3.022 -0.107 0.00 0.00 H+0 HETATM 79 H UNK 0 3.586 1.611 -1.304 0.00 0.00 H+0 HETATM 80 H UNK 0 3.478 4.291 -1.857 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 39 CONECT 3 2 4 44 CONECT 4 3 5 6 45 CONECT 5 4 46 47 48 CONECT 6 4 7 49 50 CONECT 7 6 8 51 CONECT 8 7 9 52 CONECT 9 8 10 32 53 CONECT 10 9 11 12 54 CONECT 11 10 55 CONECT 12 10 13 14 15 CONECT 13 12 56 57 58 CONECT 14 12 59 CONECT 15 12 16 17 60 CONECT 16 15 61 62 63 CONECT 17 15 18 32 64 CONECT 18 17 19 29 65 CONECT 19 18 20 66 67 CONECT 20 19 21 28 CONECT 21 20 22 68 CONECT 22 21 23 69 CONECT 23 22 24 28 CONECT 24 23 25 70 CONECT 25 24 26 71 CONECT 26 25 27 72 CONECT 27 26 28 73 CONECT 28 27 20 23 CONECT 29 18 30 74 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 9 17 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 75 76 CONECT 36 35 37 77 78 CONECT 37 36 38 39 79 CONECT 38 37 80 CONECT 39 37 40 2 CONECT 40 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 5 CONECT 49 6 CONECT 50 6 CONECT 51 7 CONECT 52 8 CONECT 53 9 CONECT 54 10 CONECT 55 11 CONECT 56 13 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 15 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 19 CONECT 68 21 CONECT 69 22 CONECT 70 24 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 29 CONECT 75 35 CONECT 76 35 CONECT 77 36 CONECT 78 36 CONECT 79 37 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0015993 (Cytoglobosin H)[H]O[C@@]1([H])[C@]2([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(\C([H])=C(/C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C(=O)[C@]22C(=O)N([H])[C@@]([H])(C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0015993 (Cytoglobosin H)InChI=1S/C32H40N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35,38,40H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14-/t17-,19-,22-,24-,25+,27-,29-,31-,32+/m0/s1 3D Structure for NP0015993 (Cytoglobosin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H40N2O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 548.6800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 548.28864 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S,5S,6S,10S,14R,17aR,17bR)-5,6,14-trihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1H,2H,3H,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-1,13,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S,5S,6S,10S,14R,17aR,17bR)-5,6,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2H,3H,4H,6H,6aH,9H,10H,14H,15H,16H,17bH-cyclotrideca[e]isoindole-1,13,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1[C@H]2[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@]22[C@@H](\C=C/C[C@H](C)\C=C(C)/C(=O)[C@H](O)CCC2=O)[C@H](O)[C@@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H40N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35,38,40H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14-/t17-,19-,22-,24-,25+,27-,29-,31-,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RDGPYVKATNNNKN-RWRZCWPTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023119 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
