Showing NP-Card for Kobiin (NP0023608)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:40:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kobiin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kobiin belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Kobiin is found in Gelasinospora and Neurospora kobi. Kobiin was first documented in 1998 (PMID: 9501458). Based on a literature review very few articles have been published on Kobiin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0023608 (Kobiin)
Mrv1652306242120433D
68 69 0 0 0 0 999 V2000
2.4082 3.8740 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 3.0300 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 2.4367 -1.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0135 1.8411 -1.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9230 1.3590 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 0.0860 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -0.3393 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -0.8661 -0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0557 -1.7141 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4853 -2.9804 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -1.9152 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -2.3040 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -2.4361 -2.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2800 -2.1285 -3.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -2.6568 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -1.8124 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -0.4164 0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0029 -0.1242 0.7914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7618 -1.0869 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3827 -1.3812 2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -2.3329 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 1.2352 1.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0414 2.0089 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 1.8652 0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0902 0.7184 -0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7249 0.9858 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 1.1973 -0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4180 2.7149 -0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7881 4.3078 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 4.1320 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.7265 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 3.2901 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 2.6747 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 1.1007 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 2.0283 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -1.3497 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -0.3256 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 0.3478 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 -0.3586 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 -1.5571 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -1.2407 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -3.0474 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -1.7054 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -3.4713 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -1.7708 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -2.9534 -4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 -3.7912 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -2.3912 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -0.1283 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -0.0267 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 -0.5868 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 -0.9754 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -2.5012 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -1.0096 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -2.4140 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -3.2789 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5610 -2.3874 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 1.1415 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 1.4356 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 2.1312 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 2.7388 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 1.8494 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 0.1408 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 1.2871 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 0.7926 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 1.0478 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 3.3106 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 2.9295 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 2 0 0 0 0
16 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
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 2 1 0 0 0 0
25 17 1 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 35 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 1 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 1 0 0 0
18 50 1 6 0 0 0
19 51 1 1 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 1 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M END
3D MOL for NP0023608 (Kobiin)
RDKit 3D
68 69 0 0 0 0 0 0 0 0999 V2000
2.4082 3.8740 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 3.0300 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 2.4367 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 1.8411 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 1.3590 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 0.0860 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -0.3393 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -0.8661 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 -1.7141 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4853 -2.9804 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -1.9152 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -2.3040 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -2.4361 -2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -2.1285 -3.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -2.6568 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -1.8124 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -0.4164 0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0029 -0.1242 0.7914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7618 -1.0869 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3827 -1.3812 2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -2.3329 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 1.2352 1.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0414 2.0089 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 1.8652 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 0.7184 -0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7249 0.9858 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 1.1973 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 2.7149 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 4.3078 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 4.1320 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.7265 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 3.2901 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 2.6747 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 1.1007 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 2.0283 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -1.3497 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -0.3256 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 0.3478 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 -0.3586 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 -1.5571 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -1.2407 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -3.0474 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -1.7054 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -3.4713 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -1.7708 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -2.9534 -4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 -3.7912 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -2.3912 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -0.1283 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -0.0267 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 -0.5868 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 -0.9754 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -2.5012 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -1.0096 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -2.4140 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -3.2789 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5610 -2.3874 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 1.1415 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 1.4356 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 2.1312 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 2.7388 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 1.8494 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 0.1408 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 1.2871 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 0.7926 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 1.0478 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 3.3106 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 2.9295 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 6
25 27 1 0
27 28 1 0
28 2 1 0
25 17 1 0
1 29 1 0
1 30 1 0
3 31 1 0
3 32 1 0
4 33 1 0
4 34 1 0
5 35 1 0
7 36 1 0
7 37 1 0
7 38 1 0
8 39 1 0
8 40 1 0
9 41 1 1
10 42 1 0
11 43 1 0
13 44 1 0
13 45 1 0
14 46 1 0
15 47 1 0
16 48 1 0
17 49 1 1
18 50 1 6
19 51 1 1
20 52 1 0
20 53 1 0
20 54 1 0
21 55 1 0
21 56 1 0
21 57 1 0
22 58 1 1
23 59 1 0
24 60 1 0
24 61 1 0
26 62 1 0
26 63 1 0
26 64 1 0
27 65 1 0
27 66 1 0
28 67 1 0
28 68 1 0
M END
3D SDF for NP0023608 (Kobiin)
Mrv1652306242120433D
68 69 0 0 0 0 999 V2000
2.4082 3.8740 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 3.0300 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 2.4367 -1.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0135 1.8411 -1.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9230 1.3590 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 0.0860 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -0.3393 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -0.8661 -0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0557 -1.7141 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4853 -2.9804 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -1.9152 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -2.3040 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -2.4361 -2.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2800 -2.1285 -3.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -2.6568 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -1.8124 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -0.4164 0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0029 -0.1242 0.7914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7618 -1.0869 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3827 -1.3812 2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -2.3329 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 1.2352 1.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0414 2.0089 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 1.8652 0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0902 0.7184 -0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7249 0.9858 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 1.1973 -0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4180 2.7149 -0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7881 4.3078 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 4.1320 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.7265 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 3.2901 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 2.6747 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 1.1007 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 2.0283 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -1.3497 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -0.3256 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 0.3478 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 -0.3586 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 -1.5571 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -1.2407 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -3.0474 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -1.7054 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -3.4713 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -1.7708 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -2.9534 -4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 -3.7912 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -2.3912 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -0.1283 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -0.0267 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 -0.5868 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 -0.9754 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -2.5012 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -1.0096 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -2.4140 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -3.2789 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5610 -2.3874 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 1.1415 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 1.4356 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 2.1312 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 2.7388 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 1.8494 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 0.1408 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 1.2871 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 0.7926 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 1.0478 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 3.3106 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 2.9295 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 2 0 0 0 0
16 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
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 2 1 0 0 0 0
25 17 1 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 35 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 1 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 1 0 0 0
18 50 1 6 0 0 0
19 51 1 1 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 1 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023608
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])/C1=C([H])/[C@@]([H])(O[H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])/C([H])=C\1/[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3/b10-9-,19-8-,20-14+/t21-,22+,23+,24+,25+/m0/s1
> <INCHI_KEY>
INZNBTRIPSMDBL-UCARPSNNSA-N
> <FORMULA>
C25H40O3
> <MOLECULAR_WEIGHT>
388.592
> <EXACT_MASS>
388.297745148
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
45.9210767605755
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R,3aR,8S,16aR)-6-(hydroxymethyl)-10,16a-dimethyl-14-methylidene-3-(propan-2-yl)-1H,2H,3H,3aH,8H,9H,12H,13H,14H,15H,16H,16aH-cyclopenta[15]annulene-2,8-diol
> <ALOGPS_LOGP>
3.58
> <JCHEM_LOGP>
4.062048745666668
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.30430597432592
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.630798547581314
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6584065591773761
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
120.20689999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,3aR,8S,16aR)-6-(hydroxymethyl)-3-isopropyl-10,16a-dimethyl-14-methylidene-1H,2H,3H,3aH,8H,9H,12H,13H,15H,16H-cyclopenta[15]annulene-2,8-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023608 (Kobiin)
RDKit 3D
68 69 0 0 0 0 0 0 0 0999 V2000
2.4082 3.8740 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 3.0300 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 2.4367 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 1.8411 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 1.3590 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 0.0860 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -0.3393 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -0.8661 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 -1.7141 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4853 -2.9804 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -1.9152 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -2.3040 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -2.4361 -2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -2.1285 -3.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -2.6568 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -1.8124 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -0.4164 0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0029 -0.1242 0.7914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7618 -1.0869 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3827 -1.3812 2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -2.3329 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 1.2352 1.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0414 2.0089 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 1.8652 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 0.7184 -0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7249 0.9858 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 1.1973 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 2.7149 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 4.3078 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 4.1320 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.7265 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 3.2901 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 2.6747 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 1.1007 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 2.0283 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -1.3497 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -0.3256 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 0.3478 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 -0.3586 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 -1.5571 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -1.2407 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -3.0474 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -1.7054 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -3.4713 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -1.7708 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -2.9534 -4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 -3.7912 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -2.3912 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -0.1283 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -0.0267 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 -0.5868 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 -0.9754 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -2.5012 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -1.0096 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -2.4140 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -3.2789 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5610 -2.3874 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 1.1415 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 1.4356 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 2.1312 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 2.7388 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 1.8494 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 0.1408 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 1.2871 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 0.7926 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 1.0478 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 3.3106 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 2.9295 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 6
25 27 1 0
27 28 1 0
28 2 1 0
25 17 1 0
1 29 1 0
1 30 1 0
3 31 1 0
3 32 1 0
4 33 1 0
4 34 1 0
5 35 1 0
7 36 1 0
7 37 1 0
7 38 1 0
8 39 1 0
8 40 1 0
9 41 1 1
10 42 1 0
11 43 1 0
13 44 1 0
13 45 1 0
14 46 1 0
15 47 1 0
16 48 1 0
17 49 1 1
18 50 1 6
19 51 1 1
20 52 1 0
20 53 1 0
20 54 1 0
21 55 1 0
21 56 1 0
21 57 1 0
22 58 1 1
23 59 1 0
24 60 1 0
24 61 1 0
26 62 1 0
26 63 1 0
26 64 1 0
27 65 1 0
27 66 1 0
28 67 1 0
28 68 1 0
M END
PDB for NP0023608 (Kobiin)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 2.408 3.874 0.281 0.00 0.00 C+0 HETATM 2 C UNK 0 1.892 3.030 -0.587 0.00 0.00 C+0 HETATM 3 C UNK 0 2.734 2.437 -1.632 0.00 0.00 C+0 HETATM 4 C UNK 0 4.013 1.841 -1.092 0.00 0.00 C+0 HETATM 5 C UNK 0 3.923 1.359 0.291 0.00 0.00 C+0 HETATM 6 C UNK 0 3.576 0.086 0.532 0.00 0.00 C+0 HETATM 7 C UNK 0 3.502 -0.339 1.954 0.00 0.00 C+0 HETATM 8 C UNK 0 3.277 -0.866 -0.567 0.00 0.00 C+0 HETATM 9 C UNK 0 2.056 -1.714 -0.279 0.00 0.00 C+0 HETATM 10 O UNK 0 2.485 -2.980 0.215 0.00 0.00 O+0 HETATM 11 C UNK 0 1.229 -1.915 -1.495 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.044 -2.304 -1.476 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.638 -2.436 -2.844 0.00 0.00 C+0 HETATM 14 O UNK 0 0.280 -2.128 -3.854 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.729 -2.657 -0.288 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.283 -1.812 0.526 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.459 -0.416 0.616 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.003 -0.124 0.791 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.762 -1.087 1.559 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.383 -1.381 2.954 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.080 -2.333 0.772 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.905 1.235 1.398 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.041 2.009 1.192 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.678 1.865 0.746 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.090 0.718 -0.156 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.725 0.986 -1.483 0.00 0.00 C+0 HETATM 27 C UNK 0 0.358 1.197 -0.207 0.00 0.00 C+0 HETATM 28 C UNK 0 0.418 2.715 -0.464 0.00 0.00 C+0 HETATM 29 H UNK 0 1.788 4.308 1.047 0.00 0.00 H+0 HETATM 30 H UNK 0 3.455 4.132 0.218 0.00 0.00 H+0 HETATM 31 H UNK 0 2.202 1.726 -2.290 0.00 0.00 H+0 HETATM 32 H UNK 0 3.007 3.290 -2.326 0.00 0.00 H+0 HETATM 33 H UNK 0 4.778 2.675 -1.102 0.00 0.00 H+0 HETATM 34 H UNK 0 4.441 1.101 -1.809 0.00 0.00 H+0 HETATM 35 H UNK 0 4.137 2.028 1.105 0.00 0.00 H+0 HETATM 36 H UNK 0 3.939 -1.350 2.110 0.00 0.00 H+0 HETATM 37 H UNK 0 2.487 -0.326 2.361 0.00 0.00 H+0 HETATM 38 H UNK 0 4.109 0.348 2.598 0.00 0.00 H+0 HETATM 39 H UNK 0 3.061 -0.359 -1.528 0.00 0.00 H+0 HETATM 40 H UNK 0 4.143 -1.557 -0.645 0.00 0.00 H+0 HETATM 41 H UNK 0 1.544 -1.241 0.563 0.00 0.00 H+0 HETATM 42 H UNK 0 3.478 -3.047 0.125 0.00 0.00 H+0 HETATM 43 H UNK 0 1.774 -1.705 -2.439 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.015 -3.471 -2.985 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.494 -1.771 -3.052 0.00 0.00 H+0 HETATM 46 H UNK 0 0.770 -2.953 -4.100 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.870 -3.791 -0.068 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.726 -2.391 1.423 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.120 -0.128 1.676 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.461 -0.027 -0.215 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.811 -0.587 1.659 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.095 -0.975 3.701 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.438 -2.501 3.099 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.387 -1.010 3.264 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.168 -2.414 0.492 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.900 -3.279 1.357 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.561 -2.387 -0.209 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.746 1.141 2.495 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.825 1.436 1.393 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.965 2.131 1.540 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.928 2.739 0.160 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.424 1.849 -1.495 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.329 0.141 -1.873 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.927 1.287 -2.198 0.00 0.00 H+0 HETATM 65 H UNK 0 0.910 0.793 -1.044 0.00 0.00 H+0 HETATM 66 H UNK 0 0.865 1.048 0.754 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.044 3.311 0.314 0.00 0.00 H+0 HETATM 68 H UNK 0 0.013 2.930 -1.478 0.00 0.00 H+0 CONECT 1 2 29 30 CONECT 2 1 3 28 CONECT 3 2 4 31 32 CONECT 4 3 5 33 34 CONECT 5 4 6 35 CONECT 6 5 7 8 CONECT 7 6 36 37 38 CONECT 8 6 9 39 40 CONECT 9 8 10 11 41 CONECT 10 9 42 CONECT 11 9 12 43 CONECT 12 11 13 15 CONECT 13 12 14 44 45 CONECT 14 13 46 CONECT 15 12 16 47 CONECT 16 15 17 48 CONECT 17 16 18 25 49 CONECT 18 17 19 22 50 CONECT 19 18 20 21 51 CONECT 20 19 52 53 54 CONECT 21 19 55 56 57 CONECT 22 18 23 24 58 CONECT 23 22 59 CONECT 24 22 25 60 61 CONECT 25 24 26 27 17 CONECT 26 25 62 63 64 CONECT 27 25 28 65 66 CONECT 28 27 2 67 68 CONECT 29 1 CONECT 30 1 CONECT 31 3 CONECT 32 3 CONECT 33 4 CONECT 34 4 CONECT 35 5 CONECT 36 7 CONECT 37 7 CONECT 38 7 CONECT 39 8 CONECT 40 8 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 13 CONECT 45 13 CONECT 46 14 CONECT 47 15 CONECT 48 16 CONECT 49 17 CONECT 50 18 CONECT 51 19 CONECT 52 20 CONECT 53 20 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 21 CONECT 58 22 CONECT 59 23 CONECT 60 24 CONECT 61 24 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 28 MASTER 0 0 0 0 0 0 0 0 68 0 138 0 END SMILES for NP0023608 (Kobiin)[H]OC([H])([H])/C1=C([H])/[C@@]([H])(O[H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])/C([H])=C\1/[H])C([H])([H])[H] INCHI for NP0023608 (Kobiin)InChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3/b10-9-,19-8-,20-14+/t21-,22+,23+,24+,25+/m0/s1 3D Structure for NP0023608 (Kobiin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C25H40O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 388.5920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 388.29775 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,3aR,8S,16aR)-6-(hydroxymethyl)-10,16a-dimethyl-14-methylidene-3-(propan-2-yl)-1H,2H,3H,3aH,8H,9H,12H,13H,14H,15H,16H,16aH-cyclopenta[15]annulene-2,8-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,3aR,8S,16aR)-6-(hydroxymethyl)-3-isopropyl-10,16a-dimethyl-14-methylidene-1H,2H,3H,3aH,8H,9H,12H,13H,15H,16H-cyclopenta[15]annulene-2,8-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H]1[C@H](O)C[C@@]2(C)CCC(=C)CC\C=C(C)/C[C@H](O)\C=C(\CO)/C=C\[C@H]12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3/b10-9-,19-8-,20-14+/t21-,22+,23+,24+,25+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | INZNBTRIPSMDBL-UCARPSNNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Alcohols and polyols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic alcohols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013948 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00033094 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 139586972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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