Showing NP-Card for cavanine (NP0029934)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:25:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | cavanine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | cavanine is found in Sciadotenia toxifera. cavanine was first documented in 2000 (Menachery, M. D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0029934 (cavanine)
Mrv1652306192123253D
79 85 0 0 0 0 999 V2000
-8.4936 1.1472 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4640 0.2770 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 0.8559 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 2.2158 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 2.6951 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 4.0730 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 4.5646 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 3.7817 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 2.4238 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 1.8089 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 0.4244 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -0.0318 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -1.3768 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -0.5070 2.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -1.0521 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -0.5033 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 -1.0653 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -2.1815 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -2.7494 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 -2.1867 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -2.8013 -1.4410 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8151 -2.7221 -1.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4392 -1.3822 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 -1.2071 -2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4623 0.0248 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 1.0683 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 2.2837 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 2.6096 -3.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 0.8576 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 1.8570 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 1.6616 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -0.3325 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -0.5777 0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 0.1163 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -0.3415 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 0.1924 3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 1.2000 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 1.7258 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 1.1722 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 1.6461 3.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4395 2.4573 4.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 -2.3715 -3.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4879 -3.7159 -3.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5121 -3.8635 -1.7456 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8658 -4.0617 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2679 0.5316 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9545 1.6852 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1153 1.8404 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 2.9334 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 4.7694 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 5.6301 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 -1.4565 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 0.3850 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -0.6102 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -3.6293 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 -2.6193 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 -3.8576 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -2.3776 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.8779 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 0.1188 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 3.6554 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 1.9985 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 2.5150 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 0.7187 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 2.4781 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 1.6970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -1.1487 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -0.2051 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 2.5412 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 1.5733 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.7840 4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 3.3499 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.1220 -4.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -2.4965 -4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -4.5346 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -3.8661 -3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -4.9643 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 -3.2245 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 -4.2234 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
9 40 1 0 0 0 0
17 18 2 0 0 0 0
8 9 2 0 0 0 0
18 19 1 0 0 0 0
40 41 1 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
5 10 1 0 0 0 0
18 21 1 0 0 0 0
40 37 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
9 10 1 0 0 0 0
37 36 2 0 0 0 0
10 11 2 0 0 0 0
22 44 1 0 0 0 0
24 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
24 23 2 0 0 0 0
36 35 1 0 0 0 0
7 8 1 0 0 0 0
35 34 2 0 0 0 0
11 12 1 0 0 0 0
34 39 1 0 0 0 0
24 25 1 0 0 0 0
23 32 1 0 0 0 0
32 29 2 0 0 0 0
29 26 1 0 0 0 0
26 25 2 0 0 0 0
5 6 1 0 0 0 0
33 32 1 0 0 0 0
39 38 2 0 0 0 0
3 2 1 0 0 0 0
38 37 1 0 0 0 0
2 1 1 0 0 0 0
12 3 2 0 0 0 0
22 59 1 1 0 0 0
34 33 1 0 0 0 0
44 45 1 0 0 0 0
6 7 2 0 0 0 0
29 30 1 0 0 0 0
11 14 1 0 0 0 0
26 27 1 0 0 0 0
3 4 1 0 0 0 0
30 31 1 0 0 0 0
14 15 1 0 0 0 0
27 28 1 0 0 0 0
4 5 2 0 0 0 0
12 13 1 0 0 0 0
7 51 1 0 0 0 0
6 50 1 0 0 0 0
4 49 1 0 0 0 0
40 71 1 1 0 0 0
41 72 1 0 0 0 0
36 68 1 0 0 0 0
35 67 1 0 0 0 0
39 70 1 0 0 0 0
38 69 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
25 60 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
13 52 1 0 0 0 0
M END
3D MOL for NP0029934 (cavanine)
RDKit 3D
79 85 0 0 0 0 0 0 0 0999 V2000
-8.4936 1.1472 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4640 0.2770 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 0.8559 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 2.2158 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 2.6951 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 4.0730 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 4.5646 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 3.7817 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 2.4238 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 1.8089 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 0.4244 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -0.0318 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -1.3768 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -0.5070 2.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -1.0521 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -0.5033 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 -1.0653 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -2.1815 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -2.7494 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 -2.1867 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -2.8013 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 -2.7221 -1.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4392 -1.3822 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 -1.2071 -2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4623 0.0248 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 1.0683 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 2.2837 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 2.6096 -3.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 0.8576 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 1.8570 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 1.6616 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -0.3325 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -0.5777 0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 0.1163 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -0.3415 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 0.1924 3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 1.2000 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 1.7258 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 1.1722 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 1.6461 3.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4395 2.4573 4.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 -2.3715 -3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 -3.7159 -3.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -3.8635 -1.7456 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 -4.0617 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2679 0.5316 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9545 1.6852 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1153 1.8404 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 2.9334 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 4.7694 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 5.6301 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 -1.4565 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 0.3850 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -0.6102 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -3.6293 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 -2.6193 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 -3.8576 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -2.3776 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.8779 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 0.1188 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 3.6554 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 1.9985 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 2.5150 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 0.7187 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 2.4781 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 1.6970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -1.1487 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -0.2051 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 2.5412 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 1.5733 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.7840 4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 3.3499 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.1220 -4.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -2.4965 -4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -4.5346 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -3.8661 -3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -4.9643 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 -3.2245 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 -4.2234 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
15 16 2 0
16 17 1 0
9 40 1 0
17 18 2 0
8 9 2 0
18 19 1 0
40 41 1 0
19 20 2 0
20 15 1 0
5 10 1 0
18 21 1 0
40 37 1 0
21 22 1 0
22 23 1 0
9 10 1 0
37 36 2 0
10 11 2 0
22 44 1 0
24 42 1 0
42 43 1 0
43 44 1 0
24 23 2 0
36 35 1 0
7 8 1 0
35 34 2 0
11 12 1 0
34 39 1 0
24 25 1 0
23 32 1 0
32 29 2 0
29 26 1 0
26 25 2 0
5 6 1 0
33 32 1 0
39 38 2 0
3 2 1 0
38 37 1 0
2 1 1 0
12 3 2 0
22 59 1 1
34 33 1 0
44 45 1 0
6 7 2 0
29 30 1 0
11 14 1 0
26 27 1 0
3 4 1 0
30 31 1 0
14 15 1 0
27 28 1 0
4 5 2 0
12 13 1 0
7 51 1 0
6 50 1 0
4 49 1 0
40 71 1 1
41 72 1 0
36 68 1 0
35 67 1 0
39 70 1 0
38 69 1 0
16 53 1 0
17 54 1 0
19 55 1 0
20 56 1 0
21 57 1 0
21 58 1 0
42 73 1 0
42 74 1 0
43 75 1 0
43 76 1 0
25 60 1 0
1 46 1 0
1 47 1 0
1 48 1 0
45 77 1 0
45 78 1 0
45 79 1 0
31 64 1 0
31 65 1 0
31 66 1 0
28 61 1 0
28 62 1 0
28 63 1 0
13 52 1 0
M END
3D SDF for NP0029934 (cavanine)
Mrv1652306192123253D
79 85 0 0 0 0 999 V2000
-8.4936 1.1472 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4640 0.2770 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 0.8559 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 2.2158 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 2.6951 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 4.0730 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 4.5646 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 3.7817 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 2.4238 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 1.8089 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 0.4244 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -0.0318 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -1.3768 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -0.5070 2.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -1.0521 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -0.5033 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 -1.0653 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -2.1815 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -2.7494 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 -2.1867 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -2.8013 -1.4410 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8151 -2.7221 -1.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4392 -1.3822 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 -1.2071 -2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4623 0.0248 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 1.0683 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 2.2837 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 2.6096 -3.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 0.8576 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 1.8570 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 1.6616 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -0.3325 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -0.5777 0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 0.1163 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -0.3415 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 0.1924 3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 1.2000 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 1.7258 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 1.1722 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 1.6461 3.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4395 2.4573 4.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 -2.3715 -3.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4879 -3.7159 -3.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5121 -3.8635 -1.7456 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8658 -4.0617 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2679 0.5316 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9545 1.6852 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1153 1.8404 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 2.9334 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 4.7694 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 5.6301 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 -1.4565 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 0.3850 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -0.6102 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -3.6293 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 -2.6193 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 -3.8576 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -2.3776 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.8779 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 0.1188 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 3.6554 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 1.9985 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 2.5150 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 0.7187 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 2.4781 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 1.6970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -1.1487 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -0.2051 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 2.5412 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 1.5733 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.7840 4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 3.3499 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.1220 -4.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -2.4965 -4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -4.5346 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -3.8661 -3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -4.9643 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 -3.2245 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 -4.2234 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
9 40 1 0 0 0 0
17 18 2 0 0 0 0
8 9 2 0 0 0 0
18 19 1 0 0 0 0
40 41 1 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
5 10 1 0 0 0 0
18 21 1 0 0 0 0
40 37 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
9 10 1 0 0 0 0
37 36 2 0 0 0 0
10 11 2 0 0 0 0
22 44 1 0 0 0 0
24 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
24 23 2 0 0 0 0
36 35 1 0 0 0 0
7 8 1 0 0 0 0
35 34 2 0 0 0 0
11 12 1 0 0 0 0
34 39 1 0 0 0 0
24 25 1 0 0 0 0
23 32 1 0 0 0 0
32 29 2 0 0 0 0
29 26 1 0 0 0 0
26 25 2 0 0 0 0
5 6 1 0 0 0 0
33 32 1 0 0 0 0
39 38 2 0 0 0 0
3 2 1 0 0 0 0
38 37 1 0 0 0 0
2 1 1 0 0 0 0
12 3 2 0 0 0 0
22 59 1 1 0 0 0
34 33 1 0 0 0 0
44 45 1 0 0 0 0
6 7 2 0 0 0 0
29 30 1 0 0 0 0
11 14 1 0 0 0 0
26 27 1 0 0 0 0
3 4 1 0 0 0 0
30 31 1 0 0 0 0
14 15 1 0 0 0 0
27 28 1 0 0 0 0
4 5 2 0 0 0 0
12 13 1 0 0 0 0
7 51 1 0 0 0 0
6 50 1 0 0 0 0
4 49 1 0 0 0 0
40 71 1 1 0 0 0
41 72 1 0 0 0 0
36 68 1 0 0 0 0
35 67 1 0 0 0 0
39 70 1 0 0 0 0
38 69 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
25 60 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
13 52 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029934
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C2C([H])=C([H])N=C3C2=C1OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C(OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]3([H])O[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H]
> <INCHI_IDENTIFIER>
InChI=1S/C36H34N2O7/c1-38-16-14-23-19-28(42-3)34(43-4)36-29(23)26(38)17-20-5-9-24(10-6-20)44-35-30-22(18-27(41-2)33(35)40)13-15-37-31(30)32(39)21-7-11-25(45-36)12-8-21/h5-13,15,18-19,26,32,39-40H,14,16-17H2,1-4H3/t26-,32-/m1/s1
> <INCHI_KEY>
RUJPHXSNWQFEMF-HVIPQOSHSA-N
> <FORMULA>
C36H34N2O7
> <MOLECULAR_WEIGHT>
606.675
> <EXACT_MASS>
606.236601443
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
64.88722631545508
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3(36),4,6,8,10,13,15,18,20,22(33),28,31,34-tetradecaene-4,12-diol
> <ALOGPS_LOGP>
4.58
> <JCHEM_LOGP>
4.8345126799417155
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.254604460584929
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.354511166078316
> <JCHEM_PKA_STRONGEST_BASIC>
7.709799079734833
> <JCHEM_POLAR_SURFACE_AREA>
102.74000000000001
> <JCHEM_REFRACTIVITY>
169.68709999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3(36),4,6,8,10,13,15,18,20,22(33),28,31,34-tetradecaene-4,12-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029934 (cavanine)
RDKit 3D
79 85 0 0 0 0 0 0 0 0999 V2000
-8.4936 1.1472 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4640 0.2770 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 0.8559 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 2.2158 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 2.6951 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 4.0730 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 4.5646 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 3.7817 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 2.4238 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 1.8089 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 0.4244 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -0.0318 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -1.3768 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -0.5070 2.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -1.0521 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -0.5033 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 -1.0653 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -2.1815 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -2.7494 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 -2.1867 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -2.8013 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 -2.7221 -1.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4392 -1.3822 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 -1.2071 -2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4623 0.0248 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 1.0683 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 2.2837 -2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 2.6096 -3.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 0.8576 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 1.8570 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 1.6616 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -0.3325 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -0.5777 0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 0.1163 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -0.3415 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 0.1924 3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 1.2000 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 1.7258 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 1.1722 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 1.6461 3.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4395 2.4573 4.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 -2.3715 -3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 -3.7159 -3.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -3.8635 -1.7456 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 -4.0617 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2679 0.5316 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9545 1.6852 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1153 1.8404 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 2.9334 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 4.7694 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 5.6301 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 -1.4565 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 0.3850 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -0.6102 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -3.6293 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 -2.6193 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 -3.8576 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -2.3776 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.8779 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 0.1188 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 3.6554 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 1.9985 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 2.5150 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 0.7187 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 2.4781 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 1.6970 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -1.1487 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -0.2051 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 2.5412 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 1.5733 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.7840 4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 3.3499 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.1220 -4.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -2.4965 -4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -4.5346 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -3.8661 -3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -4.9643 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 -3.2245 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 -4.2234 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
15 16 2 0
16 17 1 0
9 40 1 0
17 18 2 0
8 9 2 0
18 19 1 0
40 41 1 0
19 20 2 0
20 15 1 0
5 10 1 0
18 21 1 0
40 37 1 0
21 22 1 0
22 23 1 0
9 10 1 0
37 36 2 0
10 11 2 0
22 44 1 0
24 42 1 0
42 43 1 0
43 44 1 0
24 23 2 0
36 35 1 0
7 8 1 0
35 34 2 0
11 12 1 0
34 39 1 0
24 25 1 0
23 32 1 0
32 29 2 0
29 26 1 0
26 25 2 0
5 6 1 0
33 32 1 0
39 38 2 0
3 2 1 0
38 37 1 0
2 1 1 0
12 3 2 0
22 59 1 1
34 33 1 0
44 45 1 0
6 7 2 0
29 30 1 0
11 14 1 0
26 27 1 0
3 4 1 0
30 31 1 0
14 15 1 0
27 28 1 0
4 5 2 0
12 13 1 0
7 51 1 0
6 50 1 0
4 49 1 0
40 71 1 1
41 72 1 0
36 68 1 0
35 67 1 0
39 70 1 0
38 69 1 0
16 53 1 0
17 54 1 0
19 55 1 0
20 56 1 0
21 57 1 0
21 58 1 0
42 73 1 0
42 74 1 0
43 75 1 0
43 76 1 0
25 60 1 0
1 46 1 0
1 47 1 0
1 48 1 0
45 77 1 0
45 78 1 0
45 79 1 0
31 64 1 0
31 65 1 0
31 66 1 0
28 61 1 0
28 62 1 0
28 63 1 0
13 52 1 0
M END
PDB for NP0029934 (cavanine)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -8.494 1.147 -0.267 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.464 0.277 0.189 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.401 0.856 0.832 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.212 2.216 1.050 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.088 2.695 1.754 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.975 4.073 1.959 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.905 4.565 2.671 0.00 0.00 C+0 HETATM 8 N UNK 0 -2.957 3.782 3.205 0.00 0.00 N+0 HETATM 9 C UNK 0 -3.047 2.424 3.009 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.096 1.809 2.254 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.277 0.424 1.946 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.430 -0.032 1.289 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.615 -1.377 1.083 0.00 0.00 O+0 HETATM 14 O UNK 0 -3.331 -0.507 2.315 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.542 -1.052 1.315 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.364 -0.503 0.042 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.439 -1.065 -0.844 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.680 -2.182 -0.471 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.890 -2.749 0.793 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.813 -2.187 1.679 0.00 0.00 C+0 HETATM 21 C UNK 0 0.297 -2.801 -1.441 0.00 0.00 C+0 HETATM 22 C UNK 0 1.815 -2.722 -1.078 0.00 0.00 C+0 HETATM 23 C UNK 0 2.439 -1.382 -1.471 0.00 0.00 C+0 HETATM 24 C UNK 0 2.914 -1.207 -2.789 0.00 0.00 C+0 HETATM 25 C UNK 0 3.462 0.025 -3.194 0.00 0.00 C+0 HETATM 26 C UNK 0 3.625 1.068 -2.285 0.00 0.00 C+0 HETATM 27 O UNK 0 4.184 2.284 -2.582 0.00 0.00 O+0 HETATM 28 C UNK 0 4.334 2.610 -3.957 0.00 0.00 C+0 HETATM 29 C UNK 0 3.260 0.858 -0.948 0.00 0.00 C+0 HETATM 30 O UNK 0 3.496 1.857 -0.031 0.00 0.00 O+0 HETATM 31 C UNK 0 4.766 1.662 0.589 0.00 0.00 C+0 HETATM 32 C UNK 0 2.622 -0.333 -0.549 0.00 0.00 C+0 HETATM 33 O UNK 0 2.365 -0.578 0.781 0.00 0.00 O+0 HETATM 34 C UNK 0 1.375 0.116 1.441 0.00 0.00 C+0 HETATM 35 C UNK 0 1.122 -0.342 2.735 0.00 0.00 C+0 HETATM 36 C UNK 0 0.072 0.192 3.483 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.750 1.200 2.952 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.421 1.726 1.694 0.00 0.00 C+0 HETATM 39 C UNK 0 0.618 1.172 0.935 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.957 1.646 3.750 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.440 2.457 4.825 0.00 0.00 O+0 HETATM 42 C UNK 0 2.992 -2.372 -3.752 0.00 0.00 C+0 HETATM 43 C UNK 0 2.488 -3.716 -3.207 0.00 0.00 C+0 HETATM 44 N UNK 0 2.512 -3.864 -1.746 0.00 0.00 N+0 HETATM 45 C UNK 0 3.866 -4.062 -1.230 0.00 0.00 C+0 HETATM 46 H UNK 0 -9.268 0.532 -0.735 0.00 0.00 H+0 HETATM 47 H UNK 0 -8.954 1.685 0.568 0.00 0.00 H+0 HETATM 48 H UNK 0 -8.115 1.840 -1.025 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.945 2.933 0.693 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.715 4.769 1.575 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.786 5.630 2.846 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.459 -1.456 0.598 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.900 0.385 -0.273 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.303 -0.610 -1.822 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.330 -3.629 1.100 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.945 -2.619 2.667 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.002 -3.858 -1.518 0.00 0.00 H+0 HETATM 58 H UNK 0 0.121 -2.378 -2.439 0.00 0.00 H+0 HETATM 59 H UNK 0 1.918 -2.878 0.003 0.00 0.00 H+0 HETATM 60 H UNK 0 3.811 0.119 -4.218 0.00 0.00 H+0 HETATM 61 H UNK 0 4.650 3.655 -4.020 0.00 0.00 H+0 HETATM 62 H UNK 0 5.115 1.999 -4.420 0.00 0.00 H+0 HETATM 63 H UNK 0 3.386 2.515 -4.497 0.00 0.00 H+0 HETATM 64 H UNK 0 4.800 0.719 1.145 0.00 0.00 H+0 HETATM 65 H UNK 0 4.920 2.478 1.301 0.00 0.00 H+0 HETATM 66 H UNK 0 5.578 1.697 -0.146 0.00 0.00 H+0 HETATM 67 H UNK 0 1.719 -1.149 3.151 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.130 -0.205 4.476 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.996 2.541 1.263 0.00 0.00 H+0 HETATM 70 H UNK 0 0.794 1.573 -0.057 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.425 0.784 4.239 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.795 3.350 4.637 0.00 0.00 H+0 HETATM 73 H UNK 0 2.441 -2.122 -4.667 0.00 0.00 H+0 HETATM 74 H UNK 0 4.048 -2.497 -4.025 0.00 0.00 H+0 HETATM 75 H UNK 0 3.044 -4.535 -3.683 0.00 0.00 H+0 HETATM 76 H UNK 0 1.459 -3.866 -3.557 0.00 0.00 H+0 HETATM 77 H UNK 0 4.307 -4.964 -1.667 0.00 0.00 H+0 HETATM 78 H UNK 0 4.540 -3.224 -1.436 0.00 0.00 H+0 HETATM 79 H UNK 0 3.843 -4.223 -0.146 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 3 1 CONECT 3 2 12 4 CONECT 4 3 5 49 CONECT 5 10 6 4 CONECT 6 5 7 50 CONECT 7 8 6 51 CONECT 8 9 7 CONECT 9 40 8 10 CONECT 10 5 9 11 CONECT 11 10 12 14 CONECT 12 11 3 13 CONECT 13 12 52 CONECT 14 11 15 CONECT 15 16 20 14 CONECT 16 15 17 53 CONECT 17 16 18 54 CONECT 18 17 19 21 CONECT 19 18 20 55 CONECT 20 19 15 56 CONECT 21 18 22 57 58 CONECT 22 21 23 44 59 CONECT 23 22 24 32 CONECT 24 42 23 25 CONECT 25 24 26 60 CONECT 26 29 25 27 CONECT 27 26 28 CONECT 28 27 61 62 63 CONECT 29 32 26 30 CONECT 30 29 31 CONECT 31 30 64 65 66 CONECT 32 23 29 33 CONECT 33 32 34 CONECT 34 35 39 33 CONECT 35 36 34 67 CONECT 36 37 35 68 CONECT 37 40 36 38 CONECT 38 39 37 69 CONECT 39 34 38 70 CONECT 40 9 41 37 71 CONECT 41 40 72 CONECT 42 24 43 73 74 CONECT 43 42 44 75 76 CONECT 44 22 43 45 CONECT 45 44 77 78 79 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 4 CONECT 50 6 CONECT 51 7 CONECT 52 13 CONECT 53 16 CONECT 54 17 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 21 CONECT 59 22 CONECT 60 25 CONECT 61 28 CONECT 62 28 CONECT 63 28 CONECT 64 31 CONECT 65 31 CONECT 66 31 CONECT 67 35 CONECT 68 36 CONECT 69 38 CONECT 70 39 CONECT 71 40 CONECT 72 41 CONECT 73 42 CONECT 74 42 CONECT 75 43 CONECT 76 43 CONECT 77 45 CONECT 78 45 CONECT 79 45 MASTER 0 0 0 0 0 0 0 0 79 0 170 0 END SMILES for NP0029934 (cavanine)[H]OC1=C(OC([H])([H])[H])C([H])=C2C([H])=C([H])N=C3C2=C1OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C(OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]3([H])O[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H] INCHI for NP0029934 (cavanine)InChI=1S/C36H34N2O7/c1-38-16-14-23-19-28(42-3)34(43-4)36-29(23)26(38)17-20-5-9-24(10-6-20)44-35-30-22(18-27(41-2)33(35)40)13-15-37-31(30)32(39)21-7-11-25(45-36)12-8-21/h5-13,15,18-19,26,32,39-40H,14,16-17H2,1-4H3/t26-,32-/m1/s1 3D Structure for NP0029934 (cavanine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C36H34N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 606.6750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 606.23660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3(36),4,6,8,10,13,15,18,20,22(33),28,31,34-tetradecaene-4,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3(36),4,6,8,10,13,15,18,20,22(33),28,31,34-tetradecaene-4,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C2C([H])=C([H])N=C3C2=C1OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C(OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]3([H])O[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H34N2O7/c1-38-16-14-23-19-28(42-3)34(43-4)36-29(23)26(38)17-20-5-9-24(10-6-20)44-35-30-22(18-27(41-2)33(35)40)13-15-37-31(30)32(39)21-7-11-25(45-36)12-8-21/h5-13,15,18-19,26,32,39-40H,14,16-17H2,1-4H3/t26-,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RUJPHXSNWQFEMF-HVIPQOSHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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