Showing NP-Card for Pavetannin C5 (NP0056422)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 02:12:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 02:12:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0056422 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pavetannin C5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pavetannin C5 is found in Pavetta owariensis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0056422 (Pavetannin C5)
Mrv1652304282204122D
82 95 0 0 1 0 999 V2000
9.3921 5.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3985 5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6872 6.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9696 5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9632 5.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4250 4.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8818 3.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4638 3.1253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0293 4.1479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1647 4.8457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7467 4.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9540 3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6653 2.9179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5710 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 4.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 5.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 5.3723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3610 4.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5684 3.9950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9805 3.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 2.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 3.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 5.0487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4408 3.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7725 3.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1936 3.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 4.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 4.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 3.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 2.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 2.0123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9593 2.4303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9529 3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4505 -0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -1.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 4.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 5.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 3.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 5.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 6.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 7.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 7.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 6.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 5.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 8.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 7.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4159 1.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 5.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 7.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 7.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1220 7.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3294 6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 8.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 4.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9609 2.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7797 2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2768 1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1365 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6393 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4524 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4503 6.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1557 6.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
11 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 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 26 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 6 0 0 0
39 43 1 6 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
43 48 1 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
35 51 1 0 0 0 0
33 52 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 1 0 0 0
29 54 1 6 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
57 60 1 0 0 0 0
56 61 1 0 0 0 0
25 62 1 0 0 0 0
23 63 1 0 0 0 0
20 64 1 1 0 0 0
19 65 1 6 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
65 70 1 0 0 0 0
68 71 1 0 0 0 0
15 72 1 0 0 0 0
9 73 1 1 0 0 0
8 74 1 6 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
74 79 1 0 0 0 0
77 80 1 0 0 0 0
4 81 1 0 0 0 0
2 82 1 0 0 0 0
M END
3D MOL for NP0056422 (Pavetannin C5)
RDKit 3D
128141 0 0 0 0 0 0 0 0999 V2000
-4.8433 -7.1701 -0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -6.0071 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 -5.9858 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 -4.8360 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 -3.6881 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 -2.4236 1.1375 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4281 -1.3771 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -0.3104 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -0.1771 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 0.8863 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 1.0792 -1.8963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 1.7847 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 1.6177 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3108 0.5734 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6316 0.3346 0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8129 0.8550 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8427 0.0703 2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 -1.3013 2.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 0.6122 4.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 1.9765 4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3969 2.5051 5.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1759 2.7744 3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9840 2.2400 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9470 2.9739 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 2.5004 -0.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2947 3.2853 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1844 4.0330 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2089 4.7709 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3371 4.7497 -2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3542 5.4728 -2.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4451 4.0024 -3.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4202 3.2647 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0582 2.5397 -1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6780 1.0428 -0.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8655 1.0363 0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -1.1061 -0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2865 -0.3204 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1952 0.4880 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 0.5672 2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 1.1901 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 1.1232 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 1.8807 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6165 0.3203 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 -0.3849 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -1.2058 -1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8253 -1.4991 -2.1469 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5762 -2.1925 -3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8264 -1.6071 -4.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -2.3000 -5.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 -3.5766 -5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -4.2386 -7.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -4.1537 -4.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 -5.4076 -4.9391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 -3.4568 -3.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4657 -2.4152 -1.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 -2.0799 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 -3.0396 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6899 -2.7069 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6190 -3.6415 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9170 -1.3884 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0002 -0.4194 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -0.7452 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 0.2458 -0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5313 -0.1823 -2.2704 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6750 0.7761 -2.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3542 0.8799 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8016 1.1866 1.9682 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4469 2.4968 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7054 3.5416 2.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2301 4.7895 2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5315 5.0795 2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0718 6.3515 2.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2588 4.0408 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5765 4.3512 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7438 2.7784 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6961 0.0680 2.4892 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8048 0.6222 3.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1311 -0.8883 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 -2.2368 0.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2558 -2.1996 1.7769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -3.7219 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 -4.8585 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 -8.0053 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 -6.9163 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5089 -4.8176 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 -2.5749 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 1.8619 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 2.6335 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8299 -0.7771 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 -1.9048 3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0612 -0.0151 5.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3861 2.5635 5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3055 3.8323 3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0915 4.0554 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9012 5.3489 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4123 5.4287 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5802 4.0110 -4.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7641 2.7076 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7449 0.5873 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3120 0.1685 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 -1.4743 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 1.1442 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 1.8274 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 2.4645 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -0.6021 -4.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 -1.8576 -6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 -5.1583 -7.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -6.0311 -5.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -3.9187 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -4.0828 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4910 -4.6520 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 1.2681 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4534 -0.2573 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 1.4598 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9093 1.1779 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 3.3507 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 5.5767 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4816 7.0483 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2216 3.7007 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3394 2.0028 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 -0.5389 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5223 -0.0443 3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6354 -1.7345 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7636 -0.4186 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -3.1881 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 -2.1085 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 -2.8143 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9044 -4.8365 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
77 76 1 0
76 78 1 0
78 60 1 0
60 61 2 0
61 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 2 0
61 62 1 0
62 56 2 0
56 55 1 0
46 55 1 1
46 45 1 0
45 44 1 0
44 43 2 0
43 63 1 0
63 64 1 0
64 65 1 0
43 41 1 0
41 42 1 0
41 40 2 0
40 38 1 0
38 39 1 0
38 37 2 0
37 36 1 0
36 79 1 0
79 80 1 0
79 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 34 1 0
34 35 1 0
34 25 1 0
25 24 1 1
24 23 1 0
23 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
25 33 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
6 5 1 0
5 4 2 0
4 3 1 0
3 2 2 0
2 1 1 0
2 82 1 0
82 81 2 0
46 47 1 0
47 54 2 0
54 52 1 0
52 53 1 0
52 50 2 0
50 51 1 0
50 49 1 0
49 48 2 0
56 57 1 0
57 58 2 0
58 59 1 0
67 76 1 0
75 68 1 0
63 62 1 0
9 36 1 0
33 13 1 0
32 26 1 0
81 5 1 0
48 47 1 0
58 60 1 0
64 46 1 0
14 8 1 0
16 15 1 0
37 44 1 0
22 23 1 0
77122 1 0
76121 1 1
78123 1 0
78124 1 0
67115 1 1
69116 1 0
70117 1 0
72118 1 0
74119 1 0
75120 1 0
63112 1 6
64113 1 6
65114 1 0
42104 1 0
40103 1 0
39102 1 0
36101 1 6
79125 1 6
80126 1 0
6 86 1 1
11 87 1 0
12 88 1 0
15 89 1 1
34 99 1 6
35100 1 0
18 90 1 0
19 91 1 0
21 92 1 0
22 93 1 0
27 94 1 0
28 95 1 0
30 96 1 0
31 97 1 0
32 98 1 0
4 85 1 0
3 84 1 0
1 83 1 0
82128 1 0
81127 1 0
54109 1 0
53108 1 0
51107 1 0
49106 1 0
48105 1 0
57110 1 0
59111 1 0
M END
3D SDF for NP0056422 (Pavetannin C5)
Mrv1652304282204122D
82 95 0 0 1 0 999 V2000
9.3921 5.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3985 5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6872 6.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9696 5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9632 5.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4250 4.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8818 3.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4638 3.1253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0293 4.1479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1647 4.8457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7467 4.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9540 3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6653 2.9179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5710 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 4.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 5.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 5.3723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3610 4.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5684 3.9950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9805 3.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 2.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 3.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 5.0487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4408 3.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7725 3.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1936 3.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 4.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 4.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 3.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 2.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 2.0123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9593 2.4303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9529 3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4505 -0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -1.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 4.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 5.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 3.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 5.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 6.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 7.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 7.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 6.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 5.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 8.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 7.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4159 1.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 5.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 7.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 7.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1220 7.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3294 6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 8.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 4.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9609 2.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7797 2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2768 1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1365 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6393 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4524 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4503 6.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1557 6.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
11 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 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 26 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 6 0 0 0
39 43 1 6 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
43 48 1 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
35 51 1 0 0 0 0
33 52 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 1 0 0 0
29 54 1 6 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
57 60 1 0 0 0 0
56 61 1 0 0 0 0
25 62 1 0 0 0 0
23 63 1 0 0 0 0
20 64 1 1 0 0 0
19 65 1 6 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
65 70 1 0 0 0 0
68 71 1 0 0 0 0
15 72 1 0 0 0 0
9 73 1 1 0 0 0
8 74 1 6 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
74 79 1 0 0 0 0
77 80 1 0 0 0 0
4 81 1 0 0 0 0
2 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0056422
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@]3(OC4=C([C@@H]1[C@@H]3O)C(O)=CC(O)=C4[C@H]1[C@@H](O)[C@@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C60H46O22/c61-25-7-1-21(2-8-25)53-51(74)48(43-37(72)20-41-47(55(43)78-53)49-42-34(69)15-27(63)16-39(42)79-59(80-41,57(49)75)23-4-9-26(62)10-5-23)44-35(70)18-36(71)45-50-46-40(81-60(58(50)76,82-56(44)45)24-6-12-30(65)33(68)14-24)19-31(66)28-17-38(73)52(77-54(28)46)22-3-11-29(64)32(67)13-22/h1-16,18-20,38,48-53,57-58,61-76H,17H2/t38-,48+,49-,50+,51-,52-,53+,57-,58+,59+,60+/m1/s1
> <INCHI_KEY>
PGLIZSZFTGDTER-LMHCLDHSSA-N
> <FORMULA>
C60H46O22
> <MOLECULAR_WEIGHT>
1119.006
> <EXACT_MASS>
1118.248073121
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
110.0707466950455
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5S,6R,7S,13S,21R)-7-[(1S,5R,6R,13S,21S)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-16-yl]-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
> <ALOGPS_LOGP>
4.52
> <JCHEM_LOGP>
7.313725819666667
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.050330981198472
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.6318569497876
> <JCHEM_PKA_STRONGEST_BASIC>
-5.197971345764949
> <JCHEM_POLAR_SURFACE_AREA>
379.06000000000006
> <JCHEM_REFRACTIVITY>
282.9394000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6R,7S,13S,21R)-7-[(1S,5R,6R,13S,21S)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-16-yl]-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0056422 (Pavetannin C5)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 17.532 9.412 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 17.544 10.952 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.216 11.732 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.877 10.972 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.865 9.432 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.727 8.194 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 16.579 7.162 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 15.799 5.834 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.988 7.743 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.374 9.045 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.594 7.718 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.981 6.227 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 14.309 5.447 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 11.884 5.147 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.399 5.557 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.012 7.047 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.109 8.128 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 10.722 9.618 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 9.238 10.028 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.141 8.948 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.528 7.457 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.430 6.377 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.817 4.886 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.720 3.806 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.236 4.216 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.849 5.706 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.946 6.787 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 5.958 8.327 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 4.877 9.424 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.556 7.375 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.309 5.718 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.228 6.816 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.240 8.356 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.912 9.136 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.427 8.376 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.439 6.836 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.889 6.056 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 0.877 4.516 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.463 3.756 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.791 4.537 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.779 6.077 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.359 4.202 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.475 2.216 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.853 1.436 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.841 -0.104 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.499 -0.864 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.826 -0.083 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.814 1.457 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.210 -0.896 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -0.469 -2.464 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -1.775 9.255 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 3.337 9.436 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 5.583 6.055 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 5.478 10.842 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.550 12.071 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.150 13.489 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.525 13.834 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.606 12.450 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 7.006 11.032 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 6.966 15.556 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 3.952 14.627 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 4.510 2.791 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.049 3.554 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 6.481 9.413 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 8.851 11.519 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 7.366 11.929 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.979 13.420 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.077 14.500 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 9.561 14.090 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 9.948 12.599 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 7.690 15.991 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 9.232 4.459 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 16.321 8.927 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 16.727 4.605 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 18.255 4.794 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 19.183 3.565 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 18.583 2.147 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 17.055 1.958 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 16.127 3.187 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 19.511 0.918 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 13.907 12.302 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 18.957 11.844 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 82 CONECT 3 2 4 CONECT 4 3 5 81 CONECT 5 4 6 10 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 13 74 CONECT 9 8 10 73 CONECT 10 9 5 11 CONECT 11 10 12 17 CONECT 12 11 13 14 CONECT 13 12 8 CONECT 14 12 15 CONECT 15 14 16 72 CONECT 16 15 17 21 CONECT 17 16 11 18 CONECT 18 17 19 CONECT 19 18 20 65 CONECT 20 19 21 64 CONECT 21 20 16 22 CONECT 22 21 23 27 CONECT 23 22 24 63 CONECT 24 23 25 CONECT 25 24 26 62 CONECT 26 25 27 31 CONECT 27 26 22 28 CONECT 28 27 29 CONECT 29 28 30 52 54 CONECT 30 29 31 53 CONECT 31 30 26 32 CONECT 32 31 33 37 CONECT 33 32 34 52 CONECT 34 33 35 CONECT 35 34 36 51 CONECT 36 35 37 41 CONECT 37 36 32 38 CONECT 38 37 39 CONECT 39 38 40 43 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 CONECT 43 39 44 48 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 47 43 CONECT 49 47 CONECT 50 46 CONECT 51 35 CONECT 52 33 29 CONECT 53 30 CONECT 54 29 55 59 CONECT 55 54 56 CONECT 56 55 57 61 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 56 CONECT 62 25 CONECT 63 23 CONECT 64 20 CONECT 65 19 66 70 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 71 CONECT 69 68 70 CONECT 70 69 65 CONECT 71 68 CONECT 72 15 CONECT 73 9 CONECT 74 8 75 79 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 80 CONECT 78 77 79 CONECT 79 78 74 CONECT 80 77 CONECT 81 4 CONECT 82 2 MASTER 0 0 0 0 0 0 0 0 82 0 190 0 END SMILES for NP0056422 (Pavetannin C5)O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@]3(OC4=C([C@@H]1[C@@H]3O)C(O)=CC(O)=C4[C@H]1[C@@H](O)[C@@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1)C=C2O INCHI for NP0056422 (Pavetannin C5)InChI=1S/C60H46O22/c61-25-7-1-21(2-8-25)53-51(74)48(43-37(72)20-41-47(55(43)78-53)49-42-34(69)15-27(63)16-39(42)79-59(80-41,57(49)75)23-4-9-26(62)10-5-23)44-35(70)18-36(71)45-50-46-40(81-60(58(50)76,82-56(44)45)24-6-12-30(65)33(68)14-24)19-31(66)28-17-38(73)52(77-54(28)46)22-3-11-29(64)32(67)13-22/h1-16,18-20,38,48-53,57-58,61-76H,17H2/t38-,48+,49-,50+,51-,52-,53+,57-,58+,59+,60+/m1/s1 3D Structure for NP0056422 (Pavetannin C5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H46O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1119.0060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1118.24807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5S,6R,7S,13S,21R)-7-[(1S,5R,6R,13S,21S)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-16-yl]-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5S,6R,7S,13S,21R)-7-[(1S,5R,6R,13S,21S)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-16-yl]-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@]3(OC4=C([C@@H]1[C@@H]3O)C(O)=CC(O)=C4[C@H]1[C@@H](O)[C@@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1)C=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H46O22/c61-25-7-1-21(2-8-25)53-51(74)48(43-37(72)20-41-47(55(43)78-53)49-42-34(69)15-27(63)16-39(42)79-59(80-41,57(49)75)23-4-9-26(62)10-5-23)44-35(70)18-36(71)45-50-46-40(81-60(58(50)76,82-56(44)45)24-6-12-30(65)33(68)14-24)19-31(66)28-17-38(73)52(77-54(28)46)22-3-11-29(64)32(67)13-22/h1-16,18-20,38,48-53,57-58,61-76H,17H2/t38-,48+,49-,50+,51-,52-,53+,57-,58+,59+,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PGLIZSZFTGDTER-LMHCLDHSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
