Showing NP-Card for 3-Acetylyunaconitine (NP0137908)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-05-31 16:38:44 UTC | |||||||||||||||
| Updated at | 2022-05-31 16:38:44 UTC | |||||||||||||||
| NP-MRD ID | NP0137908 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3-Acetylyunaconitine | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0137908 (3-Acetylyunaconitine)
Mrv1652305312218382D
60 66 0 0 1 0 999 V2000
3.7568 2.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 1.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9747 2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 1.5195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6188 2.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 1.7397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6075 1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 2.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8578 3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 4.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1079 4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9328 4.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3324 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1573 3.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5569 2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9072 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 0.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1434 0.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 0.1335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7958 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3276 0.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8077 1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 0.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7294 -0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1879 -0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5469 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -2.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.1433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1648 -0.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 0.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2878 0.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 -0.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 -0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 1.2241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2710 2.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 0.8485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3960 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6689 -0.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 -1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 1.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2215 2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 0.4279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8287 0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 0.3940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8020 -0.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -0.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
11 18 1 0 0 0 0
6 19 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
4 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 1 0 0 0
25 26 1 0 0 0 0
21 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
21 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 6 0 0 0
35 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 1 1 0 0 0
39 37 1 1 0 0 0
2 39 1 0 0 0 0
39 40 1 0 0 0 0
31 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
37 46 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
39 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 1 0 0 0
55 56 1 0 0 0 0
50 57 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
M END
3D MOL for NP0137908 (3-Acetylyunaconitine)
RDKit 3D
101107 0 0 0 0 0 0 0 0999 V2000
-3.9993 2.1747 -2.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 2.0141 -2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 1.0465 -1.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 0.1921 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 -0.6225 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4681 -1.9232 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7185 -1.9695 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7957 -1.3732 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 -0.9785 0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4791 -1.5225 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2327 -1.9920 -1.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -3.2589 -2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -0.3350 -1.2426 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3114 0.8083 -0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4747 0.3058 0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2234 1.2991 1.6313 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8439 2.3088 0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 3.5813 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 0.4360 2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 0.1453 1.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7537 1.4362 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 1.9176 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4414 3.2889 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6204 1.2120 2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 0.1129 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4573 1.4752 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 1.2855 1.1340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8009 1.9566 1.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 1.5177 -0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4416 1.8429 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 3.1436 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 0.4443 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -0.6333 -0.7482 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0469 -1.7422 -1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -2.5789 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -3.7235 -2.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -2.3515 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 -0.7528 0.7117 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0446 -0.2119 1.4375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3237 -0.4893 1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 -0.9409 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -1.1074 3.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 -1.2209 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 -1.0647 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4372 -1.3545 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3540 -1.7995 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6539 -2.0917 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2575 -1.9977 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9419 -1.9570 2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6368 -1.6670 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 2.6594 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 1.2236 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 2.8585 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 3.0386 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9410 1.7501 -3.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 0.8637 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 -0.3908 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 -2.3070 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8262 -2.7862 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7084 -1.7049 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9717 -1.5421 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8034 -0.2467 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -1.6898 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 -2.3097 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 -3.4648 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -3.2709 -2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 -4.0560 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 -0.3538 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 1.7410 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 1.7589 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 4.3445 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 3.6786 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6323 3.8902 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 1.0497 3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 -0.4534 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0737 -0.3691 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1584 3.6026 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8908 3.2741 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 3.9768 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 -0.2803 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 1.7863 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 2.2782 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6999 1.6699 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 2.4704 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 3.3844 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 3.3589 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 3.8212 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 0.8906 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -0.0120 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -3.8658 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 -4.6697 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 -3.5902 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 -1.7886 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -0.3730 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4075 -0.7214 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7447 -1.2266 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2681 -3.0259 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3360 -1.7075 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7512 -1.3311 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6667 -2.3085 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 -1.8091 3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
25 26 1 0
26 27 1 0
27 28 1 1
27 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 2 0
39 38 1 0
38 33 1 0
33 32 1 0
32 29 1 0
29 30 1 0
30 31 1 0
33 34 1 6
34 35 1 0
35 36 1 0
35 37 2 0
33 13 1 0
13 10 1 0
10 11 1 0
11 12 1 0
10 9 1 0
9 15 1 0
15 14 1 0
14 3 1 0
3 2 1 0
2 1 1 0
3 4 1 0
4 5 1 0
5 6 1 6
6 7 1 0
7 8 1 0
5 20 1 0
20 19 1 0
19 16 1 0
16 17 1 0
17 18 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
38 25 1 0
14 13 1 0
15 25 1 0
15 16 1 1
29 27 1 0
5 9 1 0
50 43 1 0
25 80 1 1
26 81 1 0
26 82 1 0
28 83 1 0
39 94 1 1
44 95 1 0
45 96 1 0
48 97 1 0
48 98 1 0
48 99 1 0
49100 1 0
50101 1 0
38 93 1 6
32 88 1 0
32 89 1 0
29 84 1 6
31 85 1 0
31 86 1 0
31 87 1 0
36 90 1 0
36 91 1 0
36 92 1 0
13 68 1 6
10 64 1 1
12 65 1 0
12 66 1 0
12 67 1 0
9 63 1 1
14 69 1 1
2 54 1 0
2 55 1 0
1 51 1 0
1 52 1 0
1 53 1 0
4 56 1 0
4 57 1 0
6 58 1 0
6 59 1 0
8 60 1 0
8 61 1 0
8 62 1 0
20 76 1 1
19 74 1 0
19 75 1 0
16 70 1 1
18 71 1 0
18 72 1 0
18 73 1 0
23 77 1 0
23 78 1 0
23 79 1 0
M END
3D SDF for NP0137908 (3-Acetylyunaconitine)
Mrv1652305312218382D
60 66 0 0 1 0 999 V2000
3.7568 2.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 1.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9747 2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 1.5195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6188 2.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 1.7397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6075 1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 2.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8578 3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 4.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1079 4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9328 4.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3324 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1573 3.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5569 2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9072 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 0.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1434 0.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 0.1335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7958 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3276 0.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8077 1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 0.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7294 -0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1879 -0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5469 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -2.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.1433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1648 -0.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 0.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2878 0.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 -0.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 -0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 1.2241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2710 2.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 0.8485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3960 -0.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6689 -0.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 -1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 1.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2215 2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 0.4279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8287 0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 0.3940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8020 -0.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -0.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
11 18 1 0 0 0 0
6 19 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
4 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 1 0 0 0
25 26 1 0 0 0 0
21 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
21 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 6 0 0 0
35 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 1 1 0 0 0
39 37 1 1 0 0 0
2 39 1 0 0 0 0
39 40 1 0 0 0 0
31 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
37 46 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
39 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 1 0 0 0
55 56 1 0 0 0 0
50 57 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
M END
> <DATABASE_ID>
NP0137908
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=C(OC)C=C4)[C@]1([H])[C@@](C[C@]3([H])OC)(OC(C)=O)[C@@]1([H])[C@]([H])(OC)[C@@]3([H])[C@]22[C@]1([H])N(CC)C[C@]3(COC)[C@@]([H])(C[C@]2([H])OC)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C37H51NO12/c1-9-38-17-34(18-43-4)24(48-19(2)39)14-25(45-6)37-23-15-35(42)26(46-7)16-36(50-20(3)40,28(31(37)38)29(47-8)30(34)37)27(23)32(35)49-33(41)21-10-12-22(44-5)13-11-21/h10-13,23-32,42H,9,14-18H2,1-8H3/t23-,24?,25+,26+,27-,28+,29+,30-,31-,32-,34+,35+,36-,37+/m1/s1
> <INCHI_KEY>
QXHJUYOYZPRGCF-BVLWMOFISA-N
> <FORMULA>
C37H51NO12
> <MOLECULAR_WEIGHT>
701.81
> <EXACT_MASS>
701.341126086
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
101
> <JCHEM_AVERAGE_POLARIZABILITY>
75.07704228672448
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8,14-bis(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate
> <JCHEM_LOGP>
0.4305284386666645
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864007427604157
> <JCHEM_PKA_STRONGEST_BASIC>
10.355705812556497
> <JCHEM_POLAR_SURFACE_AREA>
148.52
> <JCHEM_REFRACTIVITY>
176.32229999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8,14-bis(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0137908 (3-Acetylyunaconitine)HEADER PROTEIN 31-MAY-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-22 0 HETATM 1 H UNK 0 7.013 3.817 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 7.978 2.617 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.286 3.828 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.049 2.836 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 12.355 3.794 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 10.117 3.247 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 8.601 2.978 0.000 0.00 0.00 H+0 HETATM 8 O UNK 0 10.108 4.875 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 10.935 6.250 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 10.189 7.597 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 12.474 6.222 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.268 7.542 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.808 7.514 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.554 6.167 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 17.094 6.139 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 17.840 4.792 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.760 4.847 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.220 4.875 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.086 1.772 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 7.734 1.034 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 9.209 0.249 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.819 0.101 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.812 1.362 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 12.708 2.615 0.000 0.00 0.00 H+0 HETATM 25 O UNK 0 13.429 1.120 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 14.428 -0.120 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 9.684 -1.390 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 10.694 -2.702 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.221 -2.498 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 10.108 -4.125 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 7.544 -0.268 0.000 0.00 0.00 C+0 HETATM 32 H UNK 0 7.774 -1.790 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 5.781 0.476 0.000 0.00 0.00 C+0 HETATM 34 H UNK 0 4.271 0.174 0.000 0.00 0.00 H+0 HETATM 35 O UNK 0 4.369 -0.638 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 2.548 -0.629 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.598 2.285 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 6.106 3.739 0.000 0.00 0.00 H+0 HETATM 39 C UNK 0 6.495 1.584 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.339 -0.266 0.000 0.00 0.00 C+0 HETATM 41 H UNK 0 6.849 -1.720 0.000 0.00 0.00 H+0 HETATM 42 N UNK 0 5.183 -0.496 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 4.582 -2.506 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.049 -4.113 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 3.809 0.517 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.960 2.300 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.147 3.945 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 3.502 5.390 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 4.406 6.637 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.852 0.799 0.000 0.00 0.00 C+0 HETATM 51 H UNK 0 1.547 1.616 0.000 0.00 0.00 H+0 HETATM 52 C UNK 0 3.200 1.866 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.855 0.735 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 5.230 -0.758 0.000 0.00 0.00 H+0 HETATM 55 O UNK 0 4.998 -1.341 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 6.697 -2.219 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 1.425 -0.577 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.262 -0.849 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.809 -2.289 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.235 0.344 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 19 39 CONECT 3 2 4 CONECT 4 3 5 6 23 CONECT 5 4 CONECT 6 4 7 8 19 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 18 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 17 CONECT 15 14 16 CONECT 16 15 CONECT 17 14 18 CONECT 18 17 11 CONECT 19 6 2 20 21 CONECT 20 19 CONECT 21 19 22 27 31 CONECT 22 21 23 CONECT 23 22 4 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 CONECT 27 21 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 21 32 33 40 CONECT 32 31 CONECT 33 31 34 35 37 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 CONECT 37 33 38 39 46 CONECT 38 37 CONECT 39 37 2 40 53 CONECT 40 39 31 41 42 CONECT 41 40 CONECT 42 40 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 46 CONECT 46 45 37 47 50 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 CONECT 50 46 51 52 57 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 39 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 CONECT 57 50 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 MASTER 0 0 0 0 0 0 0 0 60 0 132 0 END SMILES for NP0137908 (3-Acetylyunaconitine)[H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=C(OC)C=C4)[C@]1([H])[C@@](C[C@]3([H])OC)(OC(C)=O)[C@@]1([H])[C@]([H])(OC)[C@@]3([H])[C@]22[C@]1([H])N(CC)C[C@]3(COC)[C@@]([H])(C[C@]2([H])OC)OC(C)=O INCHI for NP0137908 (3-Acetylyunaconitine)InChI=1S/C37H51NO12/c1-9-38-17-34(18-43-4)24(48-19(2)39)14-25(45-6)37-23-15-35(42)26(46-7)16-36(50-20(3)40,28(31(37)38)29(47-8)30(34)37)27(23)32(35)49-33(41)21-10-12-22(44-5)13-11-21/h10-13,23-32,42H,9,14-18H2,1-8H3/t23-,24?,25+,26+,27-,28+,29+,30-,31-,32-,34+,35+,36-,37+/m1/s1 3D Structure for NP0137908 (3-Acetylyunaconitine) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C37H51NO12 | |||||||||||||||
| Average Mass | 701.8100 Da | |||||||||||||||
| Monoisotopic Mass | 701.34113 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | 80787-51-5 | |||||||||||||||
| SMILES | [H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=C(OC)C=C4)[C@]1([H])[C@@](C[C@]3([H])OC)(OC(C)=O)[C@@]1([H])[C@]([H])(OC)[C@@]3([H])[C@]22[C@]1([H])N(CC)C[C@]3(COC)[C@@]([H])(C[C@]2([H])OC)OC(C)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C37H51NO12/c1-9-38-17-34(18-43-4)24(48-19(2)39)14-25(45-6)37-23-15-35(42)26(46-7)16-36(50-20(3)40,28(31(37)38)29(47-8)30(34)37)27(23)32(35)49-33(41)21-10-12-22(44-5)13-11-21/h10-13,23-32,42H,9,14-18H2,1-8H3/t23-,24?,25+,26+,27-,28+,29+,30-,31-,32-,34+,35+,36-,37+/m1/s1 | |||||||||||||||
| InChI Key | QXHJUYOYZPRGCF-BVLWMOFISA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| 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 | |||||||||||||||
