Showing NP-Card for Phomopsterone B (NP0015998)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:06:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phomopsterone B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phomopsterone B is found in Phomopsis. Based on a literature review very few articles have been published on (1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0¹,¹³.0⁴,⁹]Heptadec-4-ene-3,6,17-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015998 (Phomopsterone B)
Mrv1652306242117263D
74 77 0 0 0 0 999 V2000
3.9020 -0.5320 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -0.3524 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -0.9823 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -1.1439 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 -0.5613 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.5865 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3062 0.8681 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3130 1.3873 -0.7760 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1172 0.4197 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 0.4275 -2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -0.5628 -0.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7017 -1.3698 -1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1634 -1.4894 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 -2.5262 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 -0.3575 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -0.0430 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 1.1490 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.1148 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 2.3372 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2970 1.9349 -0.3243 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0824 0.5181 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7758 0.4566 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 0.1103 0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6392 -0.8707 1.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8317 -2.0488 1.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8586 -1.3751 0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3980 -2.5463 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 0.5569 0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5023 1.8838 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 0.0962 0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6056 -0.2149 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 1.2394 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -1.3087 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -0.9145 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 0.4551 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 -1.5380 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -2.2509 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 0.5081 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -1.0092 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.8552 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 -0.5776 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 1.1227 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 1.5440 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.8548 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 2.2599 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -0.7909 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 -2.3183 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6403 -0.6811 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9854 2.9674 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9966 2.9669 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 2.1218 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 2.5851 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 1.3527 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -0.4049 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 0.5544 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 1.0632 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -1.3231 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 -0.4416 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -2.4816 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 -2.7900 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -2.2758 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -3.0615 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 -3.3774 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.8619 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 1.8816 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 2.7361 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 2.0294 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -0.8107 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6873 -0.0172 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -1.3340 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3887 0.2193 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7319 1.9609 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 1.7578 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2683 0.8223 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 9 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
2 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
26 6 1 0 0 0 0
23 11 1 0 0 0 0
26 11 1 0 0 0 0
21 15 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
3 36 1 0 0 0 0
4 37 1 1 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 41 1 1 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
16 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 1 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 1 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 1 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
M END
3D MOL for NP0015998 (Phomopsterone B)
RDKit 3D
74 77 0 0 0 0 0 0 0 0999 V2000
3.9020 -0.5320 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -0.3524 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -0.9823 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -1.1439 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 -0.5613 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.5865 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3062 0.8681 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 1.3873 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 0.4197 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 0.4275 -2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -0.5628 -0.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7017 -1.3698 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -1.4894 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 -2.5262 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 -0.3575 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -0.0430 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 1.1490 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.1148 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 2.3372 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 1.9349 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 0.5181 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7758 0.4566 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 0.1103 0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6392 -0.8707 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 -2.0488 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -1.3751 0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3980 -2.5463 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 0.5569 0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5023 1.8838 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 0.0962 0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6056 -0.2149 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 1.2394 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -1.3087 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -0.9145 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 0.4551 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 -1.5380 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -2.2509 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 0.5081 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -1.0092 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.8552 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 -0.5776 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 1.1227 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 1.5440 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.8548 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 2.2599 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -0.7909 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 -2.3183 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6403 -0.6811 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9854 2.9674 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9966 2.9669 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 2.1218 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 2.5851 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 1.3527 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -0.4049 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 0.5544 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 1.0632 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -1.3231 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 -0.4416 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -2.4816 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 -2.7900 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -2.2758 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -3.0615 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 -3.3774 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.8619 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 1.8816 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 2.7361 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 2.0294 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -0.8107 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6873 -0.0172 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -1.3340 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3887 0.2193 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7319 1.9609 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 1.7578 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2683 0.8223 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
11 9 1 6
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 1
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
2 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
26 6 1 0
23 11 1 0
26 11 1 0
21 15 1 0
1 33 1 0
1 34 1 0
1 35 1 0
3 36 1 0
4 37 1 1
5 38 1 0
5 39 1 0
5 40 1 0
6 41 1 1
7 42 1 0
7 43 1 0
8 44 1 0
8 45 1 0
12 46 1 0
12 47 1 0
16 48 1 0
19 49 1 0
19 50 1 0
20 51 1 0
20 52 1 0
22 53 1 0
22 54 1 0
22 55 1 0
23 56 1 1
24 57 1 0
24 58 1 0
25 59 1 0
25 60 1 0
27 61 1 0
27 62 1 0
27 63 1 0
28 64 1 1
29 65 1 0
29 66 1 0
29 67 1 0
30 68 1 1
31 69 1 0
31 70 1 0
31 71 1 0
32 72 1 0
32 73 1 0
32 74 1 0
M END
3D SDF for NP0015998 (Phomopsterone B)
Mrv1652306242117263D
74 77 0 0 0 0 999 V2000
3.9020 -0.5320 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -0.3524 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -0.9823 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -1.1439 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 -0.5613 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.5865 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3062 0.8681 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3130 1.3873 -0.7760 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1172 0.4197 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 0.4275 -2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -0.5628 -0.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7017 -1.3698 -1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1634 -1.4894 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 -2.5262 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 -0.3575 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -0.0430 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 1.1490 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.1148 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 2.3372 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2970 1.9349 -0.3243 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0824 0.5181 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7758 0.4566 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 0.1103 0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6392 -0.8707 1.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8317 -2.0488 1.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8586 -1.3751 0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3980 -2.5463 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 0.5569 0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5023 1.8838 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 0.0962 0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6056 -0.2149 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 1.2394 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -1.3087 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -0.9145 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 0.4551 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 -1.5380 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -2.2509 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 0.5081 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -1.0092 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.8552 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 -0.5776 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 1.1227 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 1.5440 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.8548 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 2.2599 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -0.7909 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 -2.3183 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6403 -0.6811 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9854 2.9674 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9966 2.9669 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 2.1218 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 2.5851 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 1.3527 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -0.4049 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 0.5544 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 1.0632 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -1.3231 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 -0.4416 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -2.4816 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 -2.7900 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -2.2758 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -3.0615 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 -3.3774 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.8619 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 1.8816 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 2.7361 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 2.0294 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -0.8107 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6873 -0.0172 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -1.3340 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3887 0.2193 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7319 1.9609 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 1.7578 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2683 0.8223 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 9 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
2 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
26 6 1 0 0 0 0
23 11 1 0 0 0 0
26 11 1 0 0 0 0
21 15 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
3 36 1 0 0 0 0
4 37 1 1 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 41 1 1 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
16 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 1 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 1 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 1 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015998
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]\C(=C(/C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C(=O)[C@]23C([H])([H])C(=O)C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H42O3/c1-17(2)20(5)18(3)14-19(4)22-8-9-26(32)29-16-24(31)23-15-21(30)10-12-27(23,6)25(29)11-13-28(22,29)7/h14-15,17,19-20,22,25H,8-13,16H2,1-7H3/b18-14-/t19-,20-,22-,25-,27+,28-,29+/m1/s1
> <INCHI_KEY>
BVMOANOTEXFTJU-TZBVVVHISA-N
> <FORMULA>
C29H42O3
> <MOLECULAR_WEIGHT>
438.652
> <EXACT_MASS>
438.313395212
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
51.53569658293967
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,3Z,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{1,13}.0^{4,9}]heptadec-4-ene-3,6,17-trione
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
6.527054990999997
> <ALOGPS_LOGS>
-5.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.611133207464523
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.48892342039681
> <JCHEM_PKA_STRONGEST_BASIC>
-6.570292119817041
> <JCHEM_POLAR_SURFACE_AREA>
51.21
> <JCHEM_REFRACTIVITY>
130.82519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,3Z,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{1,13}.0^{4,9}]heptadec-4-ene-3,6,17-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015998 (Phomopsterone B)
RDKit 3D
74 77 0 0 0 0 0 0 0 0999 V2000
3.9020 -0.5320 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -0.3524 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -0.9823 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -1.1439 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 -0.5613 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.5865 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3062 0.8681 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 1.3873 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 0.4197 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 0.4275 -2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -0.5628 -0.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7017 -1.3698 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -1.4894 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 -2.5262 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 -0.3575 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -0.0430 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 1.1490 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.1148 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 2.3372 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 1.9349 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 0.5181 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7758 0.4566 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 0.1103 0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6392 -0.8707 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 -2.0488 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -1.3751 0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3980 -2.5463 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 0.5569 0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5023 1.8838 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 0.0962 0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6056 -0.2149 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 1.2394 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -1.3087 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -0.9145 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 0.4551 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 -1.5380 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -2.2509 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 0.5081 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -1.0092 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.8552 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 -0.5776 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 1.1227 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 1.5440 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.8548 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 2.2599 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -0.7909 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 -2.3183 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6403 -0.6811 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9854 2.9674 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9966 2.9669 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 2.1218 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 2.5851 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 1.3527 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -0.4049 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 0.5544 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 1.0632 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -1.3231 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 -0.4416 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -2.4816 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 -2.7900 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -2.2758 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -3.0615 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 -3.3774 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.8619 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 1.8816 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 2.7361 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 2.0294 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -0.8107 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6873 -0.0172 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -1.3340 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3887 0.2193 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7319 1.9609 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 1.7578 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2683 0.8223 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
11 9 1 6
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 1
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
2 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
26 6 1 0
23 11 1 0
26 11 1 0
21 15 1 0
1 33 1 0
1 34 1 0
1 35 1 0
3 36 1 0
4 37 1 1
5 38 1 0
5 39 1 0
5 40 1 0
6 41 1 1
7 42 1 0
7 43 1 0
8 44 1 0
8 45 1 0
12 46 1 0
12 47 1 0
16 48 1 0
19 49 1 0
19 50 1 0
20 51 1 0
20 52 1 0
22 53 1 0
22 54 1 0
22 55 1 0
23 56 1 1
24 57 1 0
24 58 1 0
25 59 1 0
25 60 1 0
27 61 1 0
27 62 1 0
27 63 1 0
28 64 1 1
29 65 1 0
29 66 1 0
29 67 1 0
30 68 1 1
31 69 1 0
31 70 1 0
31 71 1 0
32 72 1 0
32 73 1 0
32 74 1 0
M END
PDB for NP0015998 (Phomopsterone B)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 3.902 -0.532 -2.056 0.00 0.00 C+0 HETATM 2 C UNK 0 3.465 -0.352 -0.589 0.00 0.00 C+0 HETATM 3 C UNK 0 2.358 -0.982 -0.281 0.00 0.00 C+0 HETATM 4 C UNK 0 1.549 -1.144 0.901 0.00 0.00 C+0 HETATM 5 C UNK 0 2.145 -0.561 2.144 0.00 0.00 C+0 HETATM 6 C UNK 0 0.133 -0.587 0.765 0.00 0.00 C+0 HETATM 7 C UNK 0 0.306 0.868 0.468 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.313 1.387 -0.776 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.117 0.420 -1.507 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.121 0.428 -2.722 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.920 -0.563 -0.705 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.702 -1.370 -1.676 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.163 -1.489 -1.338 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.826 -2.526 -1.533 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.829 -0.358 -0.768 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.100 -0.043 -1.010 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.672 1.149 -0.368 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.837 1.115 0.008 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.748 2.337 -0.227 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.297 1.935 -0.324 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.082 0.518 0.154 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.776 0.457 1.524 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.686 0.110 0.378 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.639 -0.871 1.524 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.832 -2.049 1.058 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.859 -1.375 0.061 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.398 -2.546 -0.775 0.00 0.00 C+0 HETATM 28 C UNK 0 4.309 0.557 0.177 0.00 0.00 C+0 HETATM 29 C UNK 0 4.502 1.884 -0.634 0.00 0.00 C+0 HETATM 30 C UNK 0 5.700 0.096 0.494 0.00 0.00 C+0 HETATM 31 C UNK 0 6.606 -0.215 -0.645 0.00 0.00 C+0 HETATM 32 C UNK 0 6.400 1.239 1.272 0.00 0.00 C+0 HETATM 33 H UNK 0 4.666 -1.309 -2.103 0.00 0.00 H+0 HETATM 34 H UNK 0 3.038 -0.915 -2.652 0.00 0.00 H+0 HETATM 35 H UNK 0 4.218 0.455 -2.405 0.00 0.00 H+0 HETATM 36 H UNK 0 1.948 -1.538 -1.213 0.00 0.00 H+0 HETATM 37 H UNK 0 1.495 -2.251 1.147 0.00 0.00 H+0 HETATM 38 H UNK 0 1.976 0.508 2.302 0.00 0.00 H+0 HETATM 39 H UNK 0 1.576 -1.009 3.064 0.00 0.00 H+0 HETATM 40 H UNK 0 3.169 -0.855 2.377 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.196 -0.578 1.867 0.00 0.00 H+0 HETATM 42 H UNK 0 1.411 1.123 0.351 0.00 0.00 H+0 HETATM 43 H UNK 0 0.062 1.544 1.349 0.00 0.00 H+0 HETATM 44 H UNK 0 0.420 1.855 -1.500 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.992 2.260 -0.532 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.732 -0.791 -2.661 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.277 -2.318 -1.986 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.640 -0.681 -1.656 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.985 2.967 -1.135 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.997 2.967 0.636 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.904 2.122 -1.334 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.729 2.585 0.375 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.423 1.353 1.707 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.438 -0.405 1.630 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.012 0.554 2.354 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.138 1.063 0.634 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.643 -1.323 1.759 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.240 -0.442 2.459 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.193 -2.482 1.858 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.431 -2.790 0.526 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.226 -2.276 -1.834 0.00 0.00 H+0 HETATM 62 H UNK 0 0.438 -3.062 -0.280 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.179 -3.377 -0.759 0.00 0.00 H+0 HETATM 64 H UNK 0 3.840 0.862 1.112 0.00 0.00 H+0 HETATM 65 H UNK 0 5.478 1.882 -1.087 0.00 0.00 H+0 HETATM 66 H UNK 0 4.502 2.736 0.107 0.00 0.00 H+0 HETATM 67 H UNK 0 3.637 2.029 -1.280 0.00 0.00 H+0 HETATM 68 H UNK 0 5.677 -0.811 1.157 0.00 0.00 H+0 HETATM 69 H UNK 0 7.687 -0.017 -0.345 0.00 0.00 H+0 HETATM 70 H UNK 0 6.614 -1.334 -0.787 0.00 0.00 H+0 HETATM 71 H UNK 0 6.389 0.219 -1.610 0.00 0.00 H+0 HETATM 72 H UNK 0 6.732 1.961 0.500 0.00 0.00 H+0 HETATM 73 H UNK 0 5.678 1.758 1.923 0.00 0.00 H+0 HETATM 74 H UNK 0 7.268 0.822 1.797 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 28 CONECT 3 2 4 36 CONECT 4 3 5 6 37 CONECT 5 4 38 39 40 CONECT 6 4 7 26 41 CONECT 7 6 8 42 43 CONECT 8 7 9 44 45 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 23 26 CONECT 12 11 13 46 47 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 21 CONECT 16 15 17 48 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 49 50 CONECT 20 19 21 51 52 CONECT 21 20 22 23 15 CONECT 22 21 53 54 55 CONECT 23 21 24 11 56 CONECT 24 23 25 57 58 CONECT 25 24 26 59 60 CONECT 26 25 27 6 11 CONECT 27 26 61 62 63 CONECT 28 2 29 30 64 CONECT 29 28 65 66 67 CONECT 30 28 31 32 68 CONECT 31 30 69 70 71 CONECT 32 30 72 73 74 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 12 CONECT 47 12 CONECT 48 16 CONECT 49 19 CONECT 50 19 CONECT 51 20 CONECT 52 20 CONECT 53 22 CONECT 54 22 CONECT 55 22 CONECT 56 23 CONECT 57 24 CONECT 58 24 CONECT 59 25 CONECT 60 25 CONECT 61 27 CONECT 62 27 CONECT 63 27 CONECT 64 28 CONECT 65 29 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 31 CONECT 71 31 CONECT 72 32 CONECT 73 32 CONECT 74 32 MASTER 0 0 0 0 0 0 0 0 74 0 154 0 END SMILES for NP0015998 (Phomopsterone B)[H]\C(=C(/C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C(=O)[C@]23C([H])([H])C(=O)C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[H] INCHI for NP0015998 (Phomopsterone B)InChI=1S/C29H42O3/c1-17(2)20(5)18(3)14-19(4)22-8-9-26(32)29-16-24(31)23-15-21(30)10-12-27(23,6)25(29)11-13-28(22,29)7/h14-15,17,19-20,22,25H,8-13,16H2,1-7H3/b18-14-/t19-,20-,22-,25-,27+,28-,29+/m1/s1 3D Structure for NP0015998 (Phomopsterone B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H42O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 438.6520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 438.31340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,3Z,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{1,13}.0^{4,9}]heptadec-4-ene-3,6,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,3Z,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{1,13}.0^{4,9}]heptadec-4-ene-3,6,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@@H](C)C(C)=C[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C29H42O3/c1-17(2)20(5)18(3)14-19(4)22-8-9-26(32)29-16-24(31)23-15-21(30)10-12-27(23,6)25(29)11-13-28(22,29)7/h14-15,17,19-20,22,25H,8-13,16H2,1-7H3/t19-,20-,22-,25-,27+,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BVMOANOTEXFTJU-TZBVVVHISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139591048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
