Showing NP-Card for Corallopyronin B (NP0013935)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:13:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013935 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Corallopyronin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Corallopyronin B is found in Carallococcus caralloides Cc c127, Corallococcus and Corallococcus coralloides. Based on a literature review very few articles have been published on Corallopyronin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013935 (Corallopyronin B)
Mrv1652307042106593D
82 82 0 0 0 0 999 V2000
-11.6159 0.7689 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8386 -0.5163 -2.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7260 -0.5366 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5888 0.5045 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4605 0.4628 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7039 -0.7669 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 -0.9272 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -2.4063 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4897 0.0667 -0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8175 -0.3216 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 1.5039 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4772 2.2663 -0.8277 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3479 1.9930 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.3198 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 1.4340 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 1.1874 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 0.6386 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 0.2962 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 0.3920 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 0.6377 2.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -0.0591 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -0.2708 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 -0.0949 3.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2714 -0.6305 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 -0.7921 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -1.1917 1.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2841 0.0940 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7723 -2.2011 0.7195 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1253 -2.7967 0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2016 -1.8321 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9282 -1.7757 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9662 -0.8273 -0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9415 0.1254 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 0.1887 -2.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9916 1.0434 -1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0502 2.0246 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -0.6072 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 -0.2506 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.0996 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0564 0.8542 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4109 0.7476 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9692 1.6520 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3855 -0.5811 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5490 -1.3574 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -1.4243 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2058 1.3957 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0807 0.3411 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0180 1.4146 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2778 -1.7303 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -2.4891 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8041 -3.0211 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.6073 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -0.0726 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.9235 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 1.8676 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 1.9384 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 1.9959 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 3.3317 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 1.4010 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 3.0216 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 2.7536 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 1.2368 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 1.4592 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -0.7484 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.0340 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 0.1520 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.2273 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 -0.7789 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -1.5364 2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 0.9825 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7088 0.1062 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 0.1914 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5830 -1.7403 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 -3.0138 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 -3.6014 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3439 -3.3964 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4914 -1.1491 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 -2.4856 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7564 -0.8464 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1875 2.7068 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1211 1.4890 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9753 2.6142 -2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 21 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
2 43 1 0 0 0 0
2 44 1 0 0 0 0
3 45 1 0 0 0 0
4 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 1 0 0 0
10 54 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
14 59 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 62 1 0 0 0 0
16 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
18 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
26 69 1 1 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
M END
3D MOL for NP0013935 (Corallopyronin B)
RDKit 3D
82 82 0 0 0 0 0 0 0 0999 V2000
-11.6159 0.7689 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8386 -0.5163 -2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7260 -0.5366 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5888 0.5045 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4605 0.4628 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7039 -0.7669 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 -0.9272 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -2.4063 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4897 0.0667 -0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8175 -0.3216 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 1.5039 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4772 2.2663 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 1.9930 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.3198 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 1.4340 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 1.1874 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 0.6386 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 0.2962 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 0.3920 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 0.6377 2.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -0.0591 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -0.2708 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 -0.0949 3.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2714 -0.6305 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 -0.7921 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -1.1917 1.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2841 0.0940 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7723 -2.2011 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1253 -2.7967 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2016 -1.8321 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9282 -1.7757 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9662 -0.8273 -0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9415 0.1254 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 0.1887 -2.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9916 1.0434 -1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0502 2.0246 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -0.6072 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 -0.2506 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.0996 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0564 0.8542 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4109 0.7476 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9692 1.6520 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3855 -0.5811 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5490 -1.3574 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -1.4243 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2058 1.3957 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0807 0.3411 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0180 1.4146 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2778 -1.7303 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -2.4891 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8041 -3.0211 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.6073 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -0.0726 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.9235 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 1.8676 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 1.9384 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 1.9959 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 3.3317 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 1.4010 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 3.0216 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 2.7536 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 1.2368 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 1.4592 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -0.7484 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.0340 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 0.1520 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.2273 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 -0.7789 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -1.5364 2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 0.9825 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7088 0.1062 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 0.1914 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5830 -1.7403 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 -3.0138 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 -3.6014 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3439 -3.3964 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4914 -1.1491 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 -2.4856 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7564 -0.8464 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1875 2.7068 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1211 1.4890 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9753 2.6142 -2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
25 37 1 0
37 38 1 0
38 39 2 0
38 21 1 0
1 40 1 0
1 41 1 0
1 42 1 0
2 43 1 0
2 44 1 0
3 45 1 0
4 46 1 0
5 47 1 0
5 48 1 0
6 49 1 0
8 50 1 0
8 51 1 0
8 52 1 0
9 53 1 1
10 54 1 0
11 55 1 0
11 56 1 0
12 57 1 0
12 58 1 0
14 59 1 0
14 60 1 0
14 61 1 0
15 62 1 0
16 63 1 0
18 64 1 0
18 65 1 0
18 66 1 0
23 67 1 0
24 68 1 0
26 69 1 1
27 70 1 0
27 71 1 0
27 72 1 0
28 73 1 0
28 74 1 0
29 75 1 0
29 76 1 0
30 77 1 0
31 78 1 0
32 79 1 0
36 80 1 0
36 81 1 0
36 82 1 0
M END
3D SDF for NP0013935 (Corallopyronin B)
Mrv1652307042106593D
82 82 0 0 0 0 999 V2000
-11.6159 0.7689 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8386 -0.5163 -2.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7260 -0.5366 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5888 0.5045 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4605 0.4628 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7039 -0.7669 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 -0.9272 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -2.4063 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4897 0.0667 -0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8175 -0.3216 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 1.5039 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4772 2.2663 -0.8277 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3479 1.9930 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.3198 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 1.4340 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 1.1874 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 0.6386 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 0.2962 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 0.3920 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 0.6377 2.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -0.0591 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -0.2708 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 -0.0949 3.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2714 -0.6305 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 -0.7921 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -1.1917 1.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2841 0.0940 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7723 -2.2011 0.7195 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1253 -2.7967 0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2016 -1.8321 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9282 -1.7757 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9662 -0.8273 -0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9415 0.1254 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 0.1887 -2.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9916 1.0434 -1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0502 2.0246 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -0.6072 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 -0.2506 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.0996 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0564 0.8542 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4109 0.7476 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9692 1.6520 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3855 -0.5811 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5490 -1.3574 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -1.4243 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2058 1.3957 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0807 0.3411 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0180 1.4146 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2778 -1.7303 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -2.4891 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8041 -3.0211 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.6073 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -0.0726 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.9235 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 1.8676 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 1.9384 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 1.9959 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 3.3317 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 1.4010 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 3.0216 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 2.7536 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 1.2368 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 1.4592 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -0.7484 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.0340 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 0.1520 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.2273 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 -0.7789 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -1.5364 2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 0.9825 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7088 0.1062 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 0.1914 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5830 -1.7403 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 -3.0138 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 -3.6014 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3439 -3.3964 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4914 -1.1491 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 -2.4856 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7564 -0.8464 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1875 2.7068 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1211 1.4890 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9753 2.6142 -2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 21 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
2 43 1 0 0 0 0
2 44 1 0 0 0 0
3 45 1 0 0 0 0
4 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 1 0 0 0
10 54 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
14 59 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 62 1 0 0 0 0
16 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
18 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
26 69 1 1 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013935
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C(=O)C(=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C(\[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(=O)OC(=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])N([H])C(=O)OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37)/b9-8+,19-12+,21-15+,22-13-,24-17+/t23-,25+/m1/s1
> <INCHI_KEY>
XWTHWSMCSBXZRJ-YWHKOHTISA-N
> <FORMULA>
C31H43NO7
> <MOLECULAR_WEIGHT>
541.685
> <EXACT_MASS>
541.303952729
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
62.89824677386316
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl N-[(1E,5R)-5-{4-hydroxy-3-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
> <ALOGPS_LOGP>
5.64
> <JCHEM_LOGP>
6.1925881600000015
> <ALOGPS_LOGS>
-5.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.92912024852695
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.863576762136614
> <JCHEM_PKA_STRONGEST_BASIC>
-1.300042396063474
> <JCHEM_POLAR_SURFACE_AREA>
122.16
> <JCHEM_REFRACTIVITY>
159.69620000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.62e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1E,5R)-5-{4-hydroxy-5-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013935 (Corallopyronin B)
RDKit 3D
82 82 0 0 0 0 0 0 0 0999 V2000
-11.6159 0.7689 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8386 -0.5163 -2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7260 -0.5366 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5888 0.5045 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4605 0.4628 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7039 -0.7669 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 -0.9272 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -2.4063 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4897 0.0667 -0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8175 -0.3216 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 1.5039 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4772 2.2663 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 1.9930 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.3198 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 1.4340 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 1.1874 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 0.6386 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 0.2962 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 0.3920 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 0.6377 2.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -0.0591 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -0.2708 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 -0.0949 3.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2714 -0.6305 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 -0.7921 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -1.1917 1.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2841 0.0940 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7723 -2.2011 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1253 -2.7967 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2016 -1.8321 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9282 -1.7757 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9662 -0.8273 -0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9415 0.1254 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 0.1887 -2.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9916 1.0434 -1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0502 2.0246 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -0.6072 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 -0.2506 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.0996 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0564 0.8542 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4109 0.7476 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9692 1.6520 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3855 -0.5811 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5490 -1.3574 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -1.4243 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2058 1.3957 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0807 0.3411 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0180 1.4146 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2778 -1.7303 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -2.4891 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8041 -3.0211 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.6073 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -0.0726 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.9235 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 1.8676 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 1.9384 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 1.9959 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 3.3317 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 1.4010 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 3.0216 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 2.7536 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 1.2368 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 1.4592 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -0.7484 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.0340 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 0.1520 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.2273 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 -0.7789 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -1.5364 2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 0.9825 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7088 0.1062 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 0.1914 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5830 -1.7403 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 -3.0138 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 -3.6014 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3439 -3.3964 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4914 -1.1491 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 -2.4856 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7564 -0.8464 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1875 2.7068 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1211 1.4890 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9753 2.6142 -2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
25 37 1 0
37 38 1 0
38 39 2 0
38 21 1 0
1 40 1 0
1 41 1 0
1 42 1 0
2 43 1 0
2 44 1 0
3 45 1 0
4 46 1 0
5 47 1 0
5 48 1 0
6 49 1 0
8 50 1 0
8 51 1 0
8 52 1 0
9 53 1 1
10 54 1 0
11 55 1 0
11 56 1 0
12 57 1 0
12 58 1 0
14 59 1 0
14 60 1 0
14 61 1 0
15 62 1 0
16 63 1 0
18 64 1 0
18 65 1 0
18 66 1 0
23 67 1 0
24 68 1 0
26 69 1 1
27 70 1 0
27 71 1 0
27 72 1 0
28 73 1 0
28 74 1 0
29 75 1 0
29 76 1 0
30 77 1 0
31 78 1 0
32 79 1 0
36 80 1 0
36 81 1 0
36 82 1 0
M END
PDB for NP0013935 (Corallopyronin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -11.616 0.769 -2.262 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.839 -0.516 -2.348 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.726 -0.537 -1.336 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.589 0.504 -0.554 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.460 0.463 0.460 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.704 -0.767 0.375 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.462 -0.927 0.054 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.943 -2.406 0.059 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.490 0.067 -0.331 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.817 -0.322 -1.538 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.756 1.504 -0.341 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.477 2.266 -0.828 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.348 1.993 0.069 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.429 2.320 1.495 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.196 1.434 -0.378 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.123 1.187 0.541 0.00 0.00 C+0 HETATM 17 C UNK 0 0.086 0.639 0.238 0.00 0.00 C+0 HETATM 18 C UNK 0 0.209 0.296 -1.194 0.00 0.00 C+0 HETATM 19 C UNK 0 1.022 0.392 1.292 0.00 0.00 C+0 HETATM 20 O UNK 0 0.525 0.638 2.497 0.00 0.00 O+0 HETATM 21 C UNK 0 2.375 -0.059 1.351 0.00 0.00 C+0 HETATM 22 C UNK 0 2.970 -0.271 2.637 0.00 0.00 C+0 HETATM 23 O UNK 0 2.169 -0.095 3.739 0.00 0.00 O+0 HETATM 24 C UNK 0 4.271 -0.631 2.798 0.00 0.00 C+0 HETATM 25 C UNK 0 5.028 -0.792 1.675 0.00 0.00 C+0 HETATM 26 C UNK 0 6.485 -1.192 1.771 0.00 0.00 C+0 HETATM 27 C UNK 0 7.284 0.094 1.583 0.00 0.00 C+0 HETATM 28 C UNK 0 6.772 -2.201 0.720 0.00 0.00 C+0 HETATM 29 C UNK 0 8.125 -2.797 0.663 0.00 0.00 C+0 HETATM 30 C UNK 0 9.202 -1.832 0.462 0.00 0.00 C+0 HETATM 31 C UNK 0 9.928 -1.776 -0.666 0.00 0.00 C+0 HETATM 32 N UNK 0 10.966 -0.827 -0.828 0.00 0.00 N+0 HETATM 33 C UNK 0 10.941 0.125 -1.878 0.00 0.00 C+0 HETATM 34 O UNK 0 10.016 0.189 -2.717 0.00 0.00 O+0 HETATM 35 O UNK 0 11.992 1.043 -1.994 0.00 0.00 O+0 HETATM 36 C UNK 0 12.050 2.025 -3.008 0.00 0.00 C+0 HETATM 37 O UNK 0 4.517 -0.607 0.508 0.00 0.00 O+0 HETATM 38 C UNK 0 3.236 -0.251 0.304 0.00 0.00 C+0 HETATM 39 O UNK 0 2.876 -0.100 -0.874 0.00 0.00 O+0 HETATM 40 H UNK 0 -12.056 0.854 -1.244 0.00 0.00 H+0 HETATM 41 H UNK 0 -12.411 0.748 -3.042 0.00 0.00 H+0 HETATM 42 H UNK 0 -10.969 1.652 -2.441 0.00 0.00 H+0 HETATM 43 H UNK 0 -10.386 -0.581 -3.351 0.00 0.00 H+0 HETATM 44 H UNK 0 -11.549 -1.357 -2.157 0.00 0.00 H+0 HETATM 45 H UNK 0 -9.105 -1.424 -1.323 0.00 0.00 H+0 HETATM 46 H UNK 0 -10.206 1.396 -0.561 0.00 0.00 H+0 HETATM 47 H UNK 0 -9.081 0.341 1.448 0.00 0.00 H+0 HETATM 48 H UNK 0 -8.018 1.415 0.587 0.00 0.00 H+0 HETATM 49 H UNK 0 -8.278 -1.730 0.623 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.097 -2.489 -0.621 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.804 -3.021 -0.265 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.751 -2.607 1.118 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.617 -0.073 0.422 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.464 -0.924 -1.983 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.525 1.868 -1.034 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.925 1.938 0.669 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.277 1.996 -1.880 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.784 3.332 -0.823 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.298 1.401 2.140 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.576 3.022 1.711 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.402 2.754 1.780 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.211 1.237 -1.423 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.249 1.459 1.604 0.00 0.00 H+0 HETATM 64 H UNK 0 0.630 -0.748 -1.274 0.00 0.00 H+0 HETATM 65 H UNK 0 0.771 1.034 -1.746 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.820 0.152 -1.656 0.00 0.00 H+0 HETATM 67 H UNK 0 2.437 -0.227 4.694 0.00 0.00 H+0 HETATM 68 H UNK 0 4.670 -0.779 3.810 0.00 0.00 H+0 HETATM 69 H UNK 0 6.663 -1.536 2.791 0.00 0.00 H+0 HETATM 70 H UNK 0 6.586 0.983 1.601 0.00 0.00 H+0 HETATM 71 H UNK 0 7.709 0.106 0.575 0.00 0.00 H+0 HETATM 72 H UNK 0 8.046 0.191 2.341 0.00 0.00 H+0 HETATM 73 H UNK 0 6.583 -1.740 -0.316 0.00 0.00 H+0 HETATM 74 H UNK 0 5.990 -3.014 0.828 0.00 0.00 H+0 HETATM 75 H UNK 0 8.145 -3.601 -0.142 0.00 0.00 H+0 HETATM 76 H UNK 0 8.344 -3.396 1.605 0.00 0.00 H+0 HETATM 77 H UNK 0 9.491 -1.149 1.218 0.00 0.00 H+0 HETATM 78 H UNK 0 9.680 -2.486 -1.434 0.00 0.00 H+0 HETATM 79 H UNK 0 11.756 -0.846 -0.152 0.00 0.00 H+0 HETATM 80 H UNK 0 11.188 2.707 -2.967 0.00 0.00 H+0 HETATM 81 H UNK 0 12.121 1.489 -4.000 0.00 0.00 H+0 HETATM 82 H UNK 0 12.975 2.614 -2.865 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 43 44 CONECT 3 2 4 45 CONECT 4 3 5 46 CONECT 5 4 6 47 48 CONECT 6 5 7 49 CONECT 7 6 8 9 CONECT 8 7 50 51 52 CONECT 9 7 10 11 53 CONECT 10 9 54 CONECT 11 9 12 55 56 CONECT 12 11 13 57 58 CONECT 13 12 14 15 CONECT 14 13 59 60 61 CONECT 15 13 16 62 CONECT 16 15 17 63 CONECT 17 16 18 19 CONECT 18 17 64 65 66 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 38 CONECT 22 21 23 24 CONECT 23 22 67 CONECT 24 22 25 68 CONECT 25 24 26 37 CONECT 26 25 27 28 69 CONECT 27 26 70 71 72 CONECT 28 26 29 73 74 CONECT 29 28 30 75 76 CONECT 30 29 31 77 CONECT 31 30 32 78 CONECT 32 31 33 79 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 80 81 82 CONECT 37 25 38 CONECT 38 37 39 21 CONECT 39 38 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 2 CONECT 45 3 CONECT 46 4 CONECT 47 5 CONECT 48 5 CONECT 49 6 CONECT 50 8 CONECT 51 8 CONECT 52 8 CONECT 53 9 CONECT 54 10 CONECT 55 11 CONECT 56 11 CONECT 57 12 CONECT 58 12 CONECT 59 14 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 16 CONECT 64 18 CONECT 65 18 CONECT 66 18 CONECT 67 23 CONECT 68 24 CONECT 69 26 CONECT 70 27 CONECT 71 27 CONECT 72 27 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 30 CONECT 78 31 CONECT 79 32 CONECT 80 36 CONECT 81 36 CONECT 82 36 MASTER 0 0 0 0 0 0 0 0 82 0 164 0 END SMILES for NP0013935 (Corallopyronin B)[H]OC1=C(C(=O)C(=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C(\[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(=O)OC(=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])N([H])C(=O)OC([H])([H])[H] INCHI for NP0013935 (Corallopyronin B)InChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37)/b9-8+,19-12+,21-15+,22-13-,24-17+/t23-,25+/m1/s1 3D Structure for NP0013935 (Corallopyronin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C31H43NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 541.6850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 541.30395 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl N-[(1E,5R)-5-{4-hydroxy-3-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl N-[(1E,5R)-5-{4-hydroxy-5-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC\C=C\C\C=C(\C)C(O)CC\C(C)=C\C=C(/C)C(=O)C1=C(O)C=C(OC1=O)C(C)CC\C=C\NC(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37)/b9-8+,19-12+,21-15+,22-13-,24-17+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XWTHWSMCSBXZRJ-YWHKOHTISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA028498 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018627 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 135514654 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
