Showing NP-Card for Corallopyronin A (NP0013934)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:13:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Corallopyronin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Corallopyronin A is found in Carallococcus caralloides Cc c127, Corallococcus and Corallococcus coralloides. Corallopyronin A was first documented in 1985 (PMID: 2581926). Based on a literature review very few articles have been published on Corallopyronin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013934 (Corallopyronin A)
Mrv1652307042106593D
79 79 0 0 0 0 999 V2000
-9.2686 -1.9738 3.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -1.7553 3.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9674 -2.6251 3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 -2.4050 3.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1852 -1.1406 3.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 -0.0673 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 1.1285 4.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 0.0952 2.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9263 -1.0173 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0785 1.1199 1.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6367 1.2978 -0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2657 1.7776 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 3.0834 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 1.0524 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 1.5783 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 0.8846 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 -0.4289 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 1.4948 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 2.7306 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 1.1045 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 2.0760 -2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.3698 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 1.7669 -2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 0.5233 -3.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4249 0.1871 -3.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9232 1.1969 -5.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5358 -0.1660 -3.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3996 -1.3385 -2.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4292 -1.3311 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 -0.3249 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -0.3379 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -1.4564 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -2.6550 0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -1.3056 2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 -2.4459 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -0.3483 -3.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -0.1001 -3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -1.0860 -3.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4655 -3.0169 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6073 -1.8668 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7758 -1.2106 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3415 -0.8690 4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 -3.5316 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 -2.5058 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 -3.2610 3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 -1.0699 4.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 0.7185 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 1.9116 3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 1.4970 4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 0.6513 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4127 -1.1411 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 2.0739 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 0.7376 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 2.1008 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 0.3924 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 3.7431 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 3.0001 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 3.5903 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 0.1203 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 2.5586 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 -1.2156 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -0.3942 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.6186 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 4.0597 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 2.5112 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2717 -0.7562 -4.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2315 2.1022 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 0.6731 -5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0518 1.3586 -5.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9235 0.6912 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4228 -0.3875 -3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1334 -2.2185 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 -1.6791 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -2.3264 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 0.6732 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.6026 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -3.2751 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -2.6613 3.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -2.3270 3.2351 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
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
24 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 20 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 50 1 1 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
25 66 1 6 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
M END
3D MOL for NP0013934 (Corallopyronin A)
RDKit 3D
79 79 0 0 0 0 0 0 0 0999 V2000
-9.2686 -1.9738 3.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -1.7553 3.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9674 -2.6251 3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 -2.4050 3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 -1.1406 3.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 -0.0673 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 1.1285 4.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 0.0952 2.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9263 -1.0173 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0785 1.1199 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 1.2978 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 1.7776 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 3.0834 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 1.0524 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 1.5783 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 0.8846 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 -0.4289 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 1.4948 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 2.7306 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 1.1045 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 2.0760 -2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.3698 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 1.7669 -2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 0.5233 -3.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4249 0.1871 -3.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9232 1.1969 -5.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5358 -0.1660 -3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3996 -1.3385 -2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 -1.3311 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 -0.3249 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -0.3379 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -1.4564 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -2.6550 0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -1.3056 2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 -2.4459 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -0.3483 -3.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -0.1001 -3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -1.0860 -3.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4655 -3.0169 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6073 -1.8668 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7758 -1.2106 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3415 -0.8690 4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 -3.5316 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 -2.5058 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 -3.2610 3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 -1.0699 4.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 0.7185 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 1.9116 3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 1.4970 4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 0.6513 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4127 -1.1411 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 2.0739 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 0.7376 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 2.1008 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 0.3924 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 3.7431 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 3.0001 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 3.5903 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 0.1203 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 2.5586 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 -1.2156 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -0.3942 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.6186 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 4.0597 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 2.5112 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2717 -0.7562 -4.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2315 2.1022 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 0.6731 -5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0518 1.3586 -5.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9235 0.6912 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4228 -0.3875 -3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1334 -2.2185 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 -1.6791 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -2.3264 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 0.6732 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.6026 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -3.2751 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -2.6613 3.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -2.3270 3.2351 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
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
24 36 1 0
36 37 1 0
37 38 2 0
37 20 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 0
7 47 1 0
7 48 1 0
7 49 1 0
8 50 1 1
9 51 1 0
10 52 1 0
10 53 1 0
11 54 1 0
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 0
15 60 1 0
17 61 1 0
17 62 1 0
17 63 1 0
22 64 1 0
23 65 1 0
25 66 1 6
26 67 1 0
26 68 1 0
26 69 1 0
27 70 1 0
27 71 1 0
28 72 1 0
28 73 1 0
29 74 1 0
30 75 1 0
31 76 1 0
35 77 1 0
35 78 1 0
35 79 1 0
M END
3D SDF for NP0013934 (Corallopyronin A)
Mrv1652307042106593D
79 79 0 0 0 0 999 V2000
-9.2686 -1.9738 3.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -1.7553 3.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9674 -2.6251 3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 -2.4050 3.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1852 -1.1406 3.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 -0.0673 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 1.1285 4.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 0.0952 2.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9263 -1.0173 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0785 1.1199 1.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6367 1.2978 -0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2657 1.7776 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 3.0834 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 1.0524 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 1.5783 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 0.8846 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 -0.4289 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 1.4948 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 2.7306 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 1.1045 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 2.0760 -2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.3698 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 1.7669 -2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 0.5233 -3.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4249 0.1871 -3.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9232 1.1969 -5.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5358 -0.1660 -3.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3996 -1.3385 -2.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4292 -1.3311 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 -0.3249 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -0.3379 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -1.4564 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -2.6550 0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -1.3056 2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 -2.4459 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -0.3483 -3.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -0.1001 -3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -1.0860 -3.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4655 -3.0169 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6073 -1.8668 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7758 -1.2106 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3415 -0.8690 4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 -3.5316 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 -2.5058 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 -3.2610 3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 -1.0699 4.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 0.7185 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 1.9116 3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 1.4970 4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 0.6513 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4127 -1.1411 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 2.0739 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 0.7376 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 2.1008 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 0.3924 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 3.7431 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 3.0001 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 3.5903 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 0.1203 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 2.5586 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 -1.2156 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -0.3942 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.6186 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 4.0597 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 2.5112 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2717 -0.7562 -4.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2315 2.1022 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 0.6731 -5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0518 1.3586 -5.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9235 0.6912 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4228 -0.3875 -3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1334 -2.2185 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 -1.6791 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -2.3264 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 0.6732 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.6026 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -3.2751 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -2.6613 3.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -2.3270 3.2351 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
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
24 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 20 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 50 1 1 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
15 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
25 66 1 6 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013934
> <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])[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/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12-,23-16+/t22-,24-/m0/s1
> <INCHI_KEY>
FPBHSTHTCPCNBS-XGPZOFPVSA-N
> <FORMULA>
C30H41NO7
> <MOLECULAR_WEIGHT>
527.658
> <EXACT_MASS>
527.288302664
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
59.27183132989086
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl N-[(1E,5S)-5-{4-hydroxy-3-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
> <ALOGPS_LOGP>
5.48
> <JCHEM_LOGP>
5.748019495
> <ALOGPS_LOGS>
-5.70
> <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>
-1.3000423959987808
> <JCHEM_POLAR_SURFACE_AREA>
122.16
> <JCHEM_REFRACTIVITY>
155.0952
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1E,5S)-5-{4-hydroxy-5-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013934 (Corallopyronin A)
RDKit 3D
79 79 0 0 0 0 0 0 0 0999 V2000
-9.2686 -1.9738 3.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -1.7553 3.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9674 -2.6251 3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 -2.4050 3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 -1.1406 3.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 -0.0673 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 1.1285 4.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 0.0952 2.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9263 -1.0173 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0785 1.1199 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 1.2978 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 1.7776 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 3.0834 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 1.0524 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 1.5783 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 0.8846 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 -0.4289 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 1.4948 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 2.7306 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 1.1045 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 2.0760 -2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.3698 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 1.7669 -2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 0.5233 -3.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4249 0.1871 -3.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9232 1.1969 -5.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5358 -0.1660 -3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3996 -1.3385 -2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 -1.3311 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 -0.3249 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -0.3379 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 -1.4564 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -2.6550 0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -1.3056 2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 -2.4459 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -0.3483 -3.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -0.1001 -3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -1.0860 -3.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4655 -3.0169 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6073 -1.8668 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7758 -1.2106 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3415 -0.8690 4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 -3.5316 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 -2.5058 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 -3.2610 3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 -1.0699 4.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 0.7185 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 1.9116 3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 1.4970 4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 0.6513 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4127 -1.1411 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 2.0739 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 0.7376 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 2.1008 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 0.3924 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 3.7431 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 3.0001 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 3.5903 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 0.1203 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 2.5586 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 -1.2156 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -0.3942 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.6186 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 4.0597 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 2.5112 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2717 -0.7562 -4.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2315 2.1022 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 0.6731 -5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0518 1.3586 -5.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9235 0.6912 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4228 -0.3875 -3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1334 -2.2185 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 -1.6791 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -2.3264 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 0.6732 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.6026 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -3.2751 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -2.6613 3.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -2.3270 3.2351 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
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
24 36 1 0
36 37 1 0
37 38 2 0
37 20 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 0
7 47 1 0
7 48 1 0
7 49 1 0
8 50 1 1
9 51 1 0
10 52 1 0
10 53 1 0
11 54 1 0
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 0
15 60 1 0
17 61 1 0
17 62 1 0
17 63 1 0
22 64 1 0
23 65 1 0
25 66 1 6
26 67 1 0
26 68 1 0
26 69 1 0
27 70 1 0
27 71 1 0
28 72 1 0
28 73 1 0
29 74 1 0
30 75 1 0
31 76 1 0
35 77 1 0
35 78 1 0
35 79 1 0
M END
PDB for NP0013934 (Corallopyronin A)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 -9.269 -1.974 3.852 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.777 -1.755 3.820 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.967 -2.625 3.252 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.468 -2.405 3.219 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.185 -1.141 3.893 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.637 -0.067 3.386 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.457 1.129 4.319 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.202 0.095 2.001 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.926 -1.017 1.267 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.079 1.120 1.262 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.637 1.298 -0.161 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.266 1.778 -0.338 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.819 3.083 0.200 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.330 1.052 -1.004 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.002 1.578 -1.146 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.039 0.885 -1.800 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.376 -0.429 -2.365 0.00 0.00 C+0 HETATM 18 C UNK 0 1.264 1.495 -1.958 0.00 0.00 C+0 HETATM 19 O UNK 0 1.290 2.731 -1.467 0.00 0.00 O+0 HETATM 20 C UNK 0 2.509 1.105 -2.505 0.00 0.00 C+0 HETATM 21 C UNK 0 3.537 2.076 -2.494 0.00 0.00 C+0 HETATM 22 O UNK 0 3.333 3.370 -2.014 0.00 0.00 O+0 HETATM 23 C UNK 0 4.763 1.767 -2.958 0.00 0.00 C+0 HETATM 24 C UNK 0 5.114 0.523 -3.466 0.00 0.00 C+0 HETATM 25 C UNK 0 6.425 0.187 -3.965 0.00 0.00 C+0 HETATM 26 C UNK 0 6.923 1.197 -5.016 0.00 0.00 C+0 HETATM 27 C UNK 0 7.536 -0.166 -3.066 0.00 0.00 C+0 HETATM 28 C UNK 0 7.400 -1.339 -2.188 0.00 0.00 C+0 HETATM 29 C UNK 0 6.429 -1.331 -1.102 0.00 0.00 C+0 HETATM 30 C UNK 0 5.848 -0.325 -0.519 0.00 0.00 C+0 HETATM 31 N UNK 0 4.908 -0.338 0.527 0.00 0.00 N+0 HETATM 32 C UNK 0 4.377 -1.456 1.201 0.00 0.00 C+0 HETATM 33 O UNK 0 4.670 -2.655 0.964 0.00 0.00 O+0 HETATM 34 O UNK 0 3.432 -1.306 2.243 0.00 0.00 O+0 HETATM 35 C UNK 0 2.906 -2.446 2.920 0.00 0.00 C+0 HETATM 36 O UNK 0 4.153 -0.348 -3.463 0.00 0.00 O+0 HETATM 37 C UNK 0 2.915 -0.100 -3.016 0.00 0.00 C+0 HETATM 38 O UNK 0 2.148 -1.086 -3.107 0.00 0.00 O+0 HETATM 39 H UNK 0 -9.466 -3.017 4.149 0.00 0.00 H+0 HETATM 40 H UNK 0 -9.607 -1.867 2.793 0.00 0.00 H+0 HETATM 41 H UNK 0 -9.776 -1.211 4.441 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.341 -0.869 4.267 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.323 -3.532 2.782 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.186 -2.506 2.188 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.018 -3.261 3.792 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.461 -1.070 4.968 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.876 0.719 5.174 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.838 1.912 3.845 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.442 1.497 4.673 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.180 0.651 2.042 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.413 -1.141 0.428 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.091 2.074 1.825 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.119 0.738 1.242 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.294 2.101 -0.636 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.870 0.392 -0.728 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.572 3.743 -0.651 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.942 3.000 0.876 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.618 3.590 0.765 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.717 0.120 -1.358 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.748 2.559 -0.722 0.00 0.00 H+0 HETATM 61 H UNK 0 0.081 -1.216 -1.754 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.136 -0.394 -3.445 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.499 -0.619 -2.406 0.00 0.00 H+0 HETATM 64 H UNK 0 4.040 4.060 -1.996 0.00 0.00 H+0 HETATM 65 H UNK 0 5.548 2.511 -2.948 0.00 0.00 H+0 HETATM 66 H UNK 0 6.272 -0.756 -4.612 0.00 0.00 H+0 HETATM 67 H UNK 0 7.231 2.102 -4.495 0.00 0.00 H+0 HETATM 68 H UNK 0 7.730 0.673 -5.565 0.00 0.00 H+0 HETATM 69 H UNK 0 6.052 1.359 -5.720 0.00 0.00 H+0 HETATM 70 H UNK 0 7.923 0.691 -2.462 0.00 0.00 H+0 HETATM 71 H UNK 0 8.423 -0.388 -3.751 0.00 0.00 H+0 HETATM 72 H UNK 0 7.133 -2.219 -2.873 0.00 0.00 H+0 HETATM 73 H UNK 0 8.429 -1.679 -1.820 0.00 0.00 H+0 HETATM 74 H UNK 0 6.126 -2.326 -0.693 0.00 0.00 H+0 HETATM 75 H UNK 0 6.166 0.673 -0.864 0.00 0.00 H+0 HETATM 76 H UNK 0 4.528 0.603 0.877 0.00 0.00 H+0 HETATM 77 H UNK 0 2.930 -3.275 2.171 0.00 0.00 H+0 HETATM 78 H UNK 0 3.607 -2.661 3.757 0.00 0.00 H+0 HETATM 79 H UNK 0 1.870 -2.327 3.235 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 42 CONECT 3 2 4 43 CONECT 4 3 5 44 45 CONECT 5 4 6 46 CONECT 6 5 7 8 CONECT 7 6 47 48 49 CONECT 8 6 9 10 50 CONECT 9 8 51 CONECT 10 8 11 52 53 CONECT 11 10 12 54 55 CONECT 12 11 13 14 CONECT 13 12 56 57 58 CONECT 14 12 15 59 CONECT 15 14 16 60 CONECT 16 15 17 18 CONECT 17 16 61 62 63 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 37 CONECT 21 20 22 23 CONECT 22 21 64 CONECT 23 21 24 65 CONECT 24 23 25 36 CONECT 25 24 26 27 66 CONECT 26 25 67 68 69 CONECT 27 25 28 70 71 CONECT 28 27 29 72 73 CONECT 29 28 30 74 CONECT 30 29 31 75 CONECT 31 30 32 76 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 77 78 79 CONECT 36 24 37 CONECT 37 36 38 20 CONECT 38 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 7 CONECT 48 7 CONECT 49 7 CONECT 50 8 CONECT 51 9 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 13 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 15 CONECT 61 17 CONECT 62 17 CONECT 63 17 CONECT 64 22 CONECT 65 23 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 35 CONECT 78 35 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 158 0 END SMILES for NP0013934 (Corallopyronin A)[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])[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 NP0013934 (Corallopyronin A)InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12-,23-16+/t22-,24-/m0/s1 3D Structure for NP0013934 (Corallopyronin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H41NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 527.6580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 527.28830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl N-[(1E,5S)-5-{4-hydroxy-3-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl N-[(1E,5S)-5-{4-hydroxy-5-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)N\C=C\CCC(C)C1=CC(O)=C(C(=O)C(\C)=C\C=C(/C)CCC(O)C(\C)=C/C\C=C\C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12-,23-16+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FPBHSTHTCPCNBS-XGPZOFPVSA-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 | NPA028497 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 136640818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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