Showing NP-Card for Pellasoren A (NP0010735)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:35:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010735 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pellasoren A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pellasoren A is found in Sorangium and Sorangium cellulosum. Based on a literature review very few articles have been published on (2Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010735 (Pellasoren A)
Mrv1652306242107403D
72 72 0 0 0 0 999 V2000
-7.5434 3.5674 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0539 2.2012 2.7366 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2942 1.5468 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 0.4056 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9145 -0.0856 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 -1.3302 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1134 -0.2997 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5835 -1.3994 -0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.1478 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -0.5774 -1.6337 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4156 0.0503 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -1.1546 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -0.4440 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0095 1.0165 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -1.2119 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -0.7915 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 0.6467 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 -1.7919 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 -1.4735 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -2.5020 0.3169 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9825 -2.3585 -0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0116 -3.4447 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.0029 -0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5001 -0.1819 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6286 1.1971 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 1.8431 -2.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 1.8583 -0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5421 3.3160 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 1.0749 -0.0809 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1366 -0.3346 0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4046 -1.0594 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9963 3.9259 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 4.3126 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6479 3.5799 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3114 2.3400 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9007 1.5842 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4051 2.0264 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7129 -2.1695 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7954 -1.3671 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3209 -1.6027 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 1.0334 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -1.5109 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 -0.0429 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 1.0862 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 -0.4980 -3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.2507 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 1.4868 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 1.3209 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 1.4997 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 -2.3307 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 1.1679 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 1.1798 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.7157 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 -2.8438 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -0.4588 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 -2.5428 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -3.5018 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 -2.6587 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 -4.4015 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 -3.3095 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 -3.6720 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -1.0046 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 1.6796 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 3.8820 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 3.5417 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4835 3.5880 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0373 0.9354 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2427 1.5338 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -0.1897 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0660 -0.2823 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -1.4239 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2102 -1.7856 1.6258 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
4 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 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
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 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 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 23 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 35 1 0 0 0 0
2 36 1 0 0 0 0
3 37 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 6 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 6 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 6 0 0 0
27 63 1 1 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 1 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
M END
3D MOL for NP0010735 (Pellasoren A)
RDKit 3D
72 72 0 0 0 0 0 0 0 0999 V2000
-7.5434 3.5674 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0539 2.2012 2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 1.5468 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 0.4056 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9145 -0.0856 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 -1.3302 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1134 -0.2997 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5835 -1.3994 -0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.1478 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -0.5774 -1.6337 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4156 0.0503 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -1.1546 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -0.4440 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0095 1.0165 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -1.2119 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -0.7915 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 0.6467 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 -1.7919 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 -1.4735 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -2.5020 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 -2.3585 -0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0116 -3.4447 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.0029 -0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5001 -0.1819 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6286 1.1971 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 1.8431 -2.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 1.8583 -0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5421 3.3160 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 1.0749 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -0.3346 0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4046 -1.0594 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9963 3.9259 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 4.3126 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6479 3.5799 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3114 2.3400 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9007 1.5842 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4051 2.0264 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7129 -2.1695 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7954 -1.3671 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3209 -1.6027 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 1.0334 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -1.5109 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 -0.0429 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 1.0862 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 -0.4980 -3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.2507 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 1.4868 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 1.3209 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 1.4997 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 -2.3307 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 1.1679 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 1.1798 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.7157 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 -2.8438 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -0.4588 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 -2.5428 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -3.5018 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 -2.6587 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 -4.4015 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 -3.3095 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 -3.6720 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -1.0046 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 1.6796 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 3.8820 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 3.5417 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4835 3.5880 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0373 0.9354 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2427 1.5338 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -0.1897 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0660 -0.2823 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -1.4239 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2102 -1.7856 1.6258 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
4 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
30 23 1 0
1 32 1 0
1 33 1 0
1 34 1 0
2 35 1 0
2 36 1 0
3 37 1 0
6 38 1 0
6 39 1 0
6 40 1 0
9 41 1 0
10 42 1 6
11 43 1 0
11 44 1 0
11 45 1 0
12 46 1 0
14 47 1 0
14 48 1 0
14 49 1 0
15 50 1 0
17 51 1 0
17 52 1 0
17 53 1 0
18 54 1 0
19 55 1 0
20 56 1 0
20 57 1 0
21 58 1 6
22 59 1 0
22 60 1 0
22 61 1 0
23 62 1 6
27 63 1 1
28 64 1 0
28 65 1 0
28 66 1 0
29 67 1 0
29 68 1 0
30 69 1 1
31 70 1 0
31 71 1 0
31 72 1 0
M END
3D SDF for NP0010735 (Pellasoren A)
Mrv1652306242107403D
72 72 0 0 0 0 999 V2000
-7.5434 3.5674 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0539 2.2012 2.7366 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2942 1.5468 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 0.4056 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9145 -0.0856 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 -1.3302 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1134 -0.2997 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5835 -1.3994 -0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.1478 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -0.5774 -1.6337 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4156 0.0503 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -1.1546 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -0.4440 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0095 1.0165 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -1.2119 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -0.7915 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 0.6467 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 -1.7919 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 -1.4735 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -2.5020 0.3169 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9825 -2.3585 -0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0116 -3.4447 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.0029 -0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5001 -0.1819 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6286 1.1971 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 1.8431 -2.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 1.8583 -0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5421 3.3160 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 1.0749 -0.0809 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1366 -0.3346 0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4046 -1.0594 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9963 3.9259 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 4.3126 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6479 3.5799 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3114 2.3400 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9007 1.5842 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4051 2.0264 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7129 -2.1695 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7954 -1.3671 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3209 -1.6027 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 1.0334 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -1.5109 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 -0.0429 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 1.0862 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 -0.4980 -3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.2507 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 1.4868 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 1.3209 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 1.4997 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 -2.3307 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 1.1679 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 1.1798 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.7157 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 -2.8438 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -0.4588 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 -2.5428 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -3.5018 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 -2.6587 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 -4.4015 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 -3.3095 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 -3.6720 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -1.0046 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 1.6796 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 3.8820 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 3.5417 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4835 3.5880 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0373 0.9354 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2427 1.5338 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -0.1897 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0660 -0.2823 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -1.4239 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2102 -1.7856 1.6258 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
4 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 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
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 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 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 23 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 35 1 0 0 0 0
2 36 1 0 0 0 0
3 37 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 6 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 6 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 6 0 0 0
27 63 1 1 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 1 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010735
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C(\OC([H])([H])[H])=C(/[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(\[H])=C(\C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28)/b12-10+,17-14+,18-15+,23-11-/t19-,20-,21+,22-,24+/m0/s1
> <INCHI_KEY>
KJDLCCSAVYUQIT-NGFBJTOHSA-N
> <FORMULA>
C26H41NO4
> <MOLECULAR_WEIGHT>
431.617
> <EXACT_MASS>
431.303558804
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
52.03885858866378
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enamide
> <ALOGPS_LOGP>
6.07
> <JCHEM_LOGP>
5.348522598666668
> <ALOGPS_LOGS>
-5.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.144596454486749
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7512468008881877
> <JCHEM_POLAR_SURFACE_AREA>
64.63
> <JCHEM_REFRACTIVITY>
130.426
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010735 (Pellasoren A)
RDKit 3D
72 72 0 0 0 0 0 0 0 0999 V2000
-7.5434 3.5674 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0539 2.2012 2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 1.5468 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 0.4056 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9145 -0.0856 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 -1.3302 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1134 -0.2997 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5835 -1.3994 -0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.1478 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -0.5774 -1.6337 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4156 0.0503 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -1.1546 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -0.4440 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0095 1.0165 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -1.2119 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -0.7915 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 0.6467 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 -1.7919 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 -1.4735 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -2.5020 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 -2.3585 -0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0116 -3.4447 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.0029 -0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5001 -0.1819 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6286 1.1971 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 1.8431 -2.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 1.8583 -0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5421 3.3160 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 1.0749 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -0.3346 0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4046 -1.0594 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9963 3.9259 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 4.3126 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6479 3.5799 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3114 2.3400 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9007 1.5842 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4051 2.0264 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7129 -2.1695 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7954 -1.3671 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3209 -1.6027 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 1.0334 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -1.5109 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 -0.0429 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 1.0862 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 -0.4980 -3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.2507 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 1.4868 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 1.3209 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 1.4997 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 -2.3307 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 1.1679 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 1.1798 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.7157 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 -2.8438 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -0.4588 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 -2.5428 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -3.5018 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 -2.6587 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 -4.4015 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 -3.3095 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 -3.6720 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -1.0046 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 1.6796 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 3.8820 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 3.5417 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4835 3.5880 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0373 0.9354 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2427 1.5338 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -0.1897 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0660 -0.2823 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -1.4239 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2102 -1.7856 1.6258 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
4 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
30 23 1 0
1 32 1 0
1 33 1 0
1 34 1 0
2 35 1 0
2 36 1 0
3 37 1 0
6 38 1 0
6 39 1 0
6 40 1 0
9 41 1 0
10 42 1 6
11 43 1 0
11 44 1 0
11 45 1 0
12 46 1 0
14 47 1 0
14 48 1 0
14 49 1 0
15 50 1 0
17 51 1 0
17 52 1 0
17 53 1 0
18 54 1 0
19 55 1 0
20 56 1 0
20 57 1 0
21 58 1 6
22 59 1 0
22 60 1 0
22 61 1 0
23 62 1 6
27 63 1 1
28 64 1 0
28 65 1 0
28 66 1 0
29 67 1 0
29 68 1 0
30 69 1 1
31 70 1 0
31 71 1 0
31 72 1 0
M END
PDB for NP0010735 (Pellasoren A)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 -7.543 3.567 2.354 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.054 2.201 2.737 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.294 1.547 1.617 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.763 0.406 1.148 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.915 -0.086 1.731 0.00 0.00 O+0 HETATM 6 C UNK 0 -8.424 -1.330 1.339 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.113 -0.300 0.083 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.583 -1.399 -0.356 0.00 0.00 O+0 HETATM 9 N UNK 0 -4.928 0.148 -0.559 0.00 0.00 N+0 HETATM 10 C UNK 0 -4.286 -0.577 -1.634 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.416 0.050 -2.985 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.983 -1.155 -1.311 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.862 -0.444 -1.010 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.010 1.016 -1.024 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.684 -1.212 -0.747 0.00 0.00 C+0 HETATM 16 C UNK 0 0.511 -0.792 -0.409 0.00 0.00 C+0 HETATM 17 C UNK 0 0.739 0.647 -0.256 0.00 0.00 C+0 HETATM 18 C UNK 0 1.595 -1.792 -0.204 0.00 0.00 C+0 HETATM 19 C UNK 0 2.810 -1.474 0.125 0.00 0.00 C+0 HETATM 20 C UNK 0 3.849 -2.502 0.317 0.00 0.00 C+0 HETATM 21 C UNK 0 4.982 -2.358 -0.628 0.00 0.00 C+0 HETATM 22 C UNK 0 6.012 -3.445 -0.365 0.00 0.00 C+0 HETATM 23 C UNK 0 5.534 -1.003 -0.842 0.00 0.00 C+0 HETATM 24 O UNK 0 4.500 -0.182 -1.405 0.00 0.00 O+0 HETATM 25 C UNK 0 4.629 1.197 -1.471 0.00 0.00 C+0 HETATM 26 O UNK 0 4.208 1.843 -2.454 0.00 0.00 O+0 HETATM 27 C UNK 0 5.297 1.858 -0.301 0.00 0.00 C+0 HETATM 28 C UNK 0 5.542 3.316 -0.566 0.00 0.00 C+0 HETATM 29 C UNK 0 6.571 1.075 -0.081 0.00 0.00 C+0 HETATM 30 C UNK 0 6.137 -0.335 0.361 0.00 0.00 C+0 HETATM 31 C UNK 0 7.405 -1.059 0.810 0.00 0.00 C+0 HETATM 32 H UNK 0 -6.996 3.926 1.441 0.00 0.00 H+0 HETATM 33 H UNK 0 -7.399 4.313 3.164 0.00 0.00 H+0 HETATM 34 H UNK 0 -8.648 3.580 2.152 0.00 0.00 H+0 HETATM 35 H UNK 0 -6.311 2.340 3.576 0.00 0.00 H+0 HETATM 36 H UNK 0 -7.901 1.584 3.078 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.405 2.026 1.240 0.00 0.00 H+0 HETATM 38 H UNK 0 -7.713 -2.170 1.508 0.00 0.00 H+0 HETATM 39 H UNK 0 -8.795 -1.367 0.292 0.00 0.00 H+0 HETATM 40 H UNK 0 -9.321 -1.603 1.974 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.532 1.033 -0.216 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.978 -1.511 -1.727 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.449 -0.043 -3.530 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.824 1.086 -2.982 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.141 -0.498 -3.668 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.858 -2.251 -1.298 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.149 1.487 -1.528 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.862 1.321 -1.705 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.185 1.500 -0.058 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.760 -2.331 -0.835 0.00 0.00 H+0 HETATM 51 H UNK 0 1.045 1.168 -1.179 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.007 1.180 0.374 0.00 0.00 H+0 HETATM 53 H UNK 0 1.707 0.716 0.371 0.00 0.00 H+0 HETATM 54 H UNK 0 1.381 -2.844 -0.331 0.00 0.00 H+0 HETATM 55 H UNK 0 3.099 -0.459 0.288 0.00 0.00 H+0 HETATM 56 H UNK 0 4.176 -2.543 1.388 0.00 0.00 H+0 HETATM 57 H UNK 0 3.363 -3.502 0.079 0.00 0.00 H+0 HETATM 58 H UNK 0 4.585 -2.659 -1.679 0.00 0.00 H+0 HETATM 59 H UNK 0 5.557 -4.402 -0.775 0.00 0.00 H+0 HETATM 60 H UNK 0 6.922 -3.309 -0.946 0.00 0.00 H+0 HETATM 61 H UNK 0 6.146 -3.672 0.708 0.00 0.00 H+0 HETATM 62 H UNK 0 6.345 -1.005 -1.629 0.00 0.00 H+0 HETATM 63 H UNK 0 4.658 1.680 0.593 0.00 0.00 H+0 HETATM 64 H UNK 0 4.729 3.882 -0.034 0.00 0.00 H+0 HETATM 65 H UNK 0 5.563 3.542 -1.652 0.00 0.00 H+0 HETATM 66 H UNK 0 6.484 3.588 -0.059 0.00 0.00 H+0 HETATM 67 H UNK 0 7.037 0.935 -1.096 0.00 0.00 H+0 HETATM 68 H UNK 0 7.243 1.534 0.642 0.00 0.00 H+0 HETATM 69 H UNK 0 5.447 -0.190 1.200 0.00 0.00 H+0 HETATM 70 H UNK 0 8.066 -0.282 1.318 0.00 0.00 H+0 HETATM 71 H UNK 0 8.009 -1.424 -0.019 0.00 0.00 H+0 HETATM 72 H UNK 0 7.210 -1.786 1.626 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 1 3 35 36 CONECT 3 2 4 37 CONECT 4 3 5 7 CONECT 5 4 6 CONECT 6 5 38 39 40 CONECT 7 4 8 9 CONECT 8 7 CONECT 9 7 10 41 CONECT 10 9 11 12 42 CONECT 11 10 43 44 45 CONECT 12 10 13 46 CONECT 13 12 14 15 CONECT 14 13 47 48 49 CONECT 15 13 16 50 CONECT 16 15 17 18 CONECT 17 16 51 52 53 CONECT 18 16 19 54 CONECT 19 18 20 55 CONECT 20 19 21 56 57 CONECT 21 20 22 23 58 CONECT 22 21 59 60 61 CONECT 23 21 24 30 62 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 63 CONECT 28 27 64 65 66 CONECT 29 27 30 67 68 CONECT 30 29 31 23 69 CONECT 31 30 70 71 72 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 2 CONECT 37 3 CONECT 38 6 CONECT 39 6 CONECT 40 6 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 17 CONECT 52 17 CONECT 53 17 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 22 CONECT 61 22 CONECT 62 23 CONECT 63 27 CONECT 64 28 CONECT 65 28 CONECT 66 28 CONECT 67 29 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 31 CONECT 72 31 MASTER 0 0 0 0 0 0 0 0 72 0 144 0 END SMILES for NP0010735 (Pellasoren A)[H]N(C(=O)C(\OC([H])([H])[H])=C(/[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(\[H])=C(\C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H] INCHI for NP0010735 (Pellasoren A)InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28)/b12-10+,17-14+,18-15+,23-11-/t19-,20-,21+,22-,24+/m0/s1 3D Structure for NP0010735 (Pellasoren A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H41NO4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 431.6170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 431.30356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2Z)-N-[(2S,3E,5E,7E,10S)-10-[(2R,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-4,6-dimethylundeca-3,5,7-trien-2-yl]-2-methoxypent-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC\C=C(/OC)C(=O)N[C@@H](C)\C=C(/C)\C=C(/C)\C=C\C[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28)/b12-10+,17-14+,18-15+,23-11-/t19-,20-,21+,22-,24+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KJDLCCSAVYUQIT-NGFBJTOHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA024814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 58825864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 60145150 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
