Showing NP-Card for 6′,12′-epoxymyrotoxin A (NP0019624)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:06:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019624 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6′,12′-epoxymyrotoxin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6′,12′-epoxymyrotoxin A is found in Myrothecium and Paramyrothecium roridum. Based on a literature review very few articles have been published on (1R,7R,12R,14R,15S,16S,17R,20Z,24S,28S)-10,16-dimethyl-2,5,13,18,25,29-hexaoxaspiro[heptacyclo[22.3.2.1¹⁴,¹⁷.0¹,³.0⁷,¹².0⁷,¹⁶.0²⁴,²⁸]Triacontane-15,2'-oxirane]-10,20-diene-4,19-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019624 (6′,12′-epoxymyrotoxin A)
Mrv1652306242120183D
68 75 0 0 0 0 999 V2000
-5.8770 1.8913 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 1.7195 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 0.9441 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 0.8631 1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3472 -0.0549 2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 -1.3686 1.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9111 -1.8341 1.6716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3989 -1.4385 0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0172 -2.5714 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 -3.6770 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -4.8269 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -3.6821 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -2.6858 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -2.0993 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4425 -1.5614 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4811 -0.0649 -0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9154 0.6906 -1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.8530 -0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5168 2.7445 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2292 2.0119 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1019 2.2891 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 2.6931 0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 1.9412 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 1.8579 2.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 1.3641 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 1.3170 -0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7578 0.6598 -0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4426 1.2766 -1.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3903 2.4060 -0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5763 -0.8121 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5226 -1.0606 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -1.5128 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9129 -1.9170 -0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8219 -2.8836 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.5786 0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8423 0.4257 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0731 2.7943 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 1.9305 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0295 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 0.3992 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 1.8672 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -2.0021 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -2.9452 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 -1.3799 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -0.7761 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 -4.4841 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -2.3120 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -2.8795 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -1.3299 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -2.0226 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 -1.8515 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9911 2.3768 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 1.5454 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 3.6643 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 3.0308 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 3.7821 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 0.8393 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 2.3826 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 1.7274 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 0.5279 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 3.0738 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 2.9104 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 -1.3526 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -1.9266 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -0.1708 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7562 -2.2565 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -1.7333 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 0.0649 1.0767 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
20 35 1 0 0 0 0
35 36 1 0 0 0 0
29 2 1 0 0 0 0
32 34 1 6 0 0 0
27 4 1 0 0 0 0
32 6 1 0 0 0 0
30 8 1 0 0 0 0
35 16 1 0 0 0 0
36 16 1 0 0 0 0
22 20 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 1 0 0 0
6 42 1 1 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 45 1 1 0 0 0
12 46 1 0 0 0 0
13 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
15 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
22 56 1 6 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
35 68 1 1 0 0 0
M END
3D MOL for NP0019624 (6′,12′-epoxymyrotoxin A)
RDKit 3D
68 75 0 0 0 0 0 0 0 0999 V2000
-5.8770 1.8913 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 1.7195 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 0.9441 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 0.8631 1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3472 -0.0549 2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 -1.3686 1.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9111 -1.8341 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 -1.4385 0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0172 -2.5714 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 -3.6770 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -4.8269 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -3.6821 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -2.6858 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -2.0993 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -1.5614 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 -0.0649 -0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9154 0.6906 -1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.8530 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 2.7445 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 2.0119 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1019 2.2891 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 2.6931 0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 1.9412 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 1.8579 2.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 1.3641 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 1.3170 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 0.6598 -0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4426 1.2766 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3903 2.4060 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 -0.8121 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5226 -1.0606 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -1.5128 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9129 -1.9170 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -2.8836 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.5786 0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8423 0.4257 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0731 2.7943 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 1.9305 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0295 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 0.3992 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 1.8672 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -2.0021 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -2.9452 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 -1.3799 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -0.7761 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 -4.4841 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -2.3120 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -2.8795 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -1.3299 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -2.0226 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 -1.8515 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9911 2.3768 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 1.5454 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 3.6643 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 3.0308 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 3.7821 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 0.8393 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 2.3826 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 1.7274 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 0.5279 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 3.0738 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 2.9104 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 -1.3526 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -1.9266 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -0.1708 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7562 -2.2565 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -1.7333 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 0.0649 1.0767 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 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 6
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
27 26 1 1
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 6
30 32 1 0
32 33 1 0
33 34 1 0
20 35 1 0
35 36 1 0
29 2 1 0
32 34 1 6
27 4 1 0
32 6 1 0
30 8 1 0
35 16 1 0
36 16 1 0
22 20 1 0
1 37 1 0
1 38 1 0
1 39 1 0
3 40 1 0
4 41 1 1
6 42 1 1
7 43 1 0
7 44 1 0
8 45 1 1
12 46 1 0
13 47 1 0
14 48 1 0
14 49 1 0
15 50 1 0
15 51 1 0
18 52 1 0
18 53 1 0
19 54 1 0
19 55 1 0
22 56 1 6
26 57 1 0
26 58 1 0
28 59 1 0
28 60 1 0
29 61 1 0
29 62 1 0
31 63 1 0
31 64 1 0
31 65 1 0
33 66 1 0
33 67 1 0
35 68 1 1
M END
3D SDF for NP0019624 (6′,12′-epoxymyrotoxin A)
Mrv1652306242120183D
68 75 0 0 0 0 999 V2000
-5.8770 1.8913 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 1.7195 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 0.9441 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 0.8631 1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3472 -0.0549 2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 -1.3686 1.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9111 -1.8341 1.6716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3989 -1.4385 0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0172 -2.5714 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 -3.6770 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -4.8269 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -3.6821 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -2.6858 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -2.0993 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4425 -1.5614 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4811 -0.0649 -0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9154 0.6906 -1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.8530 -0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5168 2.7445 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2292 2.0119 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1019 2.2891 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 2.6931 0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 1.9412 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 1.8579 2.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 1.3641 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 1.3170 -0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7578 0.6598 -0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4426 1.2766 -1.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3903 2.4060 -0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5763 -0.8121 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5226 -1.0606 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -1.5128 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9129 -1.9170 -0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8219 -2.8836 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.5786 0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8423 0.4257 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0731 2.7943 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 1.9305 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0295 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 0.3992 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 1.8672 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -2.0021 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -2.9452 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 -1.3799 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -0.7761 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 -4.4841 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -2.3120 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -2.8795 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -1.3299 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -2.0226 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 -1.8515 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9911 2.3768 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 1.5454 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 3.6643 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 3.0308 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 3.7821 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 0.8393 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 2.3826 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 1.7274 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 0.5279 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 3.0738 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 2.9104 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 -1.3526 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -1.9266 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -0.1708 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7562 -2.2565 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -1.7333 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 0.0649 1.0767 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
20 35 1 0 0 0 0
35 36 1 0 0 0 0
29 2 1 0 0 0 0
32 34 1 6 0 0 0
27 4 1 0 0 0 0
32 6 1 0 0 0 0
30 8 1 0 0 0 0
35 16 1 0 0 0 0
36 16 1 0 0 0 0
22 20 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 1 0 0 0
6 42 1 1 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 45 1 1 0 0 0
12 46 1 0 0 0 0
13 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
15 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
22 56 1 6 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
35 68 1 1 0 0 0
M END
> <DATABASE_ID>
NP0019624
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])OC(=O)[C@]4([H])O[C@@]44C([H])([H])C([H])([H])O[C@]5(O[C@@]45[H])C([H])([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@]4([H])C([H])([H])[C@@]([H])(O[C@]12[H])[C@]1(OC1([H])[H])[C@@]34C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-15-6-8-24-13-30-21(29)20-25(35-20)9-10-31-27(22(25)36-27)7-4-3-5-19(28)34-16-12-18(33-17(24)11-15)26(14-32-26)23(16,24)2/h3,5,11,16-18,20,22H,4,6-10,12-14H2,1-2H3/b5-3-/t16-,17-,18-,20+,22+,23-,24-,25+,26+,27+/m1/s1
> <INCHI_KEY>
CCAQACMMYKFZRW-LAXHBDILSA-N
> <FORMULA>
C27H32O9
> <MOLECULAR_WEIGHT>
500.544
> <EXACT_MASS>
500.20463261
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
49.869140357055024
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3R,7R,12R,14R,15S,16S,17R,20Z,24S,28S)-10,16-dimethyl-2,5,13,18,25,29-hexaoxaspiro[heptacyclo[22.3.2.1^{14,17}.0^{1,3}.0^{7,12}.0^{7,16}.0^{24,28}]triacontane-15,2'-oxirane]-10,20-diene-4,19-dione
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
2.278646468999998
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.60217995385786
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6047716904217437
> <JCHEM_POLAR_SURFACE_AREA>
108.65000000000002
> <JCHEM_REFRACTIVITY>
122.62289999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,7R,12R,14R,15S,16S,17R,20Z,24S,28S)-10,16-dimethyl-2,5,13,18,25,29-hexaoxaspiro[heptacyclo[22.3.2.1^{14,17}.0^{1,3}.0^{7,12}.0^{7,16}.0^{24,28}]triacontane-15,2'-oxirane]-10,20-diene-4,19-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019624 (6′,12′-epoxymyrotoxin A)
RDKit 3D
68 75 0 0 0 0 0 0 0 0999 V2000
-5.8770 1.8913 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 1.7195 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 0.9441 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 0.8631 1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3472 -0.0549 2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 -1.3686 1.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9111 -1.8341 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 -1.4385 0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0172 -2.5714 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 -3.6770 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 -4.8269 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -3.6821 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -2.6858 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -2.0993 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -1.5614 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 -0.0649 -0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9154 0.6906 -1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 1.8530 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 2.7445 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 2.0119 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1019 2.2891 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 2.6931 0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 1.9412 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 1.8579 2.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 1.3641 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 1.3170 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 0.6598 -0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4426 1.2766 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3903 2.4060 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 -0.8121 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5226 -1.0606 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -1.5128 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9129 -1.9170 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -2.8836 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.5786 0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8423 0.4257 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0731 2.7943 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 1.9305 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0295 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 0.3992 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 1.8672 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -2.0021 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -2.9452 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 -1.3799 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -0.7761 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 -4.4841 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -2.3120 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -2.8795 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -1.3299 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -2.0226 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 -1.8515 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9911 2.3768 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 1.5454 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 3.6643 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 3.0308 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 3.7821 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 0.8393 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 2.3826 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 1.7274 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 0.5279 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 3.0738 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 2.9104 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 -1.3526 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -1.9266 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -0.1708 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7562 -2.2565 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -1.7333 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 0.0649 1.0767 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 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 6
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
27 26 1 1
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 6
30 32 1 0
32 33 1 0
33 34 1 0
20 35 1 0
35 36 1 0
29 2 1 0
32 34 1 6
27 4 1 0
32 6 1 0
30 8 1 0
35 16 1 0
36 16 1 0
22 20 1 0
1 37 1 0
1 38 1 0
1 39 1 0
3 40 1 0
4 41 1 1
6 42 1 1
7 43 1 0
7 44 1 0
8 45 1 1
12 46 1 0
13 47 1 0
14 48 1 0
14 49 1 0
15 50 1 0
15 51 1 0
18 52 1 0
18 53 1 0
19 54 1 0
19 55 1 0
22 56 1 6
26 57 1 0
26 58 1 0
28 59 1 0
28 60 1 0
29 61 1 0
29 62 1 0
31 63 1 0
31 64 1 0
31 65 1 0
33 66 1 0
33 67 1 0
35 68 1 1
M END
PDB for NP0019624 (6′,12′-epoxymyrotoxin 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 -5.877 1.891 -0.424 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.457 1.720 -0.095 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.052 0.944 0.892 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.584 0.863 1.115 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.347 -0.055 2.125 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.362 -1.369 1.691 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.911 -1.834 1.672 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.399 -1.438 0.284 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.017 -2.571 -0.474 0.00 0.00 O+0 HETATM 10 C UNK 0 0.640 -3.677 -0.020 0.00 0.00 C+0 HETATM 11 O UNK 0 0.190 -4.827 -0.374 0.00 0.00 O+0 HETATM 12 C UNK 0 1.817 -3.682 0.838 0.00 0.00 C+0 HETATM 13 C UNK 0 2.697 -2.686 0.744 0.00 0.00 C+0 HETATM 14 C UNK 0 3.016 -2.099 -0.573 0.00 0.00 C+0 HETATM 15 C UNK 0 4.442 -1.561 -0.488 0.00 0.00 C+0 HETATM 16 C UNK 0 4.481 -0.065 -0.367 0.00 0.00 C+0 HETATM 17 O UNK 0 4.915 0.691 -1.457 0.00 0.00 O+0 HETATM 18 C UNK 0 5.526 1.853 -0.995 0.00 0.00 C+0 HETATM 19 C UNK 0 4.517 2.744 -0.296 0.00 0.00 C+0 HETATM 20 C UNK 0 3.229 2.012 0.008 0.00 0.00 C+0 HETATM 21 O UNK 0 2.102 2.289 -0.745 0.00 0.00 O+0 HETATM 22 C UNK 0 2.138 2.693 0.580 0.00 0.00 C+0 HETATM 23 C UNK 0 1.316 1.941 1.574 0.00 0.00 C+0 HETATM 24 O UNK 0 1.812 1.858 2.750 0.00 0.00 O+0 HETATM 25 O UNK 0 0.109 1.364 1.289 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.395 1.317 -0.009 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.758 0.660 -0.099 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.443 1.277 -1.292 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.390 2.406 -0.864 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.576 -0.812 -0.430 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.523 -1.061 -1.902 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.724 -1.513 0.235 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.913 -1.917 -0.283 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.822 -2.884 -0.145 0.00 0.00 O+0 HETATM 35 C UNK 0 3.485 0.579 0.386 0.00 0.00 C+0 HETATM 36 O UNK 0 4.842 0.426 0.914 0.00 0.00 O+0 HETATM 37 H UNK 0 -6.073 2.794 -1.031 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.541 1.931 0.473 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.234 1.030 -1.041 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.763 0.399 1.501 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.295 1.867 1.546 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.992 -2.002 2.334 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.957 -2.945 1.769 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.315 -1.380 2.484 0.00 0.00 H+0 HETATM 45 H UNK 0 0.446 -0.776 0.455 0.00 0.00 H+0 HETATM 46 H UNK 0 2.009 -4.484 1.569 0.00 0.00 H+0 HETATM 47 H UNK 0 3.178 -2.312 1.654 0.00 0.00 H+0 HETATM 48 H UNK 0 3.035 -2.880 -1.389 0.00 0.00 H+0 HETATM 49 H UNK 0 2.319 -1.330 -0.921 0.00 0.00 H+0 HETATM 50 H UNK 0 4.990 -2.023 0.384 0.00 0.00 H+0 HETATM 51 H UNK 0 5.042 -1.851 -1.382 0.00 0.00 H+0 HETATM 52 H UNK 0 5.991 2.377 -1.877 0.00 0.00 H+0 HETATM 53 H UNK 0 6.353 1.545 -0.321 0.00 0.00 H+0 HETATM 54 H UNK 0 4.306 3.664 -0.889 0.00 0.00 H+0 HETATM 55 H UNK 0 4.965 3.031 0.683 0.00 0.00 H+0 HETATM 56 H UNK 0 2.151 3.782 0.742 0.00 0.00 H+0 HETATM 57 H UNK 0 0.269 0.839 -0.757 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.497 2.383 -0.374 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.721 1.727 -2.004 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.106 0.528 -1.790 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.835 3.074 -0.167 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.761 2.910 -1.757 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.502 -1.353 -2.293 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.845 -1.927 -2.080 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.107 -0.171 -2.422 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.756 -2.256 0.364 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.244 -1.733 -1.317 0.00 0.00 H+0 HETATM 68 H UNK 0 2.767 0.065 1.077 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 29 CONECT 3 2 4 40 CONECT 4 3 5 27 41 CONECT 5 4 6 CONECT 6 5 7 32 42 CONECT 7 6 8 43 44 CONECT 8 7 9 30 45 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 46 CONECT 13 12 14 47 CONECT 14 13 15 48 49 CONECT 15 14 16 50 51 CONECT 16 15 17 35 36 CONECT 17 16 18 CONECT 18 17 19 52 53 CONECT 19 18 20 54 55 CONECT 20 19 21 35 22 CONECT 21 20 22 CONECT 22 21 23 20 56 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 57 58 CONECT 27 26 28 30 4 CONECT 28 27 29 59 60 CONECT 29 28 2 61 62 CONECT 30 27 31 32 8 CONECT 31 30 63 64 65 CONECT 32 30 33 34 6 CONECT 33 32 34 66 67 CONECT 34 33 32 CONECT 35 20 36 16 68 CONECT 36 35 16 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 4 CONECT 42 6 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 12 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 18 CONECT 53 18 CONECT 54 19 CONECT 55 19 CONECT 56 22 CONECT 57 26 CONECT 58 26 CONECT 59 28 CONECT 60 28 CONECT 61 29 CONECT 62 29 CONECT 63 31 CONECT 64 31 CONECT 65 31 CONECT 66 33 CONECT 67 33 CONECT 68 35 MASTER 0 0 0 0 0 0 0 0 68 0 150 0 END SMILES for NP0019624 (6′,12′-epoxymyrotoxin A)[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])OC(=O)[C@]4([H])O[C@@]44C([H])([H])C([H])([H])O[C@]5(O[C@@]45[H])C([H])([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@]4([H])C([H])([H])[C@@]([H])(O[C@]12[H])[C@]1(OC1([H])[H])[C@@]34C([H])([H])[H] INCHI for NP0019624 (6′,12′-epoxymyrotoxin A)InChI=1S/C27H32O9/c1-15-6-8-24-13-30-21(29)20-25(35-20)9-10-31-27(22(25)36-27)7-4-3-5-19(28)34-16-12-18(33-17(24)11-15)26(14-32-26)23(16,24)2/h3,5,11,16-18,20,22H,4,6-10,12-14H2,1-2H3/b5-3-/t16-,17-,18-,20+,22+,23-,24-,25+,26+,27+/m1/s1 3D Structure for NP0019624 (6′,12′-epoxymyrotoxin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C27H32O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 500.5440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 500.20463 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3R,7R,12R,14R,15S,16S,17R,20Z,24S,28S)-10,16-dimethyl-2,5,13,18,25,29-hexaoxaspiro[heptacyclo[22.3.2.1^{14,17}.0^{1,3}.0^{7,12}.0^{7,16}.0^{24,28}]triacontane-15,2'-oxirane]-10,20-diene-4,19-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3R,7R,12R,14R,15S,16S,17R,20Z,24S,28S)-10,16-dimethyl-2,5,13,18,25,29-hexaoxaspiro[heptacyclo[22.3.2.1^{14,17}.0^{1,3}.0^{7,12}.0^{7,16}.0^{24,28}]triacontane-15,2'-oxirane]-10,20-diene-4,19-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)\C=C/CC[C@]56O[C@H]5[C@@]5(CCO6)OC5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H32O9/c1-15-6-8-24-13-30-21(29)20-25(35-20)9-10-31-27(22(25)36-27)7-4-3-5-19(28)34-16-12-18(33-17(24)11-15)26(14-32-26)23(16,24)2/h3,5,11,16-18,20,22H,4,6-10,12-14H2,1-2H3/b5-3-/t16-,17-,18-,20?,22+,23-,24-,25+,26+,27+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CCAQACMMYKFZRW-LAXHBDILSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA026433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146682874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
