Showing NP-Card for walsogyne A (NP0037412)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:20:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | walsogyne A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | walsogyne A is found in Walsura chrysogyne. walsogyne A was first documented in 2008 (Mohamad, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0037412 (walsogyne A)
Mrv1652306202122203D
80 85 0 0 0 0 999 V2000
2.6966 3.4422 3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 2.4959 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 2.4065 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.2718 4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 1.3853 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 1.1133 3.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 0.8538 1.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 -0.2341 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 -1.5443 1.6452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3095 -1.5023 3.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.1240 3.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5117 -2.8410 2.2751 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9220 -4.2607 2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -2.9321 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6165 -2.6325 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 -2.1508 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 -1.8446 -1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -2.0581 -0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7790 -3.3786 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 -0.8465 -1.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5820 0.4372 -1.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4562 0.4818 -2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 1.5483 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 1.0715 -1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7661 0.9909 -2.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9636 0.3645 -3.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 2.4472 -3.3944 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4610 3.2335 -2.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6732 3.9689 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 5.2099 -2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 5.5442 -3.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0858 6.6442 -4.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 4.3890 -3.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 3.4497 -3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 2.3360 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 2.2510 -1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1144 1.8069 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2357 3.0966 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 3.6664 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -0.3214 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7774 -1.2937 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -1.8276 1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5858 2.8758 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 4.0488 4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 4.1154 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 1.8161 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 4.1197 4.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 3.6911 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.6835 5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.0816 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -2.3654 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -2.7906 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -1.3233 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -4.2629 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -4.8014 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -4.8649 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 -3.2884 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 -2.7169 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -3.3344 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -3.6329 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -4.2224 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -1.1716 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 0.5659 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.3102 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 0.4576 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 0.9807 -3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 2.5962 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 2.7827 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 4.0229 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 5.8946 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 5.7700 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 6.8964 -4.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 1.1827 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 2.6610 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 1.2500 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 3.2753 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 -0.8396 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.6430 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -2.1969 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -0.9036 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
27 28 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
42 9 1 0 0 0 0
25 26 1 0 0 0 0
9 8 1 0 0 0 0
12 13 1 6 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
16 18 1 0 0 0 0
16 17 2 0 0 0 0
20 18 1 0 0 0 0
40 41 1 6 0 0 0
8 7 1 0 0 0 0
18 19 1 6 0 0 0
42 80 1 1 0 0 0
20 40 1 0 0 0 0
24 23 1 6 0 0 0
21 23 1 0 0 0 0
29 30 2 0 0 0 0
21 22 1 0 0 0 0
30 31 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
28 29 1 0 0 0 0
16 15 1 0 0 0 0
34 35 2 0 0 0 0
20 21 1 0 0 0 0
36 37 1 0 0 0 0
40 24 1 0 0 0 0
36 38 1 1 0 0 0
14 12 1 0 0 0 0
38 39 2 0 0 0 0
15 14 2 0 0 0 0
38 76 1 0 0 0 0
25 24 1 0 0 0 0
7 5 1 0 0 0 0
12 42 1 0 0 0 0
5 6 2 0 0 0 0
18 42 1 0 0 0 0
5 3 1 0 0 0 0
31 33 1 0 0 0 0
3 4 1 0 0 0 0
24 36 1 0 0 0 0
3 2 2 0 0 0 0
36 28 1 0 0 0 0
2 1 1 0 0 0 0
27 25 1 0 0 0 0
31 32 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 1 0 0 0
15 58 1 0 0 0 0
9 51 1 1 0 0 0
8 50 1 6 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 6 0 0 0
21 63 1 1 0 0 0
14 57 1 0 0 0 0
25 65 1 6 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 1 0 0 0
26 66 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
22 64 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
4 47 1 0 0 0 0
4 48 1 0 0 0 0
4 49 1 0 0 0 0
2 46 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
32 72 1 0 0 0 0
M END
3D MOL for NP0037412 (walsogyne A)
RDKit 3D
80 85 0 0 0 0 0 0 0 0999 V2000
2.6966 3.4422 3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 2.4959 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 2.4065 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.2718 4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 1.3853 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 1.1133 3.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 0.8538 1.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 -0.2341 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 -1.5443 1.6452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3095 -1.5023 3.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.1240 3.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -2.8410 2.2751 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9220 -4.2607 2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -2.9321 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6165 -2.6325 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 -2.1508 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 -1.8446 -1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -2.0581 -0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7790 -3.3786 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 -0.8465 -1.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5820 0.4372 -1.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4562 0.4818 -2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 1.5483 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 1.0715 -1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7661 0.9909 -2.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9636 0.3645 -3.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 2.4472 -3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 3.2335 -2.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6732 3.9689 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 5.2099 -2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 5.5442 -3.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0858 6.6442 -4.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 4.3890 -3.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 3.4497 -3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 2.3360 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 2.2510 -1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1144 1.8069 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2357 3.0966 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 3.6664 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -0.3214 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7774 -1.2937 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -1.8276 1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5858 2.8758 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 4.0488 4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 4.1154 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 1.8161 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 4.1197 4.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 3.6911 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.6835 5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.0816 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -2.3654 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -2.7906 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -1.3233 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -4.2629 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -4.8014 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -4.8649 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 -3.2884 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 -2.7169 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -3.3344 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -3.6329 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -4.2224 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -1.1716 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 0.5659 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.3102 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 0.4576 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 0.9807 -3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 2.5962 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 2.7827 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 4.0229 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 5.8946 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 5.7700 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 6.8964 -4.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 1.1827 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 2.6610 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 1.2500 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 3.2753 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 -0.8396 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.6430 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -2.1969 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -0.9036 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
27 28 1 0
33 34 1 0
34 29 1 0
42 9 1 0
25 26 1 0
9 8 1 0
12 13 1 6
8 40 1 0
9 10 1 0
16 18 1 0
16 17 2 0
20 18 1 0
40 41 1 6
8 7 1 0
18 19 1 6
42 80 1 1
20 40 1 0
24 23 1 6
21 23 1 0
29 30 2 0
21 22 1 0
30 31 1 0
12 11 1 0
11 10 1 0
28 29 1 0
16 15 1 0
34 35 2 0
20 21 1 0
36 37 1 0
40 24 1 0
36 38 1 1
14 12 1 0
38 39 2 0
15 14 2 0
38 76 1 0
25 24 1 0
7 5 1 0
12 42 1 0
5 6 2 0
18 42 1 0
5 3 1 0
31 33 1 0
3 4 1 0
24 36 1 0
3 2 2 0
36 28 1 0
2 1 1 0
27 25 1 0
31 32 1 0
30 70 1 0
31 71 1 1
15 58 1 0
9 51 1 1
8 50 1 6
19 59 1 0
19 60 1 0
19 61 1 0
20 62 1 6
21 63 1 1
14 57 1 0
25 65 1 6
27 67 1 0
27 68 1 0
28 69 1 1
26 66 1 0
13 54 1 0
13 55 1 0
13 56 1 0
41 77 1 0
41 78 1 0
41 79 1 0
22 64 1 0
11 52 1 0
11 53 1 0
37 73 1 0
37 74 1 0
37 75 1 0
4 47 1 0
4 48 1 0
4 49 1 0
2 46 1 0
1 43 1 0
1 44 1 0
1 45 1 0
32 72 1 0
M END
3D SDF for NP0037412 (walsogyne A)
Mrv1652306202122203D
80 85 0 0 0 0 999 V2000
2.6966 3.4422 3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 2.4959 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 2.4065 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.2718 4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 1.3853 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 1.1133 3.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 0.8538 1.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 -0.2341 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 -1.5443 1.6452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3095 -1.5023 3.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.1240 3.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5117 -2.8410 2.2751 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9220 -4.2607 2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -2.9321 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6165 -2.6325 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 -2.1508 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 -1.8446 -1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -2.0581 -0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7790 -3.3786 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 -0.8465 -1.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5820 0.4372 -1.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4562 0.4818 -2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 1.5483 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 1.0715 -1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7661 0.9909 -2.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9636 0.3645 -3.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 2.4472 -3.3944 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4610 3.2335 -2.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6732 3.9689 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 5.2099 -2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 5.5442 -3.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0858 6.6442 -4.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 4.3890 -3.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 3.4497 -3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 2.3360 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 2.2510 -1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1144 1.8069 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2357 3.0966 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 3.6664 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -0.3214 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7774 -1.2937 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -1.8276 1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5858 2.8758 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 4.0488 4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 4.1154 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 1.8161 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 4.1197 4.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 3.6911 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.6835 5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.0816 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -2.3654 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -2.7906 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -1.3233 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -4.2629 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -4.8014 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -4.8649 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 -3.2884 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 -2.7169 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -3.3344 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -3.6329 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -4.2224 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -1.1716 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 0.5659 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.3102 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 0.4576 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 0.9807 -3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 2.5962 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 2.7827 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 4.0229 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 5.8946 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 5.7700 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 6.8964 -4.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 1.1827 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 2.6610 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 1.2500 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 3.2753 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 -0.8396 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.6430 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -2.1969 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -0.9036 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
27 28 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
42 9 1 0 0 0 0
25 26 1 0 0 0 0
9 8 1 0 0 0 0
12 13 1 6 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
16 18 1 0 0 0 0
16 17 2 0 0 0 0
20 18 1 0 0 0 0
40 41 1 6 0 0 0
8 7 1 0 0 0 0
18 19 1 6 0 0 0
42 80 1 1 0 0 0
20 40 1 0 0 0 0
24 23 1 6 0 0 0
21 23 1 0 0 0 0
29 30 2 0 0 0 0
21 22 1 0 0 0 0
30 31 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
28 29 1 0 0 0 0
16 15 1 0 0 0 0
34 35 2 0 0 0 0
20 21 1 0 0 0 0
36 37 1 0 0 0 0
40 24 1 0 0 0 0
36 38 1 1 0 0 0
14 12 1 0 0 0 0
38 39 2 0 0 0 0
15 14 2 0 0 0 0
38 76 1 0 0 0 0
25 24 1 0 0 0 0
7 5 1 0 0 0 0
12 42 1 0 0 0 0
5 6 2 0 0 0 0
18 42 1 0 0 0 0
5 3 1 0 0 0 0
31 33 1 0 0 0 0
3 4 1 0 0 0 0
24 36 1 0 0 0 0
3 2 2 0 0 0 0
36 28 1 0 0 0 0
2 1 1 0 0 0 0
27 25 1 0 0 0 0
31 32 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 1 0 0 0
15 58 1 0 0 0 0
9 51 1 1 0 0 0
8 50 1 6 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 6 0 0 0
21 63 1 1 0 0 0
14 57 1 0 0 0 0
25 65 1 6 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 1 0 0 0
26 66 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
22 64 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
4 47 1 0 0 0 0
4 48 1 0 0 0 0
4 49 1 0 0 0 0
2 46 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
32 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037412
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])C([H])([H])[C@]([H])(O[H])[C@@]2(O[C@]([H])(O[H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]2([H])OC([H])([H])[C@@]4(C([H])=C([H])C(=O)[C@@]3(C([H])([H])[H])[C@@]24[H])C([H])([H])[H])[C@]1(C([H])=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H38O11/c1-7-14(2)24(36)41-23-20-21-27(3,13-39-20)9-8-17(33)29(21,5)22-26(38)42-31(30(22,23)6)18(34)11-16(28(31,4)12-32)15-10-19(35)40-25(15)37/h7-10,12,16,18-23,26,34-35,38H,11,13H2,1-6H3/b14-7+/t16-,18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30-,31+/m0/s1
> <INCHI_KEY>
PNCLYQNEJBMPJC-QZOMQFMOSA-N
> <FORMULA>
C31H38O11
> <MOLECULAR_WEIGHT>
586.634
> <EXACT_MASS>
586.241412044
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
59.06607187616451
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,1'S,2S,2'R,3R,3'S,5S,6'S,7'S,8'R,11'R,15'S)-2-formyl-3',5-dihydroxy-3-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-1',2,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadecan]-12'-en-7'-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
1.86
> <JCHEM_LOGP>
2.1500569443333326
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.28189344890315
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.639890763965123
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2754269861980285
> <JCHEM_POLAR_SURFACE_AREA>
165.89
> <JCHEM_REFRACTIVITY>
146.561
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,2S,2'R,3R,3'S,5S,6'S,7'S,8'R,11'R,15'S)-2-formyl-3',5-dihydroxy-3-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-1',2,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadecan]-12'-en-7'-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037412 (walsogyne A)
RDKit 3D
80 85 0 0 0 0 0 0 0 0999 V2000
2.6966 3.4422 3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 2.4959 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 2.4065 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.2718 4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 1.3853 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 1.1133 3.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 0.8538 1.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 -0.2341 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3931 -1.5443 1.6452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3095 -1.5023 3.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.1240 3.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -2.8410 2.2751 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9220 -4.2607 2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -2.9321 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6165 -2.6325 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 -2.1508 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 -1.8446 -1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -2.0581 -0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7790 -3.3786 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 -0.8465 -1.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5820 0.4372 -1.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4562 0.4818 -2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 1.5483 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 1.0715 -1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7661 0.9909 -2.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9636 0.3645 -3.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 2.4472 -3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 3.2335 -2.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6732 3.9689 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 5.2099 -2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 5.5442 -3.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0858 6.6442 -4.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 4.3890 -3.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 3.4497 -3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 2.3360 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 2.2510 -1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1144 1.8069 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2357 3.0966 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 3.6664 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -0.3214 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7774 -1.2937 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -1.8276 1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5858 2.8758 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 4.0488 4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 4.1154 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 1.8161 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 4.1197 4.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 3.6911 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.6835 5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.0816 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -2.3654 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -2.7906 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -1.3233 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -4.2629 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -4.8014 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -4.8649 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 -3.2884 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 -2.7169 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -3.3344 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -3.6329 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -4.2224 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -1.1716 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 0.5659 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.3102 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 0.4576 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 0.9807 -3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 2.5962 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 2.7827 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 4.0229 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 5.8946 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 5.7700 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 6.8964 -4.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 1.1827 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 2.6610 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 1.2500 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 3.2753 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 -0.8396 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.6430 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -2.1969 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -0.9036 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
27 28 1 0
33 34 1 0
34 29 1 0
42 9 1 0
25 26 1 0
9 8 1 0
12 13 1 6
8 40 1 0
9 10 1 0
16 18 1 0
16 17 2 0
20 18 1 0
40 41 1 6
8 7 1 0
18 19 1 6
42 80 1 1
20 40 1 0
24 23 1 6
21 23 1 0
29 30 2 0
21 22 1 0
30 31 1 0
12 11 1 0
11 10 1 0
28 29 1 0
16 15 1 0
34 35 2 0
20 21 1 0
36 37 1 0
40 24 1 0
36 38 1 1
14 12 1 0
38 39 2 0
15 14 2 0
38 76 1 0
25 24 1 0
7 5 1 0
12 42 1 0
5 6 2 0
18 42 1 0
5 3 1 0
31 33 1 0
3 4 1 0
24 36 1 0
3 2 2 0
36 28 1 0
2 1 1 0
27 25 1 0
31 32 1 0
30 70 1 0
31 71 1 1
15 58 1 0
9 51 1 1
8 50 1 6
19 59 1 0
19 60 1 0
19 61 1 0
20 62 1 6
21 63 1 1
14 57 1 0
25 65 1 6
27 67 1 0
27 68 1 0
28 69 1 1
26 66 1 0
13 54 1 0
13 55 1 0
13 56 1 0
41 77 1 0
41 78 1 0
41 79 1 0
22 64 1 0
11 52 1 0
11 53 1 0
37 73 1 0
37 74 1 0
37 75 1 0
4 47 1 0
4 48 1 0
4 49 1 0
2 46 1 0
1 43 1 0
1 44 1 0
1 45 1 0
32 72 1 0
M END
PDB for NP0037412 (walsogyne A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 2.697 3.442 3.285 0.00 0.00 C+0 HETATM 2 C UNK 0 1.638 2.496 2.814 0.00 0.00 C+0 HETATM 3 C UNK 0 0.363 2.406 3.244 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.272 3.272 4.295 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.579 1.385 2.680 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.652 1.113 3.196 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.100 0.854 1.516 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.872 -0.234 0.963 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.393 -1.544 1.645 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.310 -1.502 3.088 0.00 0.00 O+0 HETATM 11 C UNK 0 0.939 -2.124 3.513 0.00 0.00 C+0 HETATM 12 C UNK 0 1.512 -2.841 2.275 0.00 0.00 C+0 HETATM 13 C UNK 0 0.922 -4.261 2.231 0.00 0.00 C+0 HETATM 14 C UNK 0 3.009 -2.932 2.089 0.00 0.00 C+0 HETATM 15 C UNK 0 3.616 -2.632 0.924 0.00 0.00 C+0 HETATM 16 C UNK 0 2.859 -2.151 -0.286 0.00 0.00 C+0 HETATM 17 O UNK 0 3.485 -1.845 -1.300 0.00 0.00 O+0 HETATM 18 C UNK 0 1.320 -2.058 -0.217 0.00 0.00 C+0 HETATM 19 C UNK 0 0.779 -3.379 -0.795 0.00 0.00 C+0 HETATM 20 C UNK 0 0.734 -0.847 -1.021 0.00 0.00 C+0 HETATM 21 C UNK 0 1.582 0.437 -1.002 0.00 0.00 C+0 HETATM 22 O UNK 0 2.456 0.482 -2.112 0.00 0.00 O+0 HETATM 23 O UNK 0 0.688 1.548 -1.100 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.659 1.071 -1.374 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.766 0.991 -2.944 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.964 0.365 -3.383 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.718 2.447 -3.394 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.461 3.233 -2.300 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.673 3.969 -2.779 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.066 5.210 -2.494 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.320 5.544 -3.182 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.086 6.644 -4.030 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.633 4.389 -3.938 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.678 3.450 -3.716 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.655 2.336 -4.212 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.658 2.251 -1.074 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.114 1.807 -0.864 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.236 3.097 0.124 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.022 3.666 0.878 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.699 -0.321 -0.618 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.777 -1.294 -1.147 0.00 0.00 C+0 HETATM 42 C UNK 0 1.026 -1.828 1.251 0.00 0.00 C+0 HETATM 43 H UNK 0 3.586 2.876 3.581 0.00 0.00 H+0 HETATM 44 H UNK 0 2.397 4.049 4.141 0.00 0.00 H+0 HETATM 45 H UNK 0 2.979 4.115 2.470 0.00 0.00 H+0 HETATM 46 H UNK 0 1.990 1.816 2.042 0.00 0.00 H+0 HETATM 47 H UNK 0 0.349 4.120 4.590 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.215 3.691 3.926 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.483 2.684 5.194 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.930 -0.082 1.197 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.070 -2.365 1.397 0.00 0.00 H+0 HETATM 52 H UNK 0 0.730 -2.791 4.356 0.00 0.00 H+0 HETATM 53 H UNK 0 1.599 -1.323 3.869 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.168 -4.263 2.139 0.00 0.00 H+0 HETATM 55 H UNK 0 1.166 -4.801 3.155 0.00 0.00 H+0 HETATM 56 H UNK 0 1.329 -4.865 1.417 0.00 0.00 H+0 HETATM 57 H UNK 0 3.605 -3.288 2.927 0.00 0.00 H+0 HETATM 58 H UNK 0 4.691 -2.717 0.800 0.00 0.00 H+0 HETATM 59 H UNK 0 0.706 -3.334 -1.888 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.211 -3.633 -0.410 0.00 0.00 H+0 HETATM 61 H UNK 0 1.446 -4.222 -0.591 0.00 0.00 H+0 HETATM 62 H UNK 0 0.700 -1.172 -2.071 0.00 0.00 H+0 HETATM 63 H UNK 0 2.171 0.566 -0.091 0.00 0.00 H+0 HETATM 64 H UNK 0 3.032 -0.310 -2.059 0.00 0.00 H+0 HETATM 65 H UNK 0 0.069 0.458 -3.406 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.497 0.981 -3.931 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.120 2.596 -4.401 0.00 0.00 H+0 HETATM 68 H UNK 0 0.327 2.783 -3.422 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.752 4.023 -2.003 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.549 5.895 -1.837 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.127 5.770 -2.478 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.960 6.896 -4.371 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.218 1.183 0.027 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.781 2.661 -0.696 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.517 1.250 -1.712 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.154 3.275 0.244 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.770 -0.840 -1.145 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.558 -1.643 -2.160 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.866 -2.197 -0.541 0.00 0.00 H+0 HETATM 80 H UNK 0 1.583 -0.904 1.501 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 3 1 46 CONECT 3 5 4 2 CONECT 4 3 47 48 49 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 40 7 50 CONECT 9 42 8 10 51 CONECT 10 9 11 CONECT 11 12 10 52 53 CONECT 12 13 11 14 42 CONECT 13 12 54 55 56 CONECT 14 12 15 57 CONECT 15 16 14 58 CONECT 16 18 17 15 CONECT 17 16 CONECT 18 16 20 19 42 CONECT 19 18 59 60 61 CONECT 20 18 40 21 62 CONECT 21 23 22 20 63 CONECT 22 21 64 CONECT 23 24 21 CONECT 24 23 40 25 36 CONECT 25 26 24 27 65 CONECT 26 25 66 CONECT 27 28 25 67 68 CONECT 28 27 29 36 69 CONECT 29 34 30 28 CONECT 30 29 31 70 CONECT 31 30 33 32 71 CONECT 32 31 72 CONECT 33 34 31 CONECT 34 33 29 35 CONECT 35 34 CONECT 36 37 38 24 28 CONECT 37 36 73 74 75 CONECT 38 36 39 76 CONECT 39 38 CONECT 40 8 41 20 24 CONECT 41 40 77 78 79 CONECT 42 9 80 12 18 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 4 CONECT 48 4 CONECT 49 4 CONECT 50 8 CONECT 51 9 CONECT 52 11 CONECT 53 11 CONECT 54 13 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 15 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 21 CONECT 64 22 CONECT 65 25 CONECT 66 26 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 30 CONECT 71 31 CONECT 72 32 CONECT 73 37 CONECT 74 37 CONECT 75 37 CONECT 76 38 CONECT 77 41 CONECT 78 41 CONECT 79 41 CONECT 80 42 MASTER 0 0 0 0 0 0 0 0 80 0 170 0 END SMILES for NP0037412 (walsogyne A)[H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])C([H])([H])[C@]([H])(O[H])[C@@]2(O[C@]([H])(O[H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]2([H])OC([H])([H])[C@@]4(C([H])=C([H])C(=O)[C@@]3(C([H])([H])[H])[C@@]24[H])C([H])([H])[H])[C@]1(C([H])=O)C([H])([H])[H] INCHI for NP0037412 (walsogyne A)InChI=1S/C31H38O11/c1-7-14(2)24(36)41-23-20-21-27(3,13-39-20)9-8-17(33)29(21,5)22-26(38)42-31(30(22,23)6)18(34)11-16(28(31,4)12-32)15-10-19(35)40-25(15)37/h7-10,12,16,18-23,26,34-35,38H,11,13H2,1-6H3/b14-7+/t16-,18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30-,31+/m0/s1 3D Structure for NP0037412 (walsogyne A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H38O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 586.6340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 586.24141 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,1'S,2S,2'R,3R,3'S,5S,6'S,7'S,8'R,11'R,15'S)-2-formyl-3',5-dihydroxy-3-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-1',2,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadecan]-12'-en-7'-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,1'S,2S,2'R,3R,3'S,5S,6'S,7'S,8'R,11'R,15'S)-2-formyl-3',5-dihydroxy-3-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-1',2,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadecan]-12'-en-7'-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])C([H])([H])[C@]([H])(O[H])[C@@]2(O[C@]([H])(O[H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]2([H])OC([H])([H])[C@@]4(C([H])=C([H])C(=O)[C@@]3(C([H])([H])[H])[C@@]24[H])C([H])([H])[H])[C@]1(C([H])=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H38O11/c1-7-14(2)24(36)41-23-20-21-27(3,13-39-20)9-8-17(33)29(21,5)22-26(38)42-31(30(22,23)6)18(34)11-16(28(31,4)12-32)15-10-19(35)40-25(15)37/h7-10,12,16,18-23,26,34-35,38H,11,13H2,1-6H3/b14-7+/t16-,18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30-,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PNCLYQNEJBMPJC-QZOMQFMOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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