Showing NP-Card for spirastrellolide G, spirastrellolide A methyl ester (NP0039005)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:33:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039005 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | spirastrellolide G, spirastrellolide A methyl ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | spirastrellolide G, spirastrellolide A methyl ester is found in Spirastrella coccinea. spirastrellolide G, spirastrellolide A methyl ester was first documented in 2004 (Williams, D. E., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester)
Mrv1652306202123333D
154160 0 0 0 0 999 V2000
6.3797 -8.3150 4.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -6.9020 4.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 -6.5185 4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -7.2906 3.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -4.9874 4.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0536 -4.3559 3.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -4.4379 3.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3376 -4.5861 3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -3.6200 4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 -2.1842 4.5761 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2967 -1.1930 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -1.4377 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.3580 1.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5923 -0.2686 1.8785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1482 0.5523 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 0.9140 1.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5267 0.7057 2.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0995 0.3572 3.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4046 1.5857 3.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 1.8534 4.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 1.0995 5.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 3.2448 4.9108 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9571 3.3317 4.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7576 2.4698 5.6909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2520 2.5769 5.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5390 2.3246 3.9185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6488 3.2002 3.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8239 2.8470 1.5487 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1767 3.9042 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0344 5.0538 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 3.4139 -0.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7580 2.6176 -1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3242 3.5493 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 1.6928 -2.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7728 2.3307 -3.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2061 3.3802 -3.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 3.9004 -4.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7857 4.1712 -5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 3.7178 -5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.8622 -4.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1316 1.7209 -4.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 5.1966 -4.8018 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6352 4.9090 -4.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3999 3.8468 -4.9517 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5598 3.4169 -4.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 4.3394 -4.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 2.6134 -5.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2372 2.9926 -5.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 1.6498 -6.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2241 2.3323 -7.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 0.2877 -6.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0618 0.3450 -6.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 -0.9001 -5.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4930 -2.2179 -6.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 -0.7819 -4.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6184 -1.8490 -3.3288 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3347 -1.7686 -1.8097 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4356 -0.4153 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 0.0300 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9129 1.4533 -1.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8825 2.4536 -0.7008 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7981 2.3656 0.8271 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8082 3.4084 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 -0.8556 -1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5584 -2.2891 -0.5908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6181 -3.0945 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8224 -4.3095 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -2.8026 -1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2695 -3.4091 0.3952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 0.0024 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 2.9814 3.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 -8.5126 4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -8.8172 5.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 -8.6998 3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 -4.7279 5.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -4.8397 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 -4.9503 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -3.3873 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -5.5843 3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -3.8895 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -2.0426 4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -1.9315 5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -0.1546 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -2.4601 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 0.6143 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -0.5822 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 -1.2665 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -0.1335 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 1.5822 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -0.3477 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 3.6088 5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 3.8943 4.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 4.3841 4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 2.7734 6.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 1.4178 5.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 3.5796 5.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 1.8632 6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 2.5169 3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 1.2664 3.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 4.2577 3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 1.8667 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 2.7803 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 4.2182 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 5.7636 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 4.2932 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8149 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 1.9808 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 3.6819 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 0.9479 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 1.1348 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 1.5472 -4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 4.7605 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 3.9724 -5.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 3.5181 -3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 1.1600 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 1.0199 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 2.1048 -4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 5.9007 -4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 5.6840 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 5.8374 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 4.5778 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 4.2836 -5.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 5.2709 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 4.5406 -5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 3.8908 -3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 2.0861 -4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 1.4681 -5.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 2.6306 -7.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 0.0506 -7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 1.2524 -6.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -0.9169 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -2.2617 -7.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -3.0836 -5.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 -2.3309 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 -0.8319 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 0.1968 -3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.7326 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -2.8527 -3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -2.0285 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 1.7713 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 1.4831 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 3.4633 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 2.2534 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.6235 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.1460 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 3.5164 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 4.3932 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.8284 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7121 -0.4920 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6579 -2.3121 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -4.1021 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 -4.8460 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 -4.9439 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2914 -3.6992 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
18 17 1 0 0 0 0
49 51 1 0 0 0 0
59 70 1 0 0 0 0
51 53 1 0 0 0 0
60 61 1 0 0 0 0
53 55 1 0 0 0 0
61 62 1 0 0 0 0
55 56 1 0 0 0 0
62 16 1 0 0 0 0
57 56 1 0 0 0 0
57 68 1 0 0 0 0
42 37 1 0 0 0 0
43 44 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
57 58 1 0 0 0 0
68 65 1 0 0 0 0
65 64 1 0 0 0 0
59 64 1 1 0 0 0
59 58 1 0 0 0 0
48 37 1 0 0 0 0
18 19 1 0 0 0 0
16 70 1 0 0 0 0
19 20 1 0 0 0 0
47 49 1 0 0 0 0
20 22 1 0 0 0 0
37 36 1 0 0 0 0
20 21 2 0 0 0 0
23 22 1 0 0 0 0
35 34 1 0 0 0 0
40 41 1 0 0 0 0
14 13 1 0 0 0 0
34 32 1 0 0 0 0
13 12 1 0 0 0 0
59 60 1 0 0 0 0
12 11 2 0 0 0 0
32 33 1 0 0 0 0
11 10 1 0 0 0 0
16 15 1 6 0 0 0
10 9 1 0 0 0 0
32 31 1 0 0 0 0
9 8 2 0 0 0 0
8 7 1 0 0 0 0
31 29 1 0 0 0 0
7 5 1 0 0 0 0
15 14 1 0 0 0 0
5 3 1 0 0 0 0
29 30 1 0 0 0 0
3 2 1 0 0 0 0
14 18 1 0 0 0 0
5 6 1 0 0 0 0
29 28 1 0 0 0 0
3 4 2 0 0 0 0
37 38 1 6 0 0 0
2 1 1 0 0 0 0
44 45 1 0 0 0 0
27 71 1 0 0 0 0
45 46 1 0 0 0 0
36 35 1 0 0 0 0
49 50 1 0 0 0 0
35 40 1 0 0 0 0
51 52 1 0 0 0 0
40 39 1 0 0 0 0
53 54 1 0 0 0 0
39 38 2 0 0 0 0
68 69 1 0 0 0 0
42 43 1 0 0 0 0
65 66 1 0 0 0 0
27 26 1 0 0 0 0
66 67 1 0 0 0 0
71 23 1 0 0 0 0
62 63 1 0 0 0 0
16 17 1 0 0 0 0
27 28 1 0 0 0 0
14 87 1 6 0 0 0
18 90 1 1 0 0 0
17 88 1 0 0 0 0
17 89 1 0 0 0 0
60140 1 0 0 0 0
60141 1 0 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
62144 1 1 0 0 0
35111 1 6 0 0 0
40114 1 1 0 0 0
39113 1 0 0 0 0
38112 1 0 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 6 0 0 0
47126 1 1 0 0 0
49127 1 1 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
32107 1 1 0 0 0
33108 1 0 0 0 0
31105 1 0 0 0 0
31106 1 0 0 0 0
29103 1 1 0 0 0
30104 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
27100 1 6 0 0 0
23 93 1 6 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
25 96 1 0 0 0 0
25 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
51129 1 6 0 0 0
53131 1 1 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 6 0 0 0
68154 1 6 0 0 0
65150 1 1 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
22 91 1 0 0 0 0
22 92 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
12 84 1 0 0 0 0
11 83 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
9 80 1 0 0 0 0
8 79 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
5 75 1 1 0 0 0
6 76 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
50128 1 0 0 0 0
52130 1 0 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
67153 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
M END
3D MOL for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester)
RDKit 3D
154160 0 0 0 0 0 0 0 0999 V2000
6.3797 -8.3150 4.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -6.9020 4.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 -6.5185 4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -7.2906 3.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -4.9874 4.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0536 -4.3559 3.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -4.4379 3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -4.5861 3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -3.6200 4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 -2.1842 4.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 -1.1930 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -1.4377 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.3580 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 -0.2686 1.8785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1482 0.5523 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 0.9140 1.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5267 0.7057 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 0.3572 3.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4046 1.5857 3.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 1.8534 4.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 1.0995 5.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 3.2448 4.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 3.3317 4.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7576 2.4698 5.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 2.5769 5.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 2.3246 3.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 3.2002 3.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8239 2.8470 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 3.9042 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0344 5.0538 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 3.4139 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 2.6176 -1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3242 3.5493 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 1.6928 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 2.3307 -3.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2061 3.3802 -3.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 3.9004 -4.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7857 4.1712 -5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 3.7178 -5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.8622 -4.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1316 1.7209 -4.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 5.1966 -4.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 4.9090 -4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 3.8468 -4.9517 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5598 3.4169 -4.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 4.3394 -4.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 2.6134 -5.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2372 2.9926 -5.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 1.6498 -6.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2241 2.3323 -7.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 0.2877 -6.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0618 0.3450 -6.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 -0.9001 -5.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4930 -2.2179 -6.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 -0.7819 -4.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.8490 -3.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 -1.7686 -1.8097 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4356 -0.4153 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 0.0300 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9129 1.4533 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 2.4536 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 2.3656 0.8271 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8082 3.4084 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 -0.8556 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 -2.2891 -0.5908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6181 -3.0945 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8224 -4.3095 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -2.8026 -1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2695 -3.4091 0.3952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 0.0024 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 2.9814 3.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 -8.5126 4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -8.8172 5.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 -8.6998 3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 -4.7279 5.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -4.8397 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 -4.9503 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -3.3873 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -5.5843 3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -3.8895 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -2.0426 4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -1.9315 5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -0.1546 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -2.4601 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 0.6143 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -0.5822 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 -1.2665 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -0.1335 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 1.5822 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -0.3477 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 3.6088 5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 3.8943 4.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 4.3841 4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 2.7734 6.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 1.4178 5.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 3.5796 5.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 1.8632 6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 2.5169 3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 1.2664 3.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 4.2577 3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 1.8667 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 2.7803 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 4.2182 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 5.7636 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 4.2932 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8149 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 1.9808 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 3.6819 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 0.9479 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 1.1348 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 1.5472 -4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 4.7605 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 3.9724 -5.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 3.5181 -3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 1.1600 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 1.0199 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 2.1048 -4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 5.9007 -4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 5.6840 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 5.8374 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 4.5778 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 4.2836 -5.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 5.2709 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 4.5406 -5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 3.8908 -3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 2.0861 -4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 1.4681 -5.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 2.6306 -7.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 0.0506 -7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 1.2524 -6.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -0.9169 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -2.2617 -7.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -3.0836 -5.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 -2.3309 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 -0.8319 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 0.1968 -3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.7326 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -2.8527 -3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -2.0285 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 1.7713 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 1.4831 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 3.4633 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 2.2534 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.6235 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.1460 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 3.5164 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 4.3932 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.8284 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7121 -0.4920 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6579 -2.3121 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -4.1021 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 -4.8460 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 -4.9439 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2914 -3.6992 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0
24 25 1 0
25 26 1 0
18 17 1 0
49 51 1 0
59 70 1 0
51 53 1 0
60 61 1 0
53 55 1 0
61 62 1 0
55 56 1 0
62 16 1 0
57 56 1 0
57 68 1 0
42 37 1 0
43 44 1 0
44 47 1 0
47 48 1 0
57 58 1 0
68 65 1 0
65 64 1 0
59 64 1 1
59 58 1 0
48 37 1 0
18 19 1 0
16 70 1 0
19 20 1 0
47 49 1 0
20 22 1 0
37 36 1 0
20 21 2 0
23 22 1 0
35 34 1 0
40 41 1 0
14 13 1 0
34 32 1 0
13 12 1 0
59 60 1 0
12 11 2 0
32 33 1 0
11 10 1 0
16 15 1 6
10 9 1 0
32 31 1 0
9 8 2 0
8 7 1 0
31 29 1 0
7 5 1 0
15 14 1 0
5 3 1 0
29 30 1 0
3 2 1 0
14 18 1 0
5 6 1 0
29 28 1 0
3 4 2 0
37 38 1 6
2 1 1 0
44 45 1 0
27 71 1 0
45 46 1 0
36 35 1 0
49 50 1 0
35 40 1 0
51 52 1 0
40 39 1 0
53 54 1 0
39 38 2 0
68 69 1 0
42 43 1 0
65 66 1 0
27 26 1 0
66 67 1 0
71 23 1 0
62 63 1 0
16 17 1 0
27 28 1 0
14 87 1 6
18 90 1 1
17 88 1 0
17 89 1 0
60140 1 0
60141 1 0
61142 1 0
61143 1 0
62144 1 1
35111 1 6
40114 1 1
39113 1 0
38112 1 0
42118 1 0
42119 1 0
43120 1 0
43121 1 0
44122 1 6
47126 1 1
49127 1 1
34109 1 0
34110 1 0
32107 1 1
33108 1 0
31105 1 0
31106 1 0
29103 1 1
30104 1 0
28101 1 0
28102 1 0
27100 1 6
23 93 1 6
24 94 1 0
24 95 1 0
25 96 1 0
25 97 1 0
26 98 1 0
26 99 1 0
51129 1 6
53131 1 1
55135 1 0
55136 1 0
56137 1 0
56138 1 0
57139 1 6
68154 1 6
65150 1 1
64148 1 0
64149 1 0
22 91 1 0
22 92 1 0
41115 1 0
41116 1 0
41117 1 0
13 85 1 0
13 86 1 0
12 84 1 0
11 83 1 0
10 81 1 0
10 82 1 0
9 80 1 0
8 79 1 0
7 77 1 0
7 78 1 0
5 75 1 1
6 76 1 0
1 72 1 0
1 73 1 0
1 74 1 0
46123 1 0
46124 1 0
46125 1 0
50128 1 0
52130 1 0
54132 1 0
54133 1 0
54134 1 0
67151 1 0
67152 1 0
67153 1 0
63145 1 0
63146 1 0
63147 1 0
M END
3D SDF for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester)
Mrv1652306202123333D
154160 0 0 0 0 999 V2000
6.3797 -8.3150 4.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -6.9020 4.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 -6.5185 4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -7.2906 3.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -4.9874 4.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0536 -4.3559 3.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -4.4379 3.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3376 -4.5861 3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -3.6200 4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 -2.1842 4.5761 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2967 -1.1930 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -1.4377 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.3580 1.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5923 -0.2686 1.8785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1482 0.5523 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 0.9140 1.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5267 0.7057 2.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0995 0.3572 3.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4046 1.5857 3.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 1.8534 4.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 1.0995 5.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 3.2448 4.9108 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9571 3.3317 4.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7576 2.4698 5.6909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2520 2.5769 5.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5390 2.3246 3.9185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6488 3.2002 3.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8239 2.8470 1.5487 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1767 3.9042 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0344 5.0538 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 3.4139 -0.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7580 2.6176 -1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3242 3.5493 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 1.6928 -2.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7728 2.3307 -3.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2061 3.3802 -3.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 3.9004 -4.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7857 4.1712 -5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 3.7178 -5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.8622 -4.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1316 1.7209 -4.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 5.1966 -4.8018 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6352 4.9090 -4.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3999 3.8468 -4.9517 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5598 3.4169 -4.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 4.3394 -4.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 2.6134 -5.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2372 2.9926 -5.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 1.6498 -6.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2241 2.3323 -7.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 0.2877 -6.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0618 0.3450 -6.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 -0.9001 -5.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4930 -2.2179 -6.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 -0.7819 -4.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6184 -1.8490 -3.3288 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3347 -1.7686 -1.8097 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4356 -0.4153 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 0.0300 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9129 1.4533 -1.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8825 2.4536 -0.7008 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7981 2.3656 0.8271 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8082 3.4084 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 -0.8556 -1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5584 -2.2891 -0.5908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6181 -3.0945 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8224 -4.3095 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -2.8026 -1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2695 -3.4091 0.3952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 0.0024 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 2.9814 3.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 -8.5126 4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -8.8172 5.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 -8.6998 3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 -4.7279 5.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -4.8397 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 -4.9503 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -3.3873 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -5.5843 3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -3.8895 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -2.0426 4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -1.9315 5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -0.1546 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -2.4601 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 0.6143 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -0.5822 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 -1.2665 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -0.1335 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 1.5822 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -0.3477 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 3.6088 5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 3.8943 4.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 4.3841 4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 2.7734 6.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 1.4178 5.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 3.5796 5.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 1.8632 6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 2.5169 3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 1.2664 3.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 4.2577 3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 1.8667 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 2.7803 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 4.2182 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 5.7636 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 4.2932 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8149 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 1.9808 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 3.6819 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 0.9479 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 1.1348 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 1.5472 -4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 4.7605 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 3.9724 -5.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 3.5181 -3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 1.1600 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 1.0199 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 2.1048 -4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 5.9007 -4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 5.6840 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 5.8374 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 4.5778 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 4.2836 -5.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 5.2709 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 4.5406 -5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 3.8908 -3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 2.0861 -4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 1.4681 -5.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 2.6306 -7.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 0.0506 -7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 1.2524 -6.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -0.9169 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -2.2617 -7.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -3.0836 -5.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 -2.3309 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 -0.8319 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 0.1968 -3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.7326 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -2.8527 -3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -2.0285 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 1.7713 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 1.4831 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 3.4633 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 2.2534 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.6235 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.1460 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 3.5164 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 4.3932 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.8284 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7121 -0.4920 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6579 -2.3121 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -4.1021 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 -4.8460 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 -4.9439 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2914 -3.6992 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
18 17 1 0 0 0 0
49 51 1 0 0 0 0
59 70 1 0 0 0 0
51 53 1 0 0 0 0
60 61 1 0 0 0 0
53 55 1 0 0 0 0
61 62 1 0 0 0 0
55 56 1 0 0 0 0
62 16 1 0 0 0 0
57 56 1 0 0 0 0
57 68 1 0 0 0 0
42 37 1 0 0 0 0
43 44 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
57 58 1 0 0 0 0
68 65 1 0 0 0 0
65 64 1 0 0 0 0
59 64 1 1 0 0 0
59 58 1 0 0 0 0
48 37 1 0 0 0 0
18 19 1 0 0 0 0
16 70 1 0 0 0 0
19 20 1 0 0 0 0
47 49 1 0 0 0 0
20 22 1 0 0 0 0
37 36 1 0 0 0 0
20 21 2 0 0 0 0
23 22 1 0 0 0 0
35 34 1 0 0 0 0
40 41 1 0 0 0 0
14 13 1 0 0 0 0
34 32 1 0 0 0 0
13 12 1 0 0 0 0
59 60 1 0 0 0 0
12 11 2 0 0 0 0
32 33 1 0 0 0 0
11 10 1 0 0 0 0
16 15 1 6 0 0 0
10 9 1 0 0 0 0
32 31 1 0 0 0 0
9 8 2 0 0 0 0
8 7 1 0 0 0 0
31 29 1 0 0 0 0
7 5 1 0 0 0 0
15 14 1 0 0 0 0
5 3 1 0 0 0 0
29 30 1 0 0 0 0
3 2 1 0 0 0 0
14 18 1 0 0 0 0
5 6 1 0 0 0 0
29 28 1 0 0 0 0
3 4 2 0 0 0 0
37 38 1 6 0 0 0
2 1 1 0 0 0 0
44 45 1 0 0 0 0
27 71 1 0 0 0 0
45 46 1 0 0 0 0
36 35 1 0 0 0 0
49 50 1 0 0 0 0
35 40 1 0 0 0 0
51 52 1 0 0 0 0
40 39 1 0 0 0 0
53 54 1 0 0 0 0
39 38 2 0 0 0 0
68 69 1 0 0 0 0
42 43 1 0 0 0 0
65 66 1 0 0 0 0
27 26 1 0 0 0 0
66 67 1 0 0 0 0
71 23 1 0 0 0 0
62 63 1 0 0 0 0
16 17 1 0 0 0 0
27 28 1 0 0 0 0
14 87 1 6 0 0 0
18 90 1 1 0 0 0
17 88 1 0 0 0 0
17 89 1 0 0 0 0
60140 1 0 0 0 0
60141 1 0 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
62144 1 1 0 0 0
35111 1 6 0 0 0
40114 1 1 0 0 0
39113 1 0 0 0 0
38112 1 0 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 6 0 0 0
47126 1 1 0 0 0
49127 1 1 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
32107 1 1 0 0 0
33108 1 0 0 0 0
31105 1 0 0 0 0
31106 1 0 0 0 0
29103 1 1 0 0 0
30104 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
27100 1 6 0 0 0
23 93 1 6 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
25 96 1 0 0 0 0
25 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
51129 1 6 0 0 0
53131 1 1 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 6 0 0 0
68154 1 6 0 0 0
65150 1 1 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
22 91 1 0 0 0 0
22 92 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
12 84 1 0 0 0 0
11 83 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
9 80 1 0 0 0 0
8 79 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
5 75 1 1 0 0 0
6 76 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
50128 1 0 0 0 0
52130 1 0 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
67153 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039005
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@]1([H])O[C@@]23O[C@]4(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]6(O[C@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])C([H])([H])C7([H])[H])C([H])([H])C(=O)O[C@@]1([H])C2([H])[H])[C@]([H])(C([H])=C6[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])OC([H])([H])[H])[C@@]([H])(Cl)[C@]([H])(OC([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H83ClO17/c1-31-19-22-51-24-21-41(62-4)49(70-51)48(60)47(59)32(2)17-18-40-46(54)44(63-5)29-52(67-40)23-20-33(3)53(71-52)30-43(39(69-53)16-11-9-7-8-10-15-38(57)50(61)64-6)66-45(58)28-37-14-12-13-36(65-37)26-34(55)25-35(56)27-42(31)68-51/h8-11,19,22,31-44,46-49,55-57,59-60H,7,12-18,20-21,23-30H2,1-6H3/b10-8-,11-9+/t31-,32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,42+,43-,44+,46+,47-,48-,49-,51-,52+,53+/m0/s1
> <INCHI_KEY>
MRMBEOJFXSSQEB-GPXFOULCSA-N
> <FORMULA>
C53H83ClO17
> <MOLECULAR_WEIGHT>
1027.68
> <EXACT_MASS>
1026.5318789
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
110.00453180579916
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16R,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1^{1,4}.1^{8,12}.1^{18,22}.1^{22,26}.1^{32,36}]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoate
> <ALOGPS_LOGP>
3.77
> <JCHEM_LOGP>
5.801889119
> <ALOGPS_LOGS>
-5.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.191426783264873
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.505644514516835
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7578379531352786
> <JCHEM_POLAR_SURFACE_AREA>
227.58999999999992
> <JCHEM_REFRACTIVITY>
262.26469999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16R,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1^{1,4}.1^{8,12}.1^{18,22}.1^{22,26}.1^{32,36}]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester)
RDKit 3D
154160 0 0 0 0 0 0 0 0999 V2000
6.3797 -8.3150 4.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -6.9020 4.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 -6.5185 4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -7.2906 3.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -4.9874 4.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0536 -4.3559 3.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -4.4379 3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -4.5861 3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -3.6200 4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 -2.1842 4.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 -1.1930 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -1.4377 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.3580 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 -0.2686 1.8785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1482 0.5523 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 0.9140 1.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5267 0.7057 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 0.3572 3.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4046 1.5857 3.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 1.8534 4.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 1.0995 5.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 3.2448 4.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 3.3317 4.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7576 2.4698 5.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 2.5769 5.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 2.3246 3.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 3.2002 3.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8239 2.8470 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 3.9042 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0344 5.0538 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 3.4139 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 2.6176 -1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3242 3.5493 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 1.6928 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 2.3307 -3.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2061 3.3802 -3.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 3.9004 -4.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7857 4.1712 -5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 3.7178 -5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.8622 -4.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1316 1.7209 -4.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 5.1966 -4.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 4.9090 -4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 3.8468 -4.9517 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5598 3.4169 -4.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 4.3394 -4.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 2.6134 -5.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2372 2.9926 -5.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 1.6498 -6.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2241 2.3323 -7.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 0.2877 -6.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0618 0.3450 -6.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 -0.9001 -5.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4930 -2.2179 -6.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 -0.7819 -4.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -1.8490 -3.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 -1.7686 -1.8097 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4356 -0.4153 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 0.0300 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9129 1.4533 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 2.4536 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 2.3656 0.8271 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8082 3.4084 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 -0.8556 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 -2.2891 -0.5908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6181 -3.0945 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8224 -4.3095 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -2.8026 -1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2695 -3.4091 0.3952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 0.0024 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 2.9814 3.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 -8.5126 4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -8.8172 5.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 -8.6998 3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 -4.7279 5.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -4.8397 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 -4.9503 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -3.3873 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -5.5843 3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -3.8895 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -2.0426 4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -1.9315 5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -0.1546 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -2.4601 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 0.6143 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -0.5822 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 -1.2665 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -0.1335 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 1.5822 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -0.3477 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 3.6088 5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 3.8943 4.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 4.3841 4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 2.7734 6.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 1.4178 5.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 3.5796 5.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 1.8632 6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 2.5169 3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 1.2664 3.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 4.2577 3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 1.8667 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 2.7803 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 4.2182 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 5.7636 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 4.2932 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8149 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 1.9808 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 3.6819 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 0.9479 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 1.1348 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 1.5472 -4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 4.7605 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 3.9724 -5.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 3.5181 -3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 1.1600 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 1.0199 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 2.1048 -4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 5.9007 -4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 5.6840 -5.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 5.8374 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 4.5778 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 4.2836 -5.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 5.2709 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 4.5406 -5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 3.8908 -3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 2.0861 -4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 1.4681 -5.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 2.6306 -7.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 0.0506 -7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 1.2524 -6.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -0.9169 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -2.2617 -7.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -3.0836 -5.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 -2.3309 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 -0.8319 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 0.1968 -3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6883 -1.7326 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -2.8527 -3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -2.0285 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 1.7713 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 1.4831 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 3.4633 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 2.2534 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.6235 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.1460 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 3.5164 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 4.3932 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.8284 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7121 -0.4920 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6579 -2.3121 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -4.1021 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 -4.8460 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9331 -4.9439 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2914 -3.6992 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0
24 25 1 0
25 26 1 0
18 17 1 0
49 51 1 0
59 70 1 0
51 53 1 0
60 61 1 0
53 55 1 0
61 62 1 0
55 56 1 0
62 16 1 0
57 56 1 0
57 68 1 0
42 37 1 0
43 44 1 0
44 47 1 0
47 48 1 0
57 58 1 0
68 65 1 0
65 64 1 0
59 64 1 1
59 58 1 0
48 37 1 0
18 19 1 0
16 70 1 0
19 20 1 0
47 49 1 0
20 22 1 0
37 36 1 0
20 21 2 0
23 22 1 0
35 34 1 0
40 41 1 0
14 13 1 0
34 32 1 0
13 12 1 0
59 60 1 0
12 11 2 0
32 33 1 0
11 10 1 0
16 15 1 6
10 9 1 0
32 31 1 0
9 8 2 0
8 7 1 0
31 29 1 0
7 5 1 0
15 14 1 0
5 3 1 0
29 30 1 0
3 2 1 0
14 18 1 0
5 6 1 0
29 28 1 0
3 4 2 0
37 38 1 6
2 1 1 0
44 45 1 0
27 71 1 0
45 46 1 0
36 35 1 0
49 50 1 0
35 40 1 0
51 52 1 0
40 39 1 0
53 54 1 0
39 38 2 0
68 69 1 0
42 43 1 0
65 66 1 0
27 26 1 0
66 67 1 0
71 23 1 0
62 63 1 0
16 17 1 0
27 28 1 0
14 87 1 6
18 90 1 1
17 88 1 0
17 89 1 0
60140 1 0
60141 1 0
61142 1 0
61143 1 0
62144 1 1
35111 1 6
40114 1 1
39113 1 0
38112 1 0
42118 1 0
42119 1 0
43120 1 0
43121 1 0
44122 1 6
47126 1 1
49127 1 1
34109 1 0
34110 1 0
32107 1 1
33108 1 0
31105 1 0
31106 1 0
29103 1 1
30104 1 0
28101 1 0
28102 1 0
27100 1 6
23 93 1 6
24 94 1 0
24 95 1 0
25 96 1 0
25 97 1 0
26 98 1 0
26 99 1 0
51129 1 6
53131 1 1
55135 1 0
55136 1 0
56137 1 0
56138 1 0
57139 1 6
68154 1 6
65150 1 1
64148 1 0
64149 1 0
22 91 1 0
22 92 1 0
41115 1 0
41116 1 0
41117 1 0
13 85 1 0
13 86 1 0
12 84 1 0
11 83 1 0
10 81 1 0
10 82 1 0
9 80 1 0
8 79 1 0
7 77 1 0
7 78 1 0
5 75 1 1
6 76 1 0
1 72 1 0
1 73 1 0
1 74 1 0
46123 1 0
46124 1 0
46125 1 0
50128 1 0
52130 1 0
54132 1 0
54133 1 0
54134 1 0
67151 1 0
67152 1 0
67153 1 0
63145 1 0
63146 1 0
63147 1 0
M END
PDB for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester)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 6.380 -8.315 4.511 0.00 0.00 C+0 HETATM 2 O UNK 0 6.172 -6.902 4.543 0.00 0.00 O+0 HETATM 3 C UNK 0 4.917 -6.519 4.144 0.00 0.00 C+0 HETATM 4 O UNK 0 4.027 -7.291 3.817 0.00 0.00 O+0 HETATM 5 C UNK 0 4.807 -4.987 4.228 0.00 0.00 C+0 HETATM 6 O UNK 0 6.054 -4.356 3.908 0.00 0.00 O+0 HETATM 7 C UNK 0 3.740 -4.438 3.275 0.00 0.00 C+0 HETATM 8 C UNK 0 2.338 -4.586 3.805 0.00 0.00 C+0 HETATM 9 C UNK 0 1.568 -3.620 4.335 0.00 0.00 C+0 HETATM 10 C UNK 0 1.942 -2.184 4.576 0.00 0.00 C+0 HETATM 11 C UNK 0 1.297 -1.193 3.646 0.00 0.00 C+0 HETATM 12 C UNK 0 0.514 -1.438 2.584 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.079 -0.358 1.721 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.592 -0.269 1.879 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.148 0.552 0.843 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.476 0.914 1.252 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.527 0.706 2.784 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.099 0.357 3.171 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.405 1.586 3.462 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.113 1.853 4.761 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.313 1.099 5.704 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.551 3.245 4.911 0.00 0.00 C+0 HETATM 23 C UNK 0 0.957 3.332 4.713 0.00 0.00 C+0 HETATM 24 C UNK 0 1.758 2.470 5.691 0.00 0.00 C+0 HETATM 25 C UNK 0 3.252 2.577 5.397 0.00 0.00 C+0 HETATM 26 C UNK 0 3.539 2.325 3.918 0.00 0.00 C+0 HETATM 27 C UNK 0 2.649 3.200 3.032 0.00 0.00 C+0 HETATM 28 C UNK 0 2.824 2.847 1.549 0.00 0.00 C+0 HETATM 29 C UNK 0 2.177 3.904 0.641 0.00 0.00 C+0 HETATM 30 O UNK 0 3.034 5.054 0.653 0.00 0.00 O+0 HETATM 31 C UNK 0 2.046 3.414 -0.812 0.00 0.00 C+0 HETATM 32 C UNK 0 0.758 2.618 -1.029 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.324 3.549 -1.071 0.00 0.00 O+0 HETATM 34 C UNK 0 0.756 1.693 -2.264 0.00 0.00 C+0 HETATM 35 C UNK 0 0.773 2.331 -3.670 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.206 3.380 -3.689 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.485 3.900 -4.994 0.00 0.00 C+0 HETATM 38 C UNK 0 0.786 4.171 -5.755 0.00 0.00 C+0 HETATM 39 C UNK 0 1.989 3.718 -5.374 0.00 0.00 C+0 HETATM 40 C UNK 0 2.150 2.862 -4.141 0.00 0.00 C+0 HETATM 41 C UNK 0 3.132 1.721 -4.412 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.281 5.197 -4.802 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.635 4.909 -4.158 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.400 3.847 -4.952 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.560 3.417 -4.230 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.640 4.339 -4.287 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.501 2.613 -5.212 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.237 2.993 -5.801 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.189 1.650 -6.213 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.224 2.332 -7.492 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.472 0.288 -6.453 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.062 0.345 -6.224 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.078 -0.900 -5.660 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.493 -2.218 -6.195 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.862 -0.782 -4.137 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.618 -1.849 -3.329 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.335 -1.769 -1.810 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.436 -0.415 -1.382 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.609 0.030 -0.716 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.913 1.453 -1.205 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.882 2.454 -0.701 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.798 2.366 0.827 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.808 3.408 1.347 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.812 -0.856 -1.042 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.558 -2.289 -0.591 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.618 -3.095 -1.145 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.822 -4.309 -0.431 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.181 -2.803 -1.042 0.00 0.00 C+0 HETATM 69 Cl UNK 0 -3.269 -3.409 0.395 0.00 0.00 Cl+0 HETATM 70 O UNK 0 -4.445 0.002 0.705 0.00 0.00 O+0 HETATM 71 O UNK 0 1.271 2.981 3.364 0.00 0.00 O+0 HETATM 72 H UNK 0 7.408 -8.513 4.827 0.00 0.00 H+0 HETATM 73 H UNK 0 5.701 -8.817 5.208 0.00 0.00 H+0 HETATM 74 H UNK 0 6.250 -8.700 3.495 0.00 0.00 H+0 HETATM 75 H UNK 0 4.572 -4.728 5.267 0.00 0.00 H+0 HETATM 76 H UNK 0 6.736 -4.840 4.410 0.00 0.00 H+0 HETATM 77 H UNK 0 3.799 -4.950 2.305 0.00 0.00 H+0 HETATM 78 H UNK 0 3.954 -3.387 3.046 0.00 0.00 H+0 HETATM 79 H UNK 0 1.908 -5.584 3.714 0.00 0.00 H+0 HETATM 80 H UNK 0 0.559 -3.890 4.647 0.00 0.00 H+0 HETATM 81 H UNK 0 3.027 -2.043 4.536 0.00 0.00 H+0 HETATM 82 H UNK 0 1.646 -1.932 5.602 0.00 0.00 H+0 HETATM 83 H UNK 0 1.507 -0.155 3.890 0.00 0.00 H+0 HETATM 84 H UNK 0 0.279 -2.460 2.295 0.00 0.00 H+0 HETATM 85 H UNK 0 0.386 0.614 1.918 0.00 0.00 H+0 HETATM 86 H UNK 0 0.165 -0.582 0.674 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.029 -1.266 1.764 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.189 -0.134 3.032 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.907 1.582 3.318 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.049 -0.348 4.006 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.828 3.609 5.907 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.067 3.894 4.193 0.00 0.00 H+0 HETATM 93 H UNK 0 1.237 4.384 4.858 0.00 0.00 H+0 HETATM 94 H UNK 0 1.557 2.773 6.724 0.00 0.00 H+0 HETATM 95 H UNK 0 1.468 1.418 5.598 0.00 0.00 H+0 HETATM 96 H UNK 0 3.604 3.580 5.668 0.00 0.00 H+0 HETATM 97 H UNK 0 3.808 1.863 6.014 0.00 0.00 H+0 HETATM 98 H UNK 0 4.597 2.517 3.707 0.00 0.00 H+0 HETATM 99 H UNK 0 3.352 1.266 3.703 0.00 0.00 H+0 HETATM 100 H UNK 0 2.892 4.258 3.196 0.00 0.00 H+0 HETATM 101 H UNK 0 2.373 1.867 1.358 0.00 0.00 H+0 HETATM 102 H UNK 0 3.894 2.780 1.317 0.00 0.00 H+0 HETATM 103 H UNK 0 1.203 4.218 1.034 0.00 0.00 H+0 HETATM 104 H UNK 0 2.547 5.764 0.199 0.00 0.00 H+0 HETATM 105 H UNK 0 2.043 4.293 -1.467 0.00 0.00 H+0 HETATM 106 H UNK 0 2.926 2.815 -1.073 0.00 0.00 H+0 HETATM 107 H UNK 0 0.579 1.981 -0.157 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.548 3.682 -2.014 0.00 0.00 H+0 HETATM 109 H UNK 0 1.553 0.948 -2.168 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.191 1.135 -2.206 0.00 0.00 H+0 HETATM 111 H UNK 0 0.444 1.547 -4.365 0.00 0.00 H+0 HETATM 112 H UNK 0 0.704 4.761 -6.664 0.00 0.00 H+0 HETATM 113 H UNK 0 2.874 3.972 -5.952 0.00 0.00 H+0 HETATM 114 H UNK 0 2.590 3.518 -3.387 0.00 0.00 H+0 HETATM 115 H UNK 0 3.352 1.160 -3.498 0.00 0.00 H+0 HETATM 116 H UNK 0 2.735 1.020 -5.155 0.00 0.00 H+0 HETATM 117 H UNK 0 4.085 2.105 -4.792 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.731 5.901 -4.166 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.457 5.684 -5.770 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.215 5.837 -4.103 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.508 4.578 -3.120 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.699 4.284 -5.914 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.386 5.271 -3.774 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.922 4.541 -5.324 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.496 3.891 -3.776 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.317 2.086 -4.270 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.234 1.468 -5.940 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.309 2.631 -7.657 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.582 0.051 -7.520 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.765 1.252 -6.432 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.157 -0.917 -5.859 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.564 -2.262 -7.287 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.040 -3.084 -5.811 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.439 -2.331 -5.920 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.792 -0.832 -3.902 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.220 0.197 -3.807 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.688 -1.733 -3.529 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.342 -2.853 -3.669 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.273 -2.029 -1.701 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.899 1.771 -0.843 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.936 1.483 -2.300 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.178 3.463 -1.010 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.906 2.253 -1.158 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.792 2.624 1.219 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.775 3.146 1.105 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.889 3.516 2.432 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.015 4.393 0.914 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.052 -0.828 -2.111 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.712 -0.492 -0.527 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.658 -2.312 0.503 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.093 -4.102 0.609 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.650 -4.846 -0.903 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.933 -4.944 -0.471 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.291 -3.699 -1.661 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 7 3 6 75 CONECT 6 5 76 CONECT 7 8 5 77 78 CONECT 8 9 7 79 CONECT 9 10 8 80 CONECT 10 11 9 81 82 CONECT 11 12 10 83 CONECT 12 13 11 84 CONECT 13 14 12 85 86 CONECT 14 13 15 18 87 CONECT 15 16 14 CONECT 16 62 70 15 17 CONECT 17 18 16 88 89 CONECT 18 17 19 14 90 CONECT 19 18 20 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 23 91 92 CONECT 23 24 22 71 93 CONECT 24 23 25 94 95 CONECT 25 24 26 96 97 CONECT 26 25 27 98 99 CONECT 27 71 26 28 100 CONECT 28 29 27 101 102 CONECT 29 31 30 28 103 CONECT 30 29 104 CONECT 31 32 29 105 106 CONECT 32 34 33 31 107 CONECT 33 32 108 CONECT 34 35 32 109 110 CONECT 35 34 36 40 111 CONECT 36 37 35 CONECT 37 42 48 36 38 CONECT 38 37 39 112 CONECT 39 40 38 113 CONECT 40 41 35 39 114 CONECT 41 40 115 116 117 CONECT 42 37 43 118 119 CONECT 43 44 42 120 121 CONECT 44 43 47 45 122 CONECT 45 44 46 CONECT 46 45 123 124 125 CONECT 47 44 48 49 126 CONECT 48 47 37 CONECT 49 51 47 50 127 CONECT 50 49 128 CONECT 51 49 53 52 129 CONECT 52 51 130 CONECT 53 51 55 54 131 CONECT 54 53 132 133 134 CONECT 55 53 56 135 136 CONECT 56 55 57 137 138 CONECT 57 56 68 58 139 CONECT 58 57 59 CONECT 59 70 64 58 60 CONECT 60 61 59 140 141 CONECT 61 60 62 142 143 CONECT 62 61 16 63 144 CONECT 63 62 145 146 147 CONECT 64 65 59 148 149 CONECT 65 68 64 66 150 CONECT 66 65 67 CONECT 67 66 151 152 153 CONECT 68 57 65 69 154 CONECT 69 68 CONECT 70 59 16 CONECT 71 27 23 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 5 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 8 CONECT 80 9 CONECT 81 10 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 14 CONECT 88 17 CONECT 89 17 CONECT 90 18 CONECT 91 22 CONECT 92 22 CONECT 93 23 CONECT 94 24 CONECT 95 24 CONECT 96 25 CONECT 97 25 CONECT 98 26 CONECT 99 26 CONECT 100 27 CONECT 101 28 CONECT 102 28 CONECT 103 29 CONECT 104 30 CONECT 105 31 CONECT 106 31 CONECT 107 32 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 41 CONECT 116 41 CONECT 117 41 CONECT 118 42 CONECT 119 42 CONECT 120 43 CONECT 121 43 CONECT 122 44 CONECT 123 46 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 54 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 56 CONECT 138 56 CONECT 139 57 CONECT 140 60 CONECT 141 60 CONECT 142 61 CONECT 143 61 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 63 CONECT 148 64 CONECT 149 64 CONECT 150 65 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 68 MASTER 0 0 0 0 0 0 0 0 154 0 320 0 END SMILES for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester)[H]O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@]1([H])O[C@@]23O[C@]4(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]6(O[C@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])C([H])([H])C7([H])[H])C([H])([H])C(=O)O[C@@]1([H])C2([H])[H])[C@]([H])(C([H])=C6[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])OC([H])([H])[H])[C@@]([H])(Cl)[C@]([H])(OC([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H] INCHI for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester)InChI=1S/C53H83ClO17/c1-31-19-22-51-24-21-41(62-4)49(70-51)48(60)47(59)32(2)17-18-40-46(54)44(63-5)29-52(67-40)23-20-33(3)53(71-52)30-43(39(69-53)16-11-9-7-8-10-15-38(57)50(61)64-6)66-45(58)28-37-14-12-13-36(65-37)26-34(55)25-35(56)27-42(31)68-51/h8-11,19,22,31-44,46-49,55-57,59-60H,7,12-18,20-21,23-30H2,1-6H3/b10-8-,11-9+/t31-,32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,42+,43-,44+,46+,47-,48-,49-,51-,52+,53+/m0/s1 3D Structure for NP0039005 (spirastrellolide G, spirastrellolide A methyl ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H83ClO17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1027.6800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1026.53188 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16R,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1^{1,4}.1^{8,12}.1^{18,22}.1^{22,26}.1^{32,36}]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2S,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16R,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1^{1,4}.1^{8,12}.1^{18,22}.1^{22,26}.1^{32,36}]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@]1([H])O[C@@]23O[C@]4(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]6(O[C@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])C([H])([H])C7([H])[H])C([H])([H])C(=O)O[C@@]1([H])C2([H])[H])[C@]([H])(C([H])=C6[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])OC([H])([H])[H])[C@@]([H])(Cl)[C@]([H])(OC([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H83ClO17/c1-31-19-22-51-24-21-41(62-4)49(70-51)48(60)47(59)32(2)17-18-40-46(54)44(63-5)29-52(67-40)23-20-33(3)53(71-52)30-43(39(69-53)16-11-9-7-8-10-15-38(57)50(61)64-6)66-45(58)28-37-14-12-13-36(65-37)26-34(55)25-35(56)27-42(31)68-51/h8-11,19,22,31-44,46-49,55-57,59-60H,7,12-18,20-21,23-30H2,1-6H3/b10-8-,11-9+/t31-,32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,42+,43-,44+,46+,47-,48-,49-,51-,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MRMBEOJFXSSQEB-GPXFOULCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Experimental Properties |
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| Predicted Properties |
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| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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