Showing NP-Card for Arguside C (NP0081945)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:00:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:00:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0081945 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arguside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S,2S,5S,6S,9S,10S,13S,16S,18S)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-8-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Arguside C is found in Bohadschia argus. Based on a literature review very few articles have been published on (1S,2S,5S,6S,9S,10S,13S,16S,18S)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-8-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0081945 (Arguside C)
Mrv1652304292205002D
100110 0 0 1 0 999 V2000
1.1483 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 1.3732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5037 1.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0072 0.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3294 0.0555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1671 -0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 1.0836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7584 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 0.4248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7963 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 -0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 1.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4637 0.5131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7860 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1014 0.3119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7791 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 -0.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7459 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -1.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8870 -2.0671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3836 -1.4082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0613 -0.6488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5579 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3767 -0.0906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8733 0.5682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6921 0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0144 -0.2918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5178 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6990 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8401 -1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6590 -1.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8332 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3298 0.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0075 1.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5041 1.6847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3229 1.5840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6452 0.8246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1486 0.1658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4709 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4640 0.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9606 1.3828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6383 2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1349 2.8011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9537 2.7005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2760 1.9410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7794 1.2822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1017 0.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0948 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5914 2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4503 3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8126 3.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3092 4.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8195 2.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1818 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6784 3.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1887 1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5510 1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 -1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2093 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7128 -3.4854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0350 -4.2448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5385 -4.9036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7196 -4.8030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3974 -4.0436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8939 -3.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -3.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -3.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 -5.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -5.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -6.3219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6865 -7.0813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1899 -7.7402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3711 -7.6396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0488 -6.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5454 -6.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -6.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -6.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -8.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 -8.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0157 -9.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5053 -7.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8539 -4.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 6 0 0 0
5 8 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
4 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
5 13 1 1 0 0 0
13 14 2 0 0 0 0
11 15 1 6 0 0 0
11 16 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
4 22 1 6 0 0 0
3 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 0 0 0 0
2 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
29 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 6 0 0 0
41 40 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
41 46 1 0 0 0 0
45 47 1 1 0 0 0
47 48 1 0 0 0 0
44 49 1 6 0 0 0
50 49 1 6 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
55 56 1 1 0 0 0
54 57 1 6 0 0 0
58 57 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
58 63 1 0 0 0 0
63 64 1 1 0 0 0
62 65 1 6 0 0 0
65 66 1 0 0 0 0
61 67 1 1 0 0 0
60 68 1 6 0 0 0
68 69 1 0 0 0 0
53 70 1 1 0 0 0
52 71 1 6 0 0 0
71 72 1 0 0 0 0
43 73 1 1 0 0 0
42 74 1 6 0 0 0
38 75 1 1 0 0 0
37 76 1 6 0 0 0
77 76 1 1 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
77 82 1 0 0 0 0
81 83 1 1 0 0 0
83 84 1 0 0 0 0
80 85 1 6 0 0 0
79 86 1 1 0 0 0
87 86 1 1 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
87 92 1 0 0 0 0
91 93 1 1 0 0 0
93 94 1 0 0 0 0
90 95 1 6 0 0 0
89 96 1 1 0 0 0
96 97 1 0 0 0 0
88 98 1 6 0 0 0
78 99 1 6 0 0 0
26100 1 1 0 0 0
M END
3D MOL for NP0081945 (Arguside C)
RDKit 3D
210220 0 0 0 0 0 0 0 0999 V2000
-0.0972 -3.0845 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 -2.8431 7.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 -3.8562 6.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3726 -3.3659 6.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1251 -4.4070 5.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2616 -2.4036 6.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8981 -1.0869 6.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 -0.2714 6.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4705 0.4407 4.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5375 1.2148 4.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 1.2099 5.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2057 0.6930 4.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 1.6507 3.5814 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6373 1.5724 2.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1667 2.8387 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3051 3.9120 1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 1.1839 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 -0.1317 1.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6555 -0.8426 1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 -1.7114 0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4294 -1.5308 -1.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8782 -0.2773 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -0.1931 -2.1238 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8051 0.4893 -3.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 1.9122 -3.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 2.5573 -2.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0119 2.6867 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 3.9723 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 4.7932 -3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 6.2383 -3.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4814 6.4518 -4.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 6.6664 -2.0384 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1969 6.6256 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 5.7781 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 7.8736 -1.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 8.8654 -1.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1988 10.0451 -2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 9.2345 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 10.0171 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 9.3472 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 10.2232 1.4874 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7795 11.5618 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 10.3968 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 8.0707 -1.9176 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9863 7.9682 -1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0033 6.5342 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 5.8075 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4120 5.8932 -2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0201 4.4122 -1.4739 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1413 3.4198 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 2.1221 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 1.7903 -1.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2371 0.2882 -1.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4301 -0.4269 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 -0.2108 -2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -1.9469 -1.8877 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 -3.0955 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 -3.9298 -0.4783 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3816 -4.8238 -1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -6.1518 -0.8624 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2828 -6.7185 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 -7.3567 -1.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5250 -7.0472 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -7.6631 -1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -6.7342 -2.7046 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6536 -7.3821 -3.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 -7.0074 -3.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0331 -6.1681 -4.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 -6.8824 -5.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2590 -6.6251 -6.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 -6.3740 -7.5740 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3611 -6.0447 -8.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 -5.8003 -9.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 -5.1817 -7.3465 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1862 -4.9825 -8.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 -5.4698 -6.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4498 -4.4110 -5.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -3.9721 -5.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 -6.7451 -5.5205 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4834 -7.8738 -6.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5554 -6.8091 -2.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1975 -7.9983 -1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 -3.1720 0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0078 -3.5956 1.8466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 -0.0755 3.3457 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5004 -0.9806 4.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 1.3554 3.8597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7940 2.1933 3.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 1.0257 6.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 1.6155 7.2411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3607 1.4810 8.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2493 2.0299 9.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 0.8798 7.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0437 1.7433 6.4843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2568 -2.7481 8.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 -4.1031 8.3573 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4965 -4.3844 9.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7689 -3.8994 10.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -4.6046 8.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8096 -5.9726 7.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 -3.1669 5.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -4.0302 7.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -2.2771 7.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 -4.5958 6.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 -2.8106 5.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0574 -4.5165 4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 -2.5487 6.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8427 -0.7575 5.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -0.3728 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2260 0.7321 3.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 2.3013 4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 2.6746 3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 0.7538 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 3.0519 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 2.7057 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6901 3.7534 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6097 11.0004 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7757 -7.3847 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
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86196 1 0
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84194 1 0
81191 1 6
82192 1 0
79189 1 1
80190 1 0
M END
3D SDF for NP0081945 (Arguside C)
Mrv1652304292205002D
100110 0 0 1 0 999 V2000
1.1483 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 1.3732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5037 1.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0072 0.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3294 0.0555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1671 -0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 1.0836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7584 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 0.4248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7963 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 -0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 1.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4637 0.5131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7860 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1014 0.3119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7791 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 -0.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7459 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -1.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8870 -2.0671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3836 -1.4082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0613 -0.6488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5579 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3767 -0.0906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8733 0.5682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6921 0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0144 -0.2918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5178 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6990 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8401 -1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6590 -1.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8332 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3298 0.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0075 1.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5041 1.6847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3229 1.5840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6452 0.8246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1486 0.1658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4709 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4640 0.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9606 1.3828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6383 2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1349 2.8011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9537 2.7005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2760 1.9410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7794 1.2822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1017 0.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0948 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5914 2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4503 3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8126 3.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3092 4.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8195 2.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1818 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6784 3.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1887 1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5510 1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 -1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2093 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7128 -3.4854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0350 -4.2448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5385 -4.9036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7196 -4.8030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3974 -4.0436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8939 -3.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -3.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -3.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 -5.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3642 -6.3219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6865 -7.0813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5454 -6.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -6.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -6.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5122 -8.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0157 -9.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5053 -7.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8539 -4.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 6 0 0 0
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34 33 1 1 0 0 0
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90 95 1 6 0 0 0
89 96 1 1 0 0 0
96 97 1 0 0 0 0
88 98 1 6 0 0 0
78 99 1 6 0 0 0
26100 1 1 0 0 0
M END
> <DATABASE_ID>
NP0081945
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5=C[C@H](O)[C@]57[C@H](CC[C@@]65C)[C@](C)(CCCC(C)C)OC7=O)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C67H110O33/c1-26(2)11-10-16-66(7)36-14-18-65(6)27-12-13-35-63(3,4)38(15-17-64(35,5)28(27)19-37(73)67(36,65)62(85)100-66)95-61-55(43(78)34(25-88-61)94-57-48(83)53(41(76)31(22-70)89-57)97-58-46(81)51(86-8)39(74)29(20-68)90-58)99-56-45(80)44(79)50(33(24-72)93-56)96-60-49(84)54(42(77)32(23-71)92-60)98-59-47(82)52(87-9)40(75)30(21-69)91-59/h19,26-27,29-61,68-84H,10-18,20-25H2,1-9H3/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,64-,65+,66+,67+/m1/s1
> <INCHI_KEY>
QWPAJFDQSRGEFG-JYBHEXRBSA-N
> <FORMULA>
C67H110O33
> <MOLECULAR_WEIGHT>
1443.584
> <EXACT_MASS>
1442.692936002
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
150.47192517948645
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,5S,6S,9S,10S,13S,16S,18S)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-8-one
> <ALOGPS_LOGP>
0.41
> <JCHEM_LOGP>
-3.086463206000004
> <ALOGPS_LOGS>
-2.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.991439270017214
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.607257536825587
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454524894937
> <JCHEM_POLAR_SURFACE_AREA>
499.43000000000023
> <JCHEM_REFRACTIVITY>
333.2495999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,9S,10S,13S,16S,18S)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-8-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0081945 (Arguside C)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 2.143 -0.084 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.070 1.146 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.469 2.563 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.940 2.751 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.013 1.521 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.615 0.104 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.312 -1.126 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.443 2.023 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.416 3.563 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.057 4.013 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.370 0.793 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.486 -0.469 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.014 -0.018 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 1.216 -0.945 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.698 1.572 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.724 0.061 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.036 0.868 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.391 0.135 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.702 0.942 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.057 0.210 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.659 2.482 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.734 4.071 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.396 3.793 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.924 3.605 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.526 2.188 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.599 0.958 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.200 -0.460 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.729 -0.648 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.656 0.582 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.054 2.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.450 2.651 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.295 3.521 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 9.184 0.394 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 9.786 -1.023 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 8.859 -2.253 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 9.461 -3.671 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.989 -3.859 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.916 -2.629 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.314 -1.211 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 12.241 0.019 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 13.770 -0.169 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.697 1.061 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.225 0.873 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.827 -0.545 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.900 -1.775 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 14.371 -1.587 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 16.502 -3.192 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 18.030 -3.380 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 18.355 -0.733 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 19.282 0.497 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 18.681 1.915 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 19.608 3.145 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 21.136 2.957 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 21.738 1.539 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 20.811 0.309 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 21.412 -1.108 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 23.266 1.351 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 24.193 2.581 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 23.592 3.999 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 24.518 5.229 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 26.047 5.041 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 26.649 3.623 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 25.722 2.393 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 26.323 0.976 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 28.177 3.435 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 29.104 4.665 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 26.974 6.271 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 23.917 6.646 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 24.844 7.876 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 22.063 4.187 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 19.006 4.562 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 19.933 5.792 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 17.152 2.103 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 14.095 2.478 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 13.445 -2.817 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 11.591 -5.276 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 10.664 -6.506 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 11.265 -7.924 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 10.339 -9.153 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.810 -8.966 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.208 -7.548 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 9.135 -6.318 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 6.680 -7.360 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 6.078 -5.943 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 7.883 -10.195 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 10.940 -10.571 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 10.013 -11.801 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.615 -13.219 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 9.688 -14.448 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.159 -14.261 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 7.558 -12.843 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 8.485 -11.613 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 6.029 -12.655 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 5.428 -11.237 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 7.232 -15.490 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 10.289 -15.866 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 9.363 -17.096 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 12.143 -13.406 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 12.794 -8.111 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 3.672 -0.272 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 26 CONECT 3 2 4 23 CONECT 4 3 5 10 22 CONECT 5 4 6 8 13 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 5 9 11 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 15 16 CONECT 12 11 13 CONECT 13 12 5 14 CONECT 14 13 CONECT 15 11 CONECT 16 11 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 4 CONECT 23 3 24 CONECT 24 23 25 CONECT 25 24 26 30 CONECT 26 25 2 27 100 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 33 CONECT 30 29 25 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 29 34 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 76 CONECT 38 37 39 75 CONECT 39 38 34 40 CONECT 40 39 41 CONECT 41 40 42 46 CONECT 42 41 43 74 CONECT 43 42 44 73 CONECT 44 43 45 49 CONECT 45 44 46 47 CONECT 46 45 41 CONECT 47 45 48 CONECT 48 47 CONECT 49 44 50 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 51 53 71 CONECT 53 52 54 70 CONECT 54 53 55 57 CONECT 55 54 50 56 CONECT 56 55 CONECT 57 54 58 CONECT 58 57 59 63 CONECT 59 58 60 CONECT 60 59 61 68 CONECT 61 60 62 67 CONECT 62 61 63 65 CONECT 63 62 58 64 CONECT 64 63 CONECT 65 62 66 CONECT 66 65 CONECT 67 61 CONECT 68 60 69 CONECT 69 68 CONECT 70 53 CONECT 71 52 72 CONECT 72 71 CONECT 73 43 CONECT 74 42 CONECT 75 38 CONECT 76 37 77 CONECT 77 76 78 82 CONECT 78 77 79 99 CONECT 79 78 80 86 CONECT 80 79 81 85 CONECT 81 80 82 83 CONECT 82 81 77 CONECT 83 81 84 CONECT 84 83 CONECT 85 80 CONECT 86 79 87 CONECT 87 86 88 92 CONECT 88 87 89 98 CONECT 89 88 90 96 CONECT 90 89 91 95 CONECT 91 90 92 93 CONECT 92 91 87 CONECT 93 91 94 CONECT 94 93 CONECT 95 90 CONECT 96 89 97 CONECT 97 96 CONECT 98 88 CONECT 99 78 CONECT 100 26 MASTER 0 0 0 0 0 0 0 0 100 0 220 0 END SMILES for NP0081945 (Arguside C)CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5=C[C@H](O)[C@]57[C@H](CC[C@@]65C)[C@](C)(CCCC(C)C)OC7=O)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O INCHI for NP0081945 (Arguside C)InChI=1S/C67H110O33/c1-26(2)11-10-16-66(7)36-14-18-65(6)27-12-13-35-63(3,4)38(15-17-64(35,5)28(27)19-37(73)67(36,65)62(85)100-66)95-61-55(43(78)34(25-88-61)94-57-48(83)53(41(76)31(22-70)89-57)97-58-46(81)51(86-8)39(74)29(20-68)90-58)99-56-45(80)44(79)50(33(24-72)93-56)96-60-49(84)54(42(77)32(23-71)92-60)98-59-47(82)52(87-9)40(75)30(21-69)91-59/h19,26-27,29-61,68-84H,10-18,20-25H2,1-9H3/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,64-,65+,66+,67+/m1/s1 3D Structure for NP0081945 (Arguside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H110O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1443.5840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1442.69294 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,5S,6S,9S,10S,13S,16S,18S)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,5S,6S,9S,10S,13S,16S,18S)-16-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5=C[C@H](O)[C@]57[C@H](CC[C@@]65C)[C@](C)(CCCC(C)C)OC7=O)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H110O33/c1-26(2)11-10-16-66(7)36-14-18-65(6)27-12-13-35-63(3,4)38(15-17-64(35,5)28(27)19-37(73)67(36,65)62(85)100-66)95-61-55(43(78)34(25-88-61)94-57-48(83)53(41(76)31(22-70)89-57)97-58-46(81)51(86-8)39(74)29(20-68)90-58)99-56-45(80)44(79)50(33(24-72)93-56)96-60-49(84)54(42(77)32(23-71)92-60)98-59-47(82)52(87-9)40(75)30(21-69)91-59/h19,26-27,29-61,68-84H,10-18,20-25H2,1-9H3/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,64-,65+,66+,67+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QWPAJFDQSRGEFG-JYBHEXRBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163105757 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||