Showing NP-Card for 6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin (NP0014817)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:52:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014817 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin is found in Anabaena sp. XSPORK2A. Based on a literature review very few articles have been published on [(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-10,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-15,25-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]Dotetracontan-5-yl]methyl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin)
Mrv1652307042107083D
146152 0 0 0 0 999 V2000
9.0600 -2.4728 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -2.2908 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2021 -2.5352 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -1.8543 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.6754 0.6918 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2030 -1.1882 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2799 -0.0156 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 0.4999 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4032 1.2521 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 2.6063 0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5067 3.2569 1.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7397 3.9241 2.1789 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4949 4.2223 3.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 4.0674 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 4.5447 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8936 3.7189 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 4.3842 -0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2031 4.8203 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5476 6.2981 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3581 6.5574 -0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 7.8582 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 8.2236 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 8.7922 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 4.0224 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.4559 -0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1103 2.0935 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 1.8981 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0584 0.8020 1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2442 0.5515 2.4807 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7578 1.7234 3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 1.5693 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4739 2.7299 4.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 0.4145 4.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -0.3756 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -0.6789 -0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2767 -2.0744 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -2.7753 0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9329 -3.8694 -0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5419 -3.2627 -2.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4330 -4.2483 -3.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -5.0214 -3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 -6.0767 -4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -4.8697 -3.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 -4.8172 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -4.3227 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1699 -5.2003 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -4.5293 0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1299 -5.5527 0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7958 -6.1865 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7277 -7.2003 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -5.0131 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -3.8662 1.2358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3384 -2.7201 0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -2.2932 -0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9339 -1.7834 -1.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9863 -1.4703 -2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -0.5288 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1318 -0.8145 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -3.9314 2.5188 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0006 -5.1506 3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -3.8358 2.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0008 -2.4773 2.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 -4.1362 1.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 -5.3350 2.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 -3.4869 1.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7504 -2.6257 2.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 -0.0187 -0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3273 -0.1352 -2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3809 1.4431 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5968 1.7938 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 3.5176 -1.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5928 2.3581 -2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 3.4985 -1.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1942 3.8199 -2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 4.7067 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3934 5.2681 -1.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 3.3249 -0.9762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4765 3.4983 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 -2.5743 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6155 -1.5322 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -3.2898 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2059 -0.8930 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6767 -2.5900 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 -1.0821 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 1.1925 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 2.5158 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 2.4111 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 3.2298 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 4.8962 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 4.7664 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 5.5717 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 5.3206 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 4.7833 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 6.8336 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 6.6894 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 9.0997 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 8.5153 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 7.3395 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 3.9070 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 2.8158 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 1.1774 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8896 -0.0942 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0693 0.0216 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8502 3.0415 5.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 3.5170 3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4657 2.4641 4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.5042 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -2.0688 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 -4.3627 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 -2.7061 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -2.5068 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -5.8631 -5.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -7.0884 -4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -6.1420 -5.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -3.3823 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -3.8017 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -6.3848 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -5.4416 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -6.6004 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -7.9763 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 -3.8906 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -3.1662 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -2.5341 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -1.3309 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 -0.1471 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -0.3825 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -3.0719 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -5.2588 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -4.2883 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -1.9414 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -3.4372 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -5.9813 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -4.2992 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 -2.5395 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.5964 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 0.6044 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 2.0877 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5268 2.7555 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 4.3579 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 2.1762 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 2.4245 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 3.3377 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 5.3291 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 5.6932 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 2.8155 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 3.2586 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
25 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
28 34 1 0 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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
38 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 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
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
52 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
35 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
25 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
15 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
54 6 1 0 0 0 0
57 8 1 0 0 0 0
77 10 1 0 0 0 0
73 17 1 0 0 0 0
69 27 1 0 0 0 0
65 37 1 0 0 0 0
61 47 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 1 0 0 0
8 85 1 6 0 0 0
10 86 1 6 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 1 0 0 0
17 92 1 6 0 0 0
18 93 1 1 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
22 96 1 0 0 0 0
22 97 1 0 0 0 0
22 98 1 0 0 0 0
25 99 1 6 0 0 0
27100 1 1 0 0 0
28101 1 1 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
32104 1 0 0 0 0
32105 1 0 0 0 0
32106 1 0 0 0 0
35107 1 6 0 0 0
37108 1 1 0 0 0
38109 1 6 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
42112 1 0 0 0 0
42113 1 0 0 0 0
42114 1 0 0 0 0
45115 1 6 0 0 0
47116 1 6 0 0 0
48117 1 1 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
50120 1 0 0 0 0
52121 1 1 0 0 0
54122 1 6 0 0 0
55123 1 6 0 0 0
56124 1 0 0 0 0
57125 1 6 0 0 0
58126 1 0 0 0 0
59127 1 1 0 0 0
60128 1 0 0 0 0
61129 1 1 0 0 0
62130 1 0 0 0 0
63131 1 1 0 0 0
64132 1 0 0 0 0
65133 1 6 0 0 0
66134 1 0 0 0 0
67135 1 1 0 0 0
68136 1 0 0 0 0
69137 1 6 0 0 0
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71139 1 6 0 0 0
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73141 1 1 0 0 0
74142 1 0 0 0 0
75143 1 1 0 0 0
76144 1 0 0 0 0
77145 1 6 0 0 0
78146 1 0 0 0 0
M END
3D MOL for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin)
RDKit 3D
146152 0 0 0 0 0 0 0 0999 V2000
9.0600 -2.4728 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -2.2908 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2021 -2.5352 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -1.8543 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.6754 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 -1.1882 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2799 -0.0156 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 0.4999 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4032 1.2521 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 2.6063 0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5067 3.2569 1.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7397 3.9241 2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 4.2223 3.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 4.0674 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 4.5447 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8936 3.7189 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 4.3842 -0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2031 4.8203 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5476 6.2981 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 6.5574 -0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 7.8582 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 8.2236 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 8.7922 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 4.0224 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.4559 -0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1103 2.0935 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 1.8981 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0584 0.8020 1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2442 0.5515 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 1.7234 3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 1.5693 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4739 2.7299 4.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 0.4145 4.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -0.3756 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -0.6789 -0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2767 -2.0744 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -2.7753 0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9329 -3.8694 -0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5419 -3.2627 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -4.2483 -3.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -5.0214 -3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 -6.0767 -4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -4.8697 -3.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 -4.8172 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -4.3227 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1699 -5.2003 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -4.5293 0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1299 -5.5527 0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7958 -6.1865 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -7.2003 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -5.0131 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -3.8662 1.2358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3384 -2.7201 0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -2.2932 -0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9339 -1.7834 -1.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9863 -1.4703 -2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -0.5288 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1318 -0.8145 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -3.9314 2.5188 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0006 -5.1506 3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -3.8358 2.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0008 -2.4773 2.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 -4.1362 1.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 -5.3350 2.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 -3.4869 1.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7504 -2.6257 2.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 -0.0187 -0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3273 -0.1352 -2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3809 1.4431 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5968 1.7938 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 3.5176 -1.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5928 2.3581 -2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 3.4985 -1.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1942 3.8199 -2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 4.7067 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3934 5.2681 -1.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 3.3249 -0.9762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4765 3.4983 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 -2.5743 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6155 -1.5322 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -3.2898 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2059 -0.8930 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6767 -2.5900 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 -1.0821 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 1.1925 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 2.5158 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 2.4111 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 3.2298 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 4.8962 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 4.7664 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 5.5717 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 5.3206 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 4.7833 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 6.8336 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 6.6894 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 9.0997 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2110 7.3395 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 3.9070 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 2.8158 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 1.1774 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8896 -0.0942 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0693 0.0216 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8502 3.0415 5.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 3.5170 3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4657 2.4641 4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.5042 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -2.0688 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 -4.3627 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 -2.7061 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -2.5068 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -5.8631 -5.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -7.0884 -4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -6.1420 -5.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -3.3823 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -3.8017 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -6.3848 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -5.4416 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -6.6004 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -7.9763 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 -3.8906 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -3.1662 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -2.5341 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -1.3309 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 -0.1471 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -0.3825 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -3.0719 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -5.2588 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -4.2883 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -1.9414 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -3.4372 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -5.9813 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -4.2992 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 -2.5395 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.5964 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5268 2.7555 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4436 2.4245 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 3.3377 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 5.3291 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 5.6932 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 2.8155 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 3.2586 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
18 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
28 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
38 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
52 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
45 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
35 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
25 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
15 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
54 6 1 0
57 8 1 0
77 10 1 0
73 17 1 0
69 27 1 0
65 37 1 0
61 47 1 0
1 79 1 0
1 80 1 0
1 81 1 0
5 82 1 0
5 83 1 0
6 84 1 1
8 85 1 6
10 86 1 6
11 87 1 1
12 88 1 0
12 89 1 0
13 90 1 0
15 91 1 1
17 92 1 6
18 93 1 1
19 94 1 0
19 95 1 0
22 96 1 0
22 97 1 0
22 98 1 0
25 99 1 6
27100 1 1
28101 1 1
29102 1 0
29103 1 0
32104 1 0
32105 1 0
32106 1 0
35107 1 6
37108 1 1
38109 1 6
39110 1 0
39111 1 0
42112 1 0
42113 1 0
42114 1 0
45115 1 6
47116 1 6
48117 1 1
49118 1 0
49119 1 0
50120 1 0
52121 1 1
54122 1 6
55123 1 6
56124 1 0
57125 1 6
58126 1 0
59127 1 1
60128 1 0
61129 1 1
62130 1 0
63131 1 1
64132 1 0
65133 1 6
66134 1 0
67135 1 1
68136 1 0
69137 1 6
70138 1 0
71139 1 6
72140 1 0
73141 1 1
74142 1 0
75143 1 1
76144 1 0
77145 1 6
78146 1 0
M END
3D SDF for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin)
Mrv1652307042107083D
146152 0 0 0 0 999 V2000
9.0600 -2.4728 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -2.2908 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2021 -2.5352 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -1.8543 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.6754 0.6918 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2030 -1.1882 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2799 -0.0156 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 0.4999 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4032 1.2521 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 2.6063 0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5067 3.2569 1.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7397 3.9241 2.1789 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4949 4.2223 3.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 4.0674 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 4.5447 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8936 3.7189 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 4.3842 -0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2031 4.8203 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5476 6.2981 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3581 6.5574 -0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 7.8582 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 8.2236 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 8.7922 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 4.0224 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.4559 -0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1103 2.0935 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 1.8981 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0584 0.8020 1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2442 0.5515 2.4807 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7578 1.7234 3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 1.5693 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4739 2.7299 4.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 0.4145 4.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -0.3756 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -0.6789 -0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2767 -2.0744 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -2.7753 0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9329 -3.8694 -0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5419 -3.2627 -2.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4330 -4.2483 -3.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -5.0214 -3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 -6.0767 -4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -4.8697 -3.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 -4.8172 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -4.3227 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1699 -5.2003 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -4.5293 0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1299 -5.5527 0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7958 -6.1865 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7277 -7.2003 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -5.0131 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -3.8662 1.2358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3384 -2.7201 0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -2.2932 -0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9339 -1.7834 -1.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9863 -1.4703 -2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -0.5288 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1318 -0.8145 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -3.9314 2.5188 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0006 -5.1506 3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -3.8358 2.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0008 -2.4773 2.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 -4.1362 1.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 -5.3350 2.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 -3.4869 1.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7504 -2.6257 2.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 -0.0187 -0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3273 -0.1352 -2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3809 1.4431 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5968 1.7938 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 3.5176 -1.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5928 2.3581 -2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 3.4985 -1.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1942 3.8199 -2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 4.7067 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3934 5.2681 -1.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 3.3249 -0.9762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4765 3.4983 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 -2.5743 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6155 -1.5322 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -3.2898 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2059 -0.8930 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6767 -2.5900 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 -1.0821 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 1.1925 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 2.5158 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 2.4111 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 3.2298 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 4.8962 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 4.7664 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 5.5717 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 5.3206 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 4.7833 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 6.8336 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 6.6894 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 9.0997 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 8.5153 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 7.3395 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 3.9070 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 2.8158 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 1.1774 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8896 -0.0942 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0693 0.0216 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8502 3.0415 5.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 3.5170 3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4657 2.4641 4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.5042 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -2.0688 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 -4.3627 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 -2.7061 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -2.5068 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -5.8631 -5.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -7.0884 -4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -6.1420 -5.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -3.3823 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -3.8017 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -6.3848 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -5.4416 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -6.6004 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -7.9763 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 -3.8906 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -3.1662 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -2.5341 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -1.3309 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 -0.1471 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -0.3825 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -3.0719 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -5.2588 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -4.2883 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -1.9414 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -3.4372 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -5.9813 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -4.2992 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 -2.5395 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.5964 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2952 2.0877 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5268 2.7555 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 4.3579 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 2.1762 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 2.4245 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 3.3377 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 5.3291 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 5.6932 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 2.8155 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 3.2586 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
25 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
28 34 1 0 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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
38 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 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
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
52 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
35 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
25 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
15 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
54 6 1 0 0 0 0
57 8 1 0 0 0 0
77 10 1 0 0 0 0
73 17 1 0 0 0 0
69 27 1 0 0 0 0
65 37 1 0 0 0 0
61 47 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 1 0 0 0
8 85 1 6 0 0 0
10 86 1 6 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 1 0 0 0
17 92 1 6 0 0 0
18 93 1 1 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
22 96 1 0 0 0 0
22 97 1 0 0 0 0
22 98 1 0 0 0 0
25 99 1 6 0 0 0
27100 1 1 0 0 0
28101 1 1 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
32104 1 0 0 0 0
32105 1 0 0 0 0
32106 1 0 0 0 0
35107 1 6 0 0 0
37108 1 1 0 0 0
38109 1 6 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
42112 1 0 0 0 0
42113 1 0 0 0 0
42114 1 0 0 0 0
45115 1 6 0 0 0
47116 1 6 0 0 0
48117 1 1 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
50120 1 0 0 0 0
52121 1 1 0 0 0
54122 1 6 0 0 0
55123 1 6 0 0 0
56124 1 0 0 0 0
57125 1 6 0 0 0
58126 1 0 0 0 0
59127 1 1 0 0 0
60128 1 0 0 0 0
61129 1 1 0 0 0
62130 1 0 0 0 0
63131 1 1 0 0 0
64132 1 0 0 0 0
65133 1 6 0 0 0
66134 1 0 0 0 0
67135 1 1 0 0 0
68136 1 0 0 0 0
69137 1 6 0 0 0
70138 1 0 0 0 0
71139 1 6 0 0 0
72140 1 0 0 0 0
73141 1 1 0 0 0
74142 1 0 0 0 0
75143 1 1 0 0 0
76144 1 0 0 0 0
77145 1 6 0 0 0
78146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014817
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H68O34/c1-11(47)63-7-17-35-23(53)29(59)41(69-17)73-33-15(5-45)68-40(28(58)22(33)52)76-36-18(8-64-12(2)48)71-43(31(61)25(36)55)78-38-20(10-66-14(4)50)72-44(32(62)26(38)56)77-37-19(9-65-13(3)49)70-42(30(60)24(37)54)74-34-16(6-46)67-39(75-35)27(57)21(34)51/h15-46,51-62H,5-10H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,43-,44+/m1/s1
> <INCHI_KEY>
LTWPNGUXWAVWAG-PPLKITMRSA-N
> <FORMULA>
C44H68O34
> <MOLECULAR_WEIGHT>
1140.994
> <EXACT_MASS>
1140.35919927
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
106.86609634292978
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,25-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,30-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
> <ALOGPS_LOGP>
-1.36
> <JCHEM_LOGP>
-8.860512232666666
> <ALOGPS_LOGS>
-0.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.939017109161306
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559618126013644
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685506856543663
> <JCHEM_POLAR_SURFACE_AREA>
499.1800000000002
> <JCHEM_REFRACTIVITY>
231.0858000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,25-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,30-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin)
RDKit 3D
146152 0 0 0 0 0 0 0 0999 V2000
9.0600 -2.4728 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 -2.2908 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2021 -2.5352 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -1.8543 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.6754 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 -1.1882 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2799 -0.0156 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 0.4999 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4032 1.2521 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 2.6063 0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5067 3.2569 1.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7397 3.9241 2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 4.2223 3.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 4.0674 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 4.5447 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8936 3.7189 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 4.3842 -0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2031 4.8203 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5476 6.2981 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 6.5574 -0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 7.8582 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 8.2236 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 8.7922 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 4.0224 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.4559 -0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1103 2.0935 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 1.8981 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0584 0.8020 1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2442 0.5515 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 1.7234 3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 1.5693 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4739 2.7299 4.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 0.4145 4.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -0.3756 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -0.6789 -0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2767 -2.0744 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -2.7753 0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9329 -3.8694 -0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5419 -3.2627 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -4.2483 -3.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -5.0214 -3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 -6.0767 -4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -4.8697 -3.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 -4.8172 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -4.3227 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1699 -5.2003 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -4.5293 0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1299 -5.5527 0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7958 -6.1865 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -7.2003 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -5.0131 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -3.8662 1.2358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3384 -2.7201 0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -2.2932 -0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9339 -1.7834 -1.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9863 -1.4703 -2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -0.5288 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1318 -0.8145 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -3.9314 2.5188 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0006 -5.1506 3.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -3.8358 2.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0008 -2.4773 2.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 -4.1362 1.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2011 -5.3350 2.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 -3.4869 1.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7504 -2.6257 2.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 -0.0187 -0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3273 -0.1352 -2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3809 1.4431 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5968 1.7938 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 3.5176 -1.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5928 2.3581 -2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 3.4985 -1.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1942 3.8199 -2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 4.7067 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3934 5.2681 -1.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 3.3249 -0.9762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4765 3.4983 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 -2.5743 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6155 -1.5322 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -3.2898 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2059 -0.8930 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6767 -2.5900 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 -1.0821 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 1.1925 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 2.5158 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 2.4111 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 3.2298 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 4.8962 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 4.7664 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 5.5717 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 5.3206 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 4.7833 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 6.8336 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 6.6894 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 9.0997 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 8.5153 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 7.3395 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 3.9070 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 2.8158 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 1.1774 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8896 -0.0942 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0693 0.0216 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8502 3.0415 5.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 3.5170 3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4657 2.4641 4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.5042 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -2.0688 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 -4.3627 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 -2.7061 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -2.5068 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -5.8631 -5.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -7.0884 -4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -6.1420 -5.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -3.3823 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -3.8017 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -6.3848 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -5.4416 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -6.6004 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -7.9763 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 -3.8906 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 -3.1662 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -2.5341 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -1.3309 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 -0.1471 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -0.3825 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -3.0719 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -5.2588 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -4.2883 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -1.9414 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -3.4372 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -5.9813 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -4.2992 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 -2.5395 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.5964 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 0.6044 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 2.0877 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5268 2.7555 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 4.3579 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 2.1762 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 2.4245 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 3.3377 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 5.3291 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 5.6932 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 2.8155 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 3.2586 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
18 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
28 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
38 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
52 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
45 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
35 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
25 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
15 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
54 6 1 0
57 8 1 0
77 10 1 0
73 17 1 0
69 27 1 0
65 37 1 0
61 47 1 0
1 79 1 0
1 80 1 0
1 81 1 0
5 82 1 0
5 83 1 0
6 84 1 1
8 85 1 6
10 86 1 6
11 87 1 1
12 88 1 0
12 89 1 0
13 90 1 0
15 91 1 1
17 92 1 6
18 93 1 1
19 94 1 0
19 95 1 0
22 96 1 0
22 97 1 0
22 98 1 0
25 99 1 6
27100 1 1
28101 1 1
29102 1 0
29103 1 0
32104 1 0
32105 1 0
32106 1 0
35107 1 6
37108 1 1
38109 1 6
39110 1 0
39111 1 0
42112 1 0
42113 1 0
42114 1 0
45115 1 6
47116 1 6
48117 1 1
49118 1 0
49119 1 0
50120 1 0
52121 1 1
54122 1 6
55123 1 6
56124 1 0
57125 1 6
58126 1 0
59127 1 1
60128 1 0
61129 1 1
62130 1 0
63131 1 1
64132 1 0
65133 1 6
66134 1 0
67135 1 1
68136 1 0
69137 1 6
70138 1 0
71139 1 6
72140 1 0
73141 1 1
74142 1 0
75143 1 1
76144 1 0
77145 1 6
78146 1 0
M END
PDB for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 9.060 -2.473 -2.171 0.00 0.00 C+0 HETATM 2 C UNK 0 8.496 -2.291 -0.809 0.00 0.00 C+0 HETATM 3 O UNK 0 9.202 -2.535 0.203 0.00 0.00 O+0 HETATM 4 O UNK 0 7.197 -1.854 -0.590 0.00 0.00 O+0 HETATM 5 C UNK 0 6.644 -1.675 0.692 0.00 0.00 C+0 HETATM 6 C UNK 0 5.203 -1.188 0.482 0.00 0.00 C+0 HETATM 7 O UNK 0 5.280 -0.016 -0.213 0.00 0.00 O+0 HETATM 8 C UNK 0 4.104 0.500 -0.670 0.00 0.00 C+0 HETATM 9 O UNK 0 3.403 1.252 0.242 0.00 0.00 O+0 HETATM 10 C UNK 0 3.822 2.606 0.258 0.00 0.00 C+0 HETATM 11 C UNK 0 3.507 3.257 1.556 0.00 0.00 C+0 HETATM 12 C UNK 0 4.740 3.924 2.179 0.00 0.00 C+0 HETATM 13 O UNK 0 4.495 4.222 3.531 0.00 0.00 O+0 HETATM 14 O UNK 0 2.423 4.067 1.621 0.00 0.00 O+0 HETATM 15 C UNK 0 1.899 4.545 0.468 0.00 0.00 C+0 HETATM 16 O UNK 0 0.894 3.719 0.034 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.192 4.384 -0.531 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.203 4.820 0.492 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.548 6.298 0.347 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.358 6.557 -0.752 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.759 7.858 -1.019 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.624 8.224 -2.171 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.384 8.792 -0.263 0.00 0.00 O+0 HETATM 24 O UNK 0 -2.280 4.022 0.644 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.887 3.456 -0.409 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.110 2.094 -0.096 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.280 1.898 0.593 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.058 0.802 1.605 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.244 0.552 2.481 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.758 1.723 3.081 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.862 1.569 3.910 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.474 2.730 4.584 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.362 0.415 4.099 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.631 -0.376 1.070 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.049 -0.679 -0.181 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.277 -2.074 -0.233 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.144 -2.775 0.168 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.933 -3.869 -0.893 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.542 -3.263 -2.194 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.433 -4.248 -3.181 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.483 -5.021 -3.584 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.356 -6.077 -4.638 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.623 -4.870 -3.071 0.00 0.00 O+0 HETATM 44 O UNK 0 -2.022 -4.817 -0.435 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.222 -4.323 0.569 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.170 -5.200 0.836 0.00 0.00 O+0 HETATM 47 C UNK 0 1.062 -4.529 0.855 0.00 0.00 C+0 HETATM 48 C UNK 0 2.130 -5.553 0.557 0.00 0.00 C+0 HETATM 49 C UNK 0 1.796 -6.186 -0.778 0.00 0.00 C+0 HETATM 50 O UNK 0 2.728 -7.200 -1.087 0.00 0.00 O+0 HETATM 51 O UNK 0 3.389 -5.013 0.470 0.00 0.00 O+0 HETATM 52 C UNK 0 3.566 -3.866 1.236 0.00 0.00 C+0 HETATM 53 O UNK 0 3.338 -2.720 0.515 0.00 0.00 O+0 HETATM 54 C UNK 0 4.469 -2.293 -0.206 0.00 0.00 C+0 HETATM 55 C UNK 0 3.934 -1.783 -1.551 0.00 0.00 C+0 HETATM 56 O UNK 0 4.986 -1.470 -2.408 0.00 0.00 O+0 HETATM 57 C UNK 0 3.158 -0.529 -1.247 0.00 0.00 C+0 HETATM 58 O UNK 0 2.132 -0.815 -0.354 0.00 0.00 O+0 HETATM 59 C UNK 0 2.754 -3.931 2.519 0.00 0.00 C+0 HETATM 60 O UNK 0 3.001 -5.151 3.114 0.00 0.00 O+0 HETATM 61 C UNK 0 1.285 -3.836 2.173 0.00 0.00 C+0 HETATM 62 O UNK 0 1.001 -2.477 2.004 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.017 -4.136 1.844 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.201 -5.335 2.506 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.352 -3.487 1.482 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.750 -2.626 2.494 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.291 -0.019 -0.649 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.327 -0.135 -2.059 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.381 1.443 -0.335 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.597 1.794 0.253 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.228 3.518 -1.730 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.593 2.358 -2.457 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.744 3.498 -1.603 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.194 3.820 -2.851 0.00 0.00 O+0 HETATM 75 C UNK 0 2.941 4.707 -0.609 0.00 0.00 C+0 HETATM 76 O UNK 0 2.393 5.268 -1.756 0.00 0.00 O+0 HETATM 77 C UNK 0 3.425 3.325 -0.976 0.00 0.00 C+0 HETATM 78 O UNK 0 4.476 3.498 -1.881 0.00 0.00 O+0 HETATM 79 H UNK 0 8.275 -2.574 -2.940 0.00 0.00 H+0 HETATM 80 H UNK 0 9.616 -1.532 -2.433 0.00 0.00 H+0 HETATM 81 H UNK 0 9.803 -3.290 -2.225 0.00 0.00 H+0 HETATM 82 H UNK 0 7.206 -0.893 1.246 0.00 0.00 H+0 HETATM 83 H UNK 0 6.677 -2.590 1.307 0.00 0.00 H+0 HETATM 84 H UNK 0 4.782 -1.082 1.505 0.00 0.00 H+0 HETATM 85 H UNK 0 4.359 1.192 -1.526 0.00 0.00 H+0 HETATM 86 H UNK 0 4.951 2.516 0.221 0.00 0.00 H+0 HETATM 87 H UNK 0 3.284 2.411 2.283 0.00 0.00 H+0 HETATM 88 H UNK 0 5.601 3.230 2.178 0.00 0.00 H+0 HETATM 89 H UNK 0 4.976 4.896 1.702 0.00 0.00 H+0 HETATM 90 H UNK 0 3.663 4.766 3.601 0.00 0.00 H+0 HETATM 91 H UNK 0 1.453 5.572 0.618 0.00 0.00 H+0 HETATM 92 H UNK 0 0.168 5.321 -1.044 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.641 4.783 1.480 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.560 6.834 0.297 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.041 6.689 1.256 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.260 9.100 -1.965 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.997 8.515 -3.063 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.211 7.340 -2.530 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.917 3.907 -0.524 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.540 2.816 1.138 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.235 1.177 2.283 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.890 -0.094 3.330 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.069 0.022 2.013 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.850 3.042 5.447 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.621 3.517 3.838 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.466 2.464 4.999 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.199 -0.504 -0.893 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.318 -2.069 0.208 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.915 -4.363 -0.973 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.570 -2.706 -2.083 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.341 -2.507 -2.443 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.512 -5.863 -5.317 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.202 -7.088 -4.185 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.332 -6.142 -5.186 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.762 -3.382 0.223 0.00 0.00 H+0 HETATM 116 H UNK 0 1.055 -3.802 0.038 0.00 0.00 H+0 HETATM 117 H UNK 0 2.132 -6.385 1.301 0.00 0.00 H+0 HETATM 118 H UNK 0 1.874 -5.442 -1.608 0.00 0.00 H+0 HETATM 119 H UNK 0 0.773 -6.600 -0.791 0.00 0.00 H+0 HETATM 120 H UNK 0 2.452 -7.976 -0.524 0.00 0.00 H+0 HETATM 121 H UNK 0 4.644 -3.891 1.573 0.00 0.00 H+0 HETATM 122 H UNK 0 5.101 -3.166 -0.457 0.00 0.00 H+0 HETATM 123 H UNK 0 3.307 -2.534 -2.040 0.00 0.00 H+0 HETATM 124 H UNK 0 4.620 -1.331 -3.303 0.00 0.00 H+0 HETATM 125 H UNK 0 2.667 -0.147 -2.173 0.00 0.00 H+0 HETATM 126 H UNK 0 2.270 -0.383 0.525 0.00 0.00 H+0 HETATM 127 H UNK 0 3.071 -3.072 3.154 0.00 0.00 H+0 HETATM 128 H UNK 0 3.951 -5.259 3.367 0.00 0.00 H+0 HETATM 129 H UNK 0 0.721 -4.288 3.008 0.00 0.00 H+0 HETATM 130 H UNK 0 1.209 -1.941 2.801 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.518 -3.437 2.546 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.755 -5.981 2.001 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.076 -4.299 1.391 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.746 -2.539 2.551 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.192 -0.596 -0.303 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.773 0.604 -2.398 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.295 2.088 -1.253 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.527 2.756 0.502 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.547 4.358 -2.381 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.963 2.176 -3.186 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.444 2.425 -1.425 0.00 0.00 H+0 HETATM 142 H UNK 0 0.665 3.338 -3.004 0.00 0.00 H+0 HETATM 143 H UNK 0 3.788 5.329 -0.325 0.00 0.00 H+0 HETATM 144 H UNK 0 3.103 5.693 -2.305 0.00 0.00 H+0 HETATM 145 H UNK 0 2.549 2.816 -1.472 0.00 0.00 H+0 HETATM 146 H UNK 0 4.129 3.259 -2.777 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 82 83 CONECT 6 5 7 54 84 CONECT 7 6 8 CONECT 8 7 9 57 85 CONECT 9 8 10 CONECT 10 9 11 77 86 CONECT 11 10 12 14 87 CONECT 12 11 13 88 89 CONECT 13 12 90 CONECT 14 11 15 CONECT 15 14 16 75 91 CONECT 16 15 17 CONECT 17 16 18 73 92 CONECT 18 17 19 24 93 CONECT 19 18 20 94 95 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 96 97 98 CONECT 23 21 CONECT 24 18 25 CONECT 25 24 26 71 99 CONECT 26 25 27 CONECT 27 26 28 69 100 CONECT 28 27 29 34 101 CONECT 29 28 30 102 103 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 104 105 106 CONECT 33 31 CONECT 34 28 35 CONECT 35 34 36 67 107 CONECT 36 35 37 CONECT 37 36 38 65 108 CONECT 38 37 39 44 109 CONECT 39 38 40 110 111 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 112 113 114 CONECT 43 41 CONECT 44 38 45 CONECT 45 44 46 63 115 CONECT 46 45 47 CONECT 47 46 48 61 116 CONECT 48 47 49 51 117 CONECT 49 48 50 118 119 CONECT 50 49 120 CONECT 51 48 52 CONECT 52 51 53 59 121 CONECT 53 52 54 CONECT 54 53 55 6 122 CONECT 55 54 56 57 123 CONECT 56 55 124 CONECT 57 55 58 8 125 CONECT 58 57 126 CONECT 59 52 60 61 127 CONECT 60 59 128 CONECT 61 59 62 47 129 CONECT 62 61 130 CONECT 63 45 64 65 131 CONECT 64 63 132 CONECT 65 63 66 37 133 CONECT 66 65 134 CONECT 67 35 68 69 135 CONECT 68 67 136 CONECT 69 67 70 27 137 CONECT 70 69 138 CONECT 71 25 72 73 139 CONECT 72 71 140 CONECT 73 71 74 17 141 CONECT 74 73 142 CONECT 75 15 76 77 143 CONECT 76 75 144 CONECT 77 75 78 10 145 CONECT 78 77 146 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 8 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 15 CONECT 92 17 CONECT 93 18 CONECT 94 19 CONECT 95 19 CONECT 96 22 CONECT 97 22 CONECT 98 22 CONECT 99 25 CONECT 100 27 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 32 CONECT 105 32 CONECT 106 32 CONECT 107 35 CONECT 108 37 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 42 CONECT 113 42 CONECT 114 42 CONECT 115 45 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 52 CONECT 122 54 CONECT 123 55 CONECT 124 56 CONECT 125 57 CONECT 126 58 CONECT 127 59 CONECT 128 60 CONECT 129 61 CONECT 130 62 CONECT 131 63 CONECT 132 64 CONECT 133 65 CONECT 134 66 CONECT 135 67 CONECT 136 68 CONECT 137 69 CONECT 138 70 CONECT 139 71 CONECT 140 72 CONECT 141 73 CONECT 142 74 CONECT 143 75 CONECT 144 76 CONECT 145 77 CONECT 146 78 MASTER 0 0 0 0 0 0 0 0 146 0 304 0 END SMILES for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin)[H]OC([H])([H])[C@@]1([H])O[C@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H] INCHI for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin)InChI=1S/C44H68O34/c1-11(47)63-7-17-35-23(53)29(59)41(69-17)73-33-15(5-45)68-40(28(58)22(33)52)76-36-18(8-64-12(2)48)71-43(31(61)25(36)55)78-38-20(10-66-14(4)50)72-44(32(62)26(38)56)77-37-19(9-65-13(3)49)70-42(30(60)24(37)54)74-34-16(6-46)67-39(75-35)27(57)21(34)51/h15-46,51-62H,5-10H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,43-,44+/m1/s1 3D Structure for NP0014817 (6-O-tetraacetyl(A,B,C,E)-α-cyclodextrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C44H68O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1140.9940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1140.35920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,25-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,30-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,25-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,30-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC[C@H]1OC2O[C@@H]3[C@@H](CO)OC(O[C@@H]4[C@@H](COC(C)=O)OC(O[C@@H]5[C@@H](COC(C)=O)OC(O[C@@H]6[C@@H](COC(C)=O)OC(O[C@@H]7[C@@H](CO)OC(O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H68O34/c1-11(47)63-7-17-35-23(53)29(59)41(69-17)73-33-15(5-45)68-40(28(58)22(33)52)76-36-18(8-64-12(2)48)71-43(31(61)25(36)55)78-38-20(10-66-14(4)50)72-44(32(62)26(38)56)77-37-19(9-65-13(3)49)70-42(30(60)24(37)54)74-34-16(6-46)67-39(75-35)27(57)21(34)51/h15-46,51-62H,5-10H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39?,40?,41?,42?,43?,44?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LTWPNGUXWAVWAG-PPLKITMRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027390 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
