Showing NP-Card for 6-O-triacetyl(A,C,E)-α-cyclodextrin (NP0014822)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:53:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6-O-triacetyl(A,C,E)-α-cyclodextrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-O-triacetyl(A,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)-15,25-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(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 NP0014822 (6-O-triacetyl(A,C,E)-α-cyclodextrin)
Mrv1652307042107083D
141147 0 0 0 0 999 V2000
-9.2056 -3.8902 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 -3.2851 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7486 -2.0909 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6952 -3.9686 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -3.5011 1.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9149 -3.1082 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5950 -2.1222 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 -0.9215 -0.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3897 0.0443 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 1.2475 -0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3926 1.9792 1.1314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8238 0.9590 2.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7946 0.0205 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 2.8804 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 3.7666 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5558 4.1854 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 4.0846 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4509 5.1976 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0920 6.5306 -0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3644 7.5359 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 8.0392 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 9.1407 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 7.5826 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 5.1764 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 3.9562 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7440 4.0712 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 3.0236 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3315 2.3668 1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8973 2.6430 2.4165 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7753 2.0379 3.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 1.0159 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 0.8973 -0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3829 -0.3009 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -1.2796 -0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1342 -2.6023 -0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3094 -2.4326 0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3667 -1.6928 0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 -2.1069 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1841 -1.3006 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 -3.1768 -1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 -3.3648 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -3.6748 -0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8805 -3.3560 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -4.4863 1.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5171 -5.2323 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4631 -6.7217 0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.6927 -4.7627 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -4.0321 0.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7834 -4.1836 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1526 -2.3492 -1.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8498 -2.4399 -1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -0.8893 -1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3147 -0.2583 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -4.3514 1.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9532 -3.3993 2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -4.1812 2.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5895 -4.8711 3.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.9558 -1.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3026 -1.4751 -1.2270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1346 -0.8931 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3532 2.0369 -1.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6645 2.1956 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 3.3302 -1.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8540 3.6441 -2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 2.9491 0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0642 1.6882 0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2942 1.6464 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 3.4092 -1.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4078 4.5547 -1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 2.2883 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1907 1.7914 -2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1604 -4.9029 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9166 -3.2118 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 -4.3713 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 -2.6547 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 -4.0426 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8788 1.2014 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2842 2.4331 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 1.4575 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 0.4416 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 0.4388 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 4.7120 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 4.2371 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 4.9140 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 6.4780 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 6.8292 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 10.0993 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 9.0167 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 9.0852 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 3.7530 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 2.2950 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 2.6914 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 3.7388 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 2.2751 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 2.4137 4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 0.6721 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 -0.9367 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -3.1221 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 -1.9926 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7392 -3.4359 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.5218 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9441 -0.2179 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1434 -1.5687 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -4.7669 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 -5.1774 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -5.1687 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -6.9718 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -7.3118 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -7.9793 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 -2.9380 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -2.2442 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -2.7752 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 -2.7612 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 -0.5469 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3235 -0.2946 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -5.3311 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -3.7639 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -3.0911 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -4.4047 3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 -3.0022 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -4.4701 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -1.1016 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -1.0117 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.8291 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 1.3984 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 4.1656 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 2.8151 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 3.3391 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 1.3033 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 2.8320 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 0.9236 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 3.0500 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 4.9742 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5112 2.6132 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 1.8523 -2.0987 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
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9 10 1 0 0 0 0
10 11 1 0 0 0 0
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12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
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17 18 1 0 0 0 0
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35 41 1 0 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
46 47 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
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54 55 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 0 0 0 0
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58 59 1 0 0 0 0
42 60 1 0 0 0 0
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32 64 1 0 0 0 0
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25 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
15 72 1 0 0 0 0
72 73 1 0 0 0 0
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74 10 1 0 0 0 0
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66 27 1 0 0 0 0
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58 44 1 0 0 0 0
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11 84 1 1 0 0 0
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13 87 1 0 0 0 0
15 88 1 1 0 0 0
17 89 1 1 0 0 0
18 90 1 6 0 0 0
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22 93 1 0 0 0 0
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M END
3D MOL for NP0014822 (6-O-triacetyl(A,C,E)-α-cyclodextrin)
RDKit 3D
141147 0 0 0 0 0 0 0 0999 V2000
-9.2056 -3.8902 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 -3.2851 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7486 -2.0909 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6952 -3.9686 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -3.5011 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 -3.1082 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5950 -2.1222 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 -0.9215 -0.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3897 0.0443 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 1.2475 -0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3926 1.9792 1.1314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8238 0.9590 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 0.0205 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 2.8804 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 3.7666 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5558 4.1854 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 4.0846 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4509 5.1976 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0920 6.5306 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 7.5359 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 8.0392 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 9.1407 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 7.5826 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 5.1764 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 3.9562 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7440 4.0712 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 3.0236 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3315 2.3668 1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8973 2.6430 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 2.0379 3.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 1.0159 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 0.8973 -0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3829 -0.3009 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -1.2796 -0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1342 -2.6023 -0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3094 -2.4326 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3667 -1.6928 0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 -2.1069 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1841 -1.3006 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 -3.1768 -1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 -3.3648 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -3.6748 -0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8805 -3.3560 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -4.4863 1.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5171 -5.2323 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4631 -6.7217 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -7.1850 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -4.7627 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -4.0321 0.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7834 -4.1836 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 -2.9744 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1526 -2.3492 -1.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8498 -2.4399 -1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -0.8893 -1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3147 -0.2583 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -4.3514 1.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9532 -3.3993 2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -4.1812 2.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5895 -4.8711 3.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.9558 -1.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7033 -3.5630 -2.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 -1.4751 -1.2270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1346 -0.8931 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3532 2.0369 -1.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6645 2.1956 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 3.3302 -1.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8540 3.6441 -2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 2.9491 0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0642 1.6882 0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 2.8226 -0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2942 1.6464 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 3.4092 -1.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4078 4.5547 -1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 2.2883 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1907 1.7914 -2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1604 -4.9029 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5399 -4.0170 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9166 -3.2118 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 -4.3713 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 -2.6547 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 -4.0426 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -0.5287 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 1.2014 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2842 2.4331 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 1.4575 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 0.4416 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 0.4388 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 4.7120 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 4.2371 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 4.9140 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 6.4780 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 6.8292 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 10.0993 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 9.0167 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 9.0852 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 3.7530 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 2.2950 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 2.6914 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 3.7388 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 2.2751 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 2.4137 4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 0.6721 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 -0.9367 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -3.1221 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 -1.9926 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7392 -3.4359 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.5218 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9441 -0.2179 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1434 -1.5687 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -4.7669 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 -5.1774 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -5.1687 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -6.9718 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -7.3118 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -7.9793 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 -2.9380 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -2.2442 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -2.7752 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3235 -0.2946 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -5.3311 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -3.7639 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -3.0911 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -4.4047 3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 -3.0022 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -4.4701 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -1.1016 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -1.0117 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.8291 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 1.3984 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 4.1656 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 2.8151 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 3.3391 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 1.3033 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 2.8320 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 0.9236 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 3.0500 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 4.9742 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5112 2.6132 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 1.8523 -2.0987 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
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
35 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
49 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
32 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
25 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
15 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
51 6 1 0
54 8 1 0
74 10 1 0
70 17 1 0
66 27 1 0
62 34 1 0
58 44 1 0
1 76 1 0
1 77 1 0
1 78 1 0
5 79 1 0
5 80 1 0
6 81 1 6
8 82 1 6
10 83 1 6
11 84 1 1
12 85 1 0
12 86 1 0
13 87 1 0
15 88 1 1
17 89 1 1
18 90 1 6
19 91 1 0
19 92 1 0
22 93 1 0
22 94 1 0
22 95 1 0
25 96 1 6
27 97 1 6
28 98 1 1
29 99 1 0
29100 1 0
30101 1 0
32102 1 6
34103 1 1
35104 1 6
36105 1 0
36106 1 0
39107 1 0
39108 1 0
39109 1 0
42110 1 6
44111 1 1
45112 1 6
46113 1 0
46114 1 0
47115 1 0
49116 1 1
51117 1 1
52118 1 6
53119 1 0
54120 1 1
55121 1 0
56122 1 6
57123 1 0
58124 1 1
59125 1 0
60126 1 6
61127 1 0
62128 1 6
63129 1 0
64130 1 6
65131 1 0
66132 1 1
67133 1 0
68134 1 1
69135 1 0
70136 1 6
71137 1 0
72138 1 6
73139 1 0
74140 1 1
75141 1 0
M END
3D SDF for NP0014822 (6-O-triacetyl(A,C,E)-α-cyclodextrin)
Mrv1652307042107083D
141147 0 0 0 0 999 V2000
-9.2056 -3.8902 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 -3.2851 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7486 -2.0909 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6952 -3.9686 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -3.5011 1.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9149 -3.1082 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5950 -2.1222 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 -0.9215 -0.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3897 0.0443 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 1.2475 -0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3926 1.9792 1.1314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8238 0.9590 2.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7946 0.0205 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 2.8804 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 3.7666 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5558 4.1854 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 4.0846 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4509 5.1976 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0920 6.5306 -0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3644 7.5359 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 8.0392 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 9.1407 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 7.5826 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 5.1764 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 3.9562 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7440 4.0712 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 3.0236 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3315 2.3668 1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8973 2.6430 2.4165 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7753 2.0379 3.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 1.0159 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 0.8973 -0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3829 -0.3009 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -1.2796 -0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1342 -2.6023 -0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3094 -2.4326 0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3667 -1.6928 0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 -2.1069 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1841 -1.3006 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 -3.1768 -1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 -3.3648 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -3.6748 -0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8805 -3.3560 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -4.4863 1.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5171 -5.2323 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4631 -6.7217 0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7068 -7.1850 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -4.7627 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -4.0321 0.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7834 -4.1836 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 -2.9744 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1526 -2.3492 -1.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8498 -2.4399 -1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -0.8893 -1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3147 -0.2583 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -4.3514 1.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9532 -3.3993 2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -4.1812 2.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5895 -4.8711 3.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.9558 -1.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7033 -3.5630 -2.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 -1.4751 -1.2270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1346 -0.8931 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3532 2.0369 -1.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6645 2.1956 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 3.3302 -1.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8540 3.6441 -2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 2.9491 0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0642 1.6882 0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 2.8226 -0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2942 1.6464 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 3.4092 -1.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4078 4.5547 -1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 2.2883 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1907 1.7914 -2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1604 -4.9029 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5399 -4.0170 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9166 -3.2118 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 -4.3713 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 -2.6547 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 -4.0426 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -0.5287 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 1.2014 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2842 2.4331 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 1.4575 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 0.4416 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 0.4388 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 4.7120 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 4.2371 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 4.9140 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 6.4780 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 6.8292 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 10.0993 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 9.0167 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 9.0852 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 3.7530 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 2.2950 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 2.6914 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 3.7388 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 2.2751 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 2.4137 4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 0.6721 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 -0.9367 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -3.1221 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 -1.9926 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7392 -3.4359 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.5218 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9441 -0.2179 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1434 -1.5687 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -4.7669 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 -5.1774 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -5.1687 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -6.9718 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -7.3118 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -7.9793 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 -2.9380 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -2.2442 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -2.7752 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 -2.7612 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 -0.5469 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3235 -0.2946 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -5.3311 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -3.7639 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -3.0911 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -4.4047 3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 -3.0022 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -4.4701 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -1.1016 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -1.0117 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.8291 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 1.3984 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 4.1656 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 2.8151 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 3.3391 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 1.3033 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 2.8320 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 0.9236 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 3.0500 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 4.9742 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5112 2.6132 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 1.8523 -2.0987 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
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 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
38 40 2 0 0 0 0
35 41 1 0 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
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
32 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
25 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
15 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
51 6 1 0 0 0 0
54 8 1 0 0 0 0
74 10 1 0 0 0 0
70 17 1 0 0 0 0
66 27 1 0 0 0 0
62 34 1 0 0 0 0
58 44 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 6 0 0 0
8 82 1 6 0 0 0
10 83 1 6 0 0 0
11 84 1 1 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
13 87 1 0 0 0 0
15 88 1 1 0 0 0
17 89 1 1 0 0 0
18 90 1 6 0 0 0
19 91 1 0 0 0 0
19 92 1 0 0 0 0
22 93 1 0 0 0 0
22 94 1 0 0 0 0
22 95 1 0 0 0 0
25 96 1 6 0 0 0
27 97 1 6 0 0 0
28 98 1 1 0 0 0
29 99 1 0 0 0 0
29100 1 0 0 0 0
30101 1 0 0 0 0
32102 1 6 0 0 0
34103 1 1 0 0 0
35104 1 6 0 0 0
36105 1 0 0 0 0
36106 1 0 0 0 0
39107 1 0 0 0 0
39108 1 0 0 0 0
39109 1 0 0 0 0
42110 1 6 0 0 0
44111 1 1 0 0 0
45112 1 6 0 0 0
46113 1 0 0 0 0
46114 1 0 0 0 0
47115 1 0 0 0 0
49116 1 1 0 0 0
51117 1 1 0 0 0
52118 1 6 0 0 0
53119 1 0 0 0 0
54120 1 1 0 0 0
55121 1 0 0 0 0
56122 1 6 0 0 0
57123 1 0 0 0 0
58124 1 1 0 0 0
59125 1 0 0 0 0
60126 1 6 0 0 0
61127 1 0 0 0 0
62128 1 6 0 0 0
63129 1 0 0 0 0
64130 1 6 0 0 0
65131 1 0 0 0 0
66132 1 1 0 0 0
67133 1 0 0 0 0
68134 1 1 0 0 0
69135 1 0 0 0 0
70136 1 6 0 0 0
71137 1 0 0 0 0
72138 1 6 0 0 0
73139 1 0 0 0 0
74140 1 1 0 0 0
75141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014822
> <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])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@@]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/C42H66O33/c1-10(46)61-7-16-34-22(52)28(58)40(67-16)70-31-13(4-43)65-38(26(56)20(31)50)74-35-17(8-62-11(2)47)69-42(30(60)24(35)54)72-33-15(6-45)66-39(27(57)21(33)51)75-36-18(9-63-12(3)48)68-41(29(59)23(36)53)71-32-14(5-44)64-37(73-34)25(55)19(32)49/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,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+/m1/s1
> <INCHI_KEY>
ZWWTTYVCIMKBRR-YFUQKLGGSA-N
> <FORMULA>
C42H66O33
> <MOLECULAR_WEIGHT>
1098.957
> <EXACT_MASS>
1098.348634585
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
103.28493851462781
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,25-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(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>
-1.57
> <JCHEM_LOGP>
-9.301637643
> <ALOGPS_LOGS>
-0.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.939017319745394
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559618345733107
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855068565326716
> <JCHEM_POLAR_SURFACE_AREA>
493.1100000000001
> <JCHEM_REFRACTIVITY>
221.93430000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,25-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(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 NP0014822 (6-O-triacetyl(A,C,E)-α-cyclodextrin)
RDKit 3D
141147 0 0 0 0 0 0 0 0999 V2000
-9.2056 -3.8902 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 -3.2851 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7486 -2.0909 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6952 -3.9686 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -3.5011 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 -3.1082 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5950 -2.1222 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 -0.9215 -0.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3897 0.0443 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 1.2475 -0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3926 1.9792 1.1314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8238 0.9590 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 0.0205 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 2.8804 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 3.7666 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5558 4.1854 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 4.0846 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4509 5.1976 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0920 6.5306 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 7.5359 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 8.0392 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 9.1407 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 7.5826 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 5.1764 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 3.9562 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7440 4.0712 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 3.0236 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3315 2.3668 1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8973 2.6430 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 2.0379 3.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 1.0159 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 0.8973 -0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3829 -0.3009 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -1.2796 -0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1342 -2.6023 -0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3094 -2.4326 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3667 -1.6928 0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 -2.1069 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1841 -1.3006 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 -3.1768 -1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 -3.3648 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -3.6748 -0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8805 -3.3560 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -4.4863 1.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5171 -5.2323 -0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4631 -6.7217 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -7.1850 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -4.7627 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -4.0321 0.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7834 -4.1836 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 -2.9744 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1526 -2.3492 -1.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8498 -2.4399 -1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -0.8893 -1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3147 -0.2583 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -4.3514 1.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9532 -3.3993 2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -4.1812 2.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5895 -4.8711 3.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.9558 -1.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7033 -3.5630 -2.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 -1.4751 -1.2270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1346 -0.8931 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3532 2.0369 -1.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6645 2.1956 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 3.3302 -1.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8540 3.6441 -2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 2.9491 0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0642 1.6882 0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 2.8226 -0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2942 1.6464 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 3.4092 -1.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4078 4.5547 -1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 2.2883 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1907 1.7914 -2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1604 -4.9029 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5399 -4.0170 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9166 -3.2118 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 -4.3713 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 -2.6547 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 -4.0426 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -0.5287 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 1.2014 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2842 2.4331 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 1.4575 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 0.4416 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 0.4388 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 4.7120 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 4.2371 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 4.9140 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 6.4780 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 6.8292 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 10.0993 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 9.0167 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 9.0852 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 3.7530 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 2.2950 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 2.6914 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 3.7388 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 2.2751 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 2.4137 4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 0.6721 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 -0.9367 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -3.1221 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 -1.9926 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7392 -3.4359 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.5218 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9441 -0.2179 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1434 -1.5687 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -4.7669 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 -5.1774 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -5.1687 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -6.9718 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -7.3118 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -7.9793 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 -2.9380 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -2.2442 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -2.7752 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 -2.7612 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 -0.5469 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3235 -0.2946 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -5.3311 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -3.7639 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -3.0911 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -4.4047 3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 -3.0022 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -4.4701 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -1.1016 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -1.0117 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.8291 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 1.3984 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 4.1656 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 2.8151 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 3.3391 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 1.3033 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 2.8320 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 0.9236 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 3.0500 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 4.9742 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5112 2.6132 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 1.8523 -2.0987 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
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
35 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
49 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
32 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
25 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
15 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
51 6 1 0
54 8 1 0
74 10 1 0
70 17 1 0
66 27 1 0
62 34 1 0
58 44 1 0
1 76 1 0
1 77 1 0
1 78 1 0
5 79 1 0
5 80 1 0
6 81 1 6
8 82 1 6
10 83 1 6
11 84 1 1
12 85 1 0
12 86 1 0
13 87 1 0
15 88 1 1
17 89 1 1
18 90 1 6
19 91 1 0
19 92 1 0
22 93 1 0
22 94 1 0
22 95 1 0
25 96 1 6
27 97 1 6
28 98 1 1
29 99 1 0
29100 1 0
30101 1 0
32102 1 6
34103 1 1
35104 1 6
36105 1 0
36106 1 0
39107 1 0
39108 1 0
39109 1 0
42110 1 6
44111 1 1
45112 1 6
46113 1 0
46114 1 0
47115 1 0
49116 1 1
51117 1 1
52118 1 6
53119 1 0
54120 1 1
55121 1 0
56122 1 6
57123 1 0
58124 1 1
59125 1 0
60126 1 6
61127 1 0
62128 1 6
63129 1 0
64130 1 6
65131 1 0
66132 1 1
67133 1 0
68134 1 1
69135 1 0
70136 1 6
71137 1 0
72138 1 6
73139 1 0
74140 1 1
75141 1 0
M END
PDB for NP0014822 (6-O-triacetyl(A,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 -9.206 -3.890 1.200 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.834 -3.285 1.092 0.00 0.00 C+0 HETATM 3 O UNK 0 -7.749 -2.091 0.705 0.00 0.00 O+0 HETATM 4 O UNK 0 -6.695 -3.969 1.392 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.380 -3.501 1.320 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.915 -3.108 -0.061 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.595 -2.122 -0.674 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.034 -0.922 -0.923 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.390 0.044 0.051 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.790 1.248 -0.145 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.393 1.979 1.131 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.824 0.959 2.090 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.795 0.021 2.457 0.00 0.00 O+0 HETATM 14 O UNK 0 -3.426 2.880 0.795 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.722 3.767 -0.185 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.556 4.185 -0.867 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.409 4.085 -0.101 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.451 5.198 -0.575 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.092 6.531 -0.510 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.364 7.536 -1.136 0.00 0.00 O+0 HETATM 21 C UNK 0 0.861 8.039 -0.854 0.00 0.00 C+0 HETATM 22 C UNK 0 1.466 9.141 -1.687 0.00 0.00 C+0 HETATM 23 O UNK 0 1.506 7.583 0.118 0.00 0.00 O+0 HETATM 24 O UNK 0 0.762 5.176 0.035 0.00 0.00 O+0 HETATM 25 C UNK 0 1.436 3.956 -0.085 0.00 0.00 C+0 HETATM 26 O UNK 0 2.744 4.071 0.321 0.00 0.00 O+0 HETATM 27 C UNK 0 3.524 3.024 -0.053 0.00 0.00 C+0 HETATM 28 C UNK 0 4.332 2.367 1.021 0.00 0.00 C+0 HETATM 29 C UNK 0 3.897 2.643 2.417 0.00 0.00 C+0 HETATM 30 O UNK 0 4.775 2.038 3.346 0.00 0.00 O+0 HETATM 31 O UNK 0 4.376 1.016 0.679 0.00 0.00 O+0 HETATM 32 C UNK 0 4.636 0.897 -0.669 0.00 0.00 C+0 HETATM 33 O UNK 0 5.383 -0.301 -0.796 0.00 0.00 O+0 HETATM 34 C UNK 0 4.479 -1.280 -0.315 0.00 0.00 C+0 HETATM 35 C UNK 0 5.134 -2.602 -0.058 0.00 0.00 C+0 HETATM 36 C UNK 0 6.309 -2.433 0.878 0.00 0.00 C+0 HETATM 37 O UNK 0 7.367 -1.693 0.341 0.00 0.00 O+0 HETATM 38 C UNK 0 8.045 -2.107 -0.779 0.00 0.00 C+0 HETATM 39 C UNK 0 9.184 -1.301 -1.354 0.00 0.00 C+0 HETATM 40 O UNK 0 7.726 -3.177 -1.353 0.00 0.00 O+0 HETATM 41 O UNK 0 4.191 -3.365 0.674 0.00 0.00 O+0 HETATM 42 C UNK 0 3.064 -3.675 -0.058 0.00 0.00 C+0 HETATM 43 O UNK 0 1.881 -3.356 0.625 0.00 0.00 O+0 HETATM 44 C UNK 0 1.178 -4.486 1.039 0.00 0.00 C+0 HETATM 45 C UNK 0 0.517 -5.232 -0.071 0.00 0.00 C+0 HETATM 46 C UNK 0 0.463 -6.722 0.250 0.00 0.00 C+0 HETATM 47 O UNK 0 1.707 -7.185 0.675 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.693 -4.763 -0.487 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.428 -4.032 0.399 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.783 -4.184 0.038 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.404 -2.974 -0.121 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.153 -2.349 -1.502 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.850 -2.440 -1.899 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.587 -0.889 -1.285 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.315 -0.258 -2.499 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.209 -4.351 1.841 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.953 -3.399 2.580 0.00 0.00 O+0 HETATM 58 C UNK 0 0.248 -4.181 2.168 0.00 0.00 C+0 HETATM 59 O UNK 0 0.590 -4.871 3.346 0.00 0.00 O+0 HETATM 60 C UNK 0 2.992 -2.956 -1.384 0.00 0.00 C+0 HETATM 61 O UNK 0 3.703 -3.563 -2.397 0.00 0.00 O+0 HETATM 62 C UNK 0 3.303 -1.475 -1.227 0.00 0.00 C+0 HETATM 63 O UNK 0 2.135 -0.893 -0.676 0.00 0.00 O+0 HETATM 64 C UNK 0 5.353 2.037 -1.299 0.00 0.00 C+0 HETATM 65 O UNK 0 6.665 2.196 -0.930 0.00 0.00 O+0 HETATM 66 C UNK 0 4.536 3.330 -1.167 0.00 0.00 C+0 HETATM 67 O UNK 0 3.854 3.644 -2.316 0.00 0.00 O+0 HETATM 68 C UNK 0 0.596 2.949 0.600 0.00 0.00 C+0 HETATM 69 O UNK 0 1.064 1.688 0.756 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.652 2.823 -0.297 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.294 1.646 -0.116 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.722 3.409 -1.208 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.408 4.555 -1.614 0.00 0.00 O+0 HETATM 74 C UNK 0 -5.672 2.288 -0.852 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.191 1.791 -2.029 0.00 0.00 O+0 HETATM 76 H UNK 0 -9.160 -4.903 1.632 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.540 -4.017 0.134 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.917 -3.212 1.671 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.732 -4.371 1.649 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.229 -2.655 2.049 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.107 -4.043 -0.685 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.568 -0.529 -1.848 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.879 1.201 -0.782 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.284 2.433 1.615 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.521 1.458 3.055 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.934 0.442 1.724 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.499 0.439 3.014 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.077 4.712 0.325 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.598 4.237 0.981 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.267 4.914 -1.659 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.079 6.478 -1.058 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.296 6.829 0.548 0.00 0.00 H+0 HETATM 93 H UNK 0 1.198 10.099 -1.185 0.00 0.00 H+0 HETATM 94 H UNK 0 2.580 9.017 -1.616 0.00 0.00 H+0 HETATM 95 H UNK 0 1.094 9.085 -2.717 0.00 0.00 H+0 HETATM 96 H UNK 0 1.450 3.753 -1.195 0.00 0.00 H+0 HETATM 97 H UNK 0 2.834 2.295 -0.573 0.00 0.00 H+0 HETATM 98 H UNK 0 5.418 2.691 0.975 0.00 0.00 H+0 HETATM 99 H UNK 0 4.019 3.739 2.594 0.00 0.00 H+0 HETATM 100 H UNK 0 2.906 2.275 2.674 0.00 0.00 H+0 HETATM 101 H UNK 0 4.603 2.414 4.257 0.00 0.00 H+0 HETATM 102 H UNK 0 3.729 0.672 -1.295 0.00 0.00 H+0 HETATM 103 H UNK 0 4.066 -0.937 0.679 0.00 0.00 H+0 HETATM 104 H UNK 0 5.469 -3.122 -0.949 0.00 0.00 H+0 HETATM 105 H UNK 0 5.906 -1.993 1.815 0.00 0.00 H+0 HETATM 106 H UNK 0 6.739 -3.436 1.162 0.00 0.00 H+0 HETATM 107 H UNK 0 9.215 -1.522 -2.461 0.00 0.00 H+0 HETATM 108 H UNK 0 8.944 -0.218 -1.289 0.00 0.00 H+0 HETATM 109 H UNK 0 10.143 -1.569 -0.911 0.00 0.00 H+0 HETATM 110 H UNK 0 3.108 -4.767 -0.284 0.00 0.00 H+0 HETATM 111 H UNK 0 1.970 -5.177 1.456 0.00 0.00 H+0 HETATM 112 H UNK 0 1.215 -5.169 -0.959 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.357 -6.972 0.953 0.00 0.00 H+0 HETATM 114 H UNK 0 0.233 -7.312 -0.685 0.00 0.00 H+0 HETATM 115 H UNK 0 1.608 -7.979 1.274 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.172 -2.938 0.277 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.119 -2.244 0.665 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.878 -2.775 -2.219 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.818 -2.761 -2.835 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.915 -0.547 -0.457 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.324 -0.295 -2.602 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.622 -5.331 2.157 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.931 -3.764 3.522 0.00 0.00 H+0 HETATM 124 H UNK 0 0.384 -3.091 2.432 0.00 0.00 H+0 HETATM 125 H UNK 0 1.310 -4.405 3.839 0.00 0.00 H+0 HETATM 126 H UNK 0 1.910 -3.002 -1.707 0.00 0.00 H+0 HETATM 127 H UNK 0 3.373 -4.470 -2.495 0.00 0.00 H+0 HETATM 128 H UNK 0 3.486 -1.102 -2.260 0.00 0.00 H+0 HETATM 129 H UNK 0 2.235 -1.012 0.313 0.00 0.00 H+0 HETATM 130 H UNK 0 5.361 1.829 -2.407 0.00 0.00 H+0 HETATM 131 H UNK 0 7.040 1.398 -0.493 0.00 0.00 H+0 HETATM 132 H UNK 0 5.190 4.166 -0.898 0.00 0.00 H+0 HETATM 133 H UNK 0 3.563 2.815 -2.775 0.00 0.00 H+0 HETATM 134 H UNK 0 0.277 3.339 1.594 0.00 0.00 H+0 HETATM 135 H UNK 0 0.922 1.303 1.674 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.265 2.832 -1.359 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.810 0.924 -0.571 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.187 3.050 -2.137 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.778 4.974 -0.807 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.511 2.613 -0.210 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.177 1.852 -2.099 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 79 80 CONECT 6 5 7 51 81 CONECT 7 6 8 CONECT 8 7 9 54 82 CONECT 9 8 10 CONECT 10 9 11 74 83 CONECT 11 10 12 14 84 CONECT 12 11 13 85 86 CONECT 13 12 87 CONECT 14 11 15 CONECT 15 14 16 72 88 CONECT 16 15 17 CONECT 17 16 18 70 89 CONECT 18 17 19 24 90 CONECT 19 18 20 91 92 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 93 94 95 CONECT 23 21 CONECT 24 18 25 CONECT 25 24 26 68 96 CONECT 26 25 27 CONECT 27 26 28 66 97 CONECT 28 27 29 31 98 CONECT 29 28 30 99 100 CONECT 30 29 101 CONECT 31 28 32 CONECT 32 31 33 64 102 CONECT 33 32 34 CONECT 34 33 35 62 103 CONECT 35 34 36 41 104 CONECT 36 35 37 105 106 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 107 108 109 CONECT 40 38 CONECT 41 35 42 CONECT 42 41 43 60 110 CONECT 43 42 44 CONECT 44 43 45 58 111 CONECT 45 44 46 48 112 CONECT 46 45 47 113 114 CONECT 47 46 115 CONECT 48 45 49 CONECT 49 48 50 56 116 CONECT 50 49 51 CONECT 51 50 52 6 117 CONECT 52 51 53 54 118 CONECT 53 52 119 CONECT 54 52 55 8 120 CONECT 55 54 121 CONECT 56 49 57 58 122 CONECT 57 56 123 CONECT 58 56 59 44 124 CONECT 59 58 125 CONECT 60 42 61 62 126 CONECT 61 60 127 CONECT 62 60 63 34 128 CONECT 63 62 129 CONECT 64 32 65 66 130 CONECT 65 64 131 CONECT 66 64 67 27 132 CONECT 67 66 133 CONECT 68 25 69 70 134 CONECT 69 68 135 CONECT 70 68 71 17 136 CONECT 71 70 137 CONECT 72 15 73 74 138 CONECT 73 72 139 CONECT 74 72 75 10 140 CONECT 75 74 141 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 5 CONECT 80 5 CONECT 81 6 CONECT 82 8 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 13 CONECT 88 15 CONECT 89 17 CONECT 90 18 CONECT 91 19 CONECT 92 19 CONECT 93 22 CONECT 94 22 CONECT 95 22 CONECT 96 25 CONECT 97 27 CONECT 98 28 CONECT 99 29 CONECT 100 29 CONECT 101 30 CONECT 102 32 CONECT 103 34 CONECT 104 35 CONECT 105 36 CONECT 106 36 CONECT 107 39 CONECT 108 39 CONECT 109 39 CONECT 110 42 CONECT 111 44 CONECT 112 45 CONECT 113 46 CONECT 114 46 CONECT 115 47 CONECT 116 49 CONECT 117 51 CONECT 118 52 CONECT 119 53 CONECT 120 54 CONECT 121 55 CONECT 122 56 CONECT 123 57 CONECT 124 58 CONECT 125 59 CONECT 126 60 CONECT 127 61 CONECT 128 62 CONECT 129 63 CONECT 130 64 CONECT 131 65 CONECT 132 66 CONECT 133 67 CONECT 134 68 CONECT 135 69 CONECT 136 70 CONECT 137 71 CONECT 138 72 CONECT 139 73 CONECT 140 74 CONECT 141 75 MASTER 0 0 0 0 0 0 0 0 141 0 294 0 END SMILES for NP0014822 (6-O-triacetyl(A,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])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@@]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 NP0014822 (6-O-triacetyl(A,C,E)-α-cyclodextrin)InChI=1S/C42H66O33/c1-10(46)61-7-16-34-22(52)28(58)40(67-16)70-31-13(4-43)65-38(26(56)20(31)50)74-35-17(8-62-11(2)47)69-42(30(60)24(35)54)72-33-15(6-45)66-39(27(57)21(33)51)75-36-18(9-63-12(3)48)68-41(29(59)23(36)53)71-32-14(5-44)64-37(73-34)25(55)19(32)49/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,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+/m1/s1 3D Structure for NP0014822 (6-O-triacetyl(A,C,E)-α-cyclodextrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C42H66O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1098.9570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1098.34863 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,25-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(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,3S,5R,6S,8S,10R,11S,13S,15R,16S,18R,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,25-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(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](CO)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/C42H66O33/c1-10(46)61-7-16-34-22(52)28(58)40(67-16)70-31-13(4-43)65-38(26(56)20(31)50)74-35-17(8-62-11(2)47)69-42(30(60)24(35)54)72-33-15(6-45)66-39(27(57)21(33)51)75-36-18(9-63-12(3)48)68-41(29(59)23(36)53)71-32-14(5-44)64-37(73-34)25(55)19(32)49/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,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?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZWWTTYVCIMKBRR-YFUQKLGGSA-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 | NPA027389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683723 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
