Showing NP-Card for 6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin (NP0014818)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:52:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-O-tetraacetyl(A,B,D,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)-10,20,25-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-15,30-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 NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)
Mrv1652307042107083D
146152 0 0 0 0 999 V2000
8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 3.7790 1.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4837 -2.1766 1.6547 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7496 -4.9474 1.5973 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6447 -3.1217 1.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1671 4.2859 -0.8306 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9173 6.0763 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -3.4410 -2.1800 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9321 -4.6021 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 -2.5159 -2.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9874 -1.7880 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7110 5.7793 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5787 4.7347 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9871 4.0347 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 4.7535 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 3.4295 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 3.2406 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 0.1362 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -1.3853 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -2.8957 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -2.9249 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -2.1755 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8289 0.2256 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9103 0.6657 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 1.2039 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -3.0158 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -3.5991 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -6.1016 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -5.7036 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -5.3259 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -3.8093 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -5.8195 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -2.4965 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -2.6527 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -2.8005 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -2.7811 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 -7.0406 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -6.9558 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9232 -6.9742 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -0.3098 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 1.8250 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 3.1274 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 5.1078 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 4.6409 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 2.8341 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0567 3.7090 -4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5135 4.4867 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 2.0595 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 3.9774 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 4.8657 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 6.0556 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 6.9533 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 5.9139 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 3.2583 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 1.8793 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 2.9997 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 2.1788 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 0.1759 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 1.1609 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 1.5313 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 3.4512 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 1.5045 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 2.7349 3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 3.8539 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 1.3023 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 0.9721 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1092 2.1622 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 -0.0741 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 0.2215 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4250 -2.5187 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -2.6606 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -4.6989 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -7.0607 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.4593 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -5.1847 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -2.9083 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -4.4207 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 -3.1770 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 -1.5391 -3.2264 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
11 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
22 23 1 0 0 0 0
21 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
18 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 20 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 6 0 0 0
8 85 1 1 0 0 0
10 86 1 1 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
18 93 1 1 0 0 0
20 94 1 6 0 0 0
21 95 1 6 0 0 0
22 96 1 0 0 0 0
22 97 1 0 0 0 0
23 98 1 0 0 0 0
25 99 1 1 0 0 0
27100 1 1 0 0 0
28101 1 6 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 6 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 1 0 0 0
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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 1 0 0 0
55123 1 6 0 0 0
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57125 1 6 0 0 0
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60128 1 0 0 0 0
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77145 1 1 0 0 0
78146 1 0 0 0 0
M END
3D MOL for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)
RDKit 3D
146152 0 0 0 0 0 0 0 0999 V2000
8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 3.7790 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4837 -2.1766 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7496 -4.9474 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6447 -3.1217 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1671 4.2859 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9173 6.0763 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -3.4410 -2.1800 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9321 -4.6021 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 -2.5159 -2.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9874 -1.7880 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7110 5.7793 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5787 4.7347 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9871 4.0347 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 4.7535 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 3.4295 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 3.2406 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 0.1362 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -1.3853 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -2.8957 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -2.9249 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -2.1755 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8289 0.2256 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9103 0.6657 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 1.2039 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -3.0158 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -3.5991 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -6.1016 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -5.7036 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -5.3259 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -3.8093 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -5.8195 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -2.4965 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -2.6527 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -2.8005 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -2.7811 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 -7.0406 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -6.9558 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9232 -6.9742 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -0.3098 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 1.8250 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 3.1274 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 5.1078 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 4.6409 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 2.8341 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0567 3.7090 -4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5135 4.4867 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 2.0595 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 3.9774 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 4.8657 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 6.0556 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 6.9533 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 5.9139 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 3.2583 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 1.8793 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 2.9997 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 2.1788 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 0.1759 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 1.1609 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 1.5313 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 3.4512 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 1.5045 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 2.7349 3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 3.8539 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 1.3023 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 0.9721 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1092 2.1622 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 -0.0741 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 0.2215 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4250 -2.5187 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -2.6606 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -4.6989 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -7.0607 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.4593 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -5.1847 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -2.9083 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -4.4207 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 -3.1770 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 -1.5391 -3.2264 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
13 14 1 0
14 15 1 0
14 16 2 0
11 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 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
18 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 20 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 6
8 85 1 1
10 86 1 1
11 87 1 1
12 88 1 0
12 89 1 0
15 90 1 0
15 91 1 0
15 92 1 0
18 93 1 1
20 94 1 6
21 95 1 6
22 96 1 0
22 97 1 0
23 98 1 0
25 99 1 1
27100 1 1
28101 1 6
29102 1 0
29103 1 0
32104 1 0
32105 1 0
32106 1 0
35107 1 6
37108 1 6
38109 1 6
39110 1 0
39111 1 0
42112 1 0
42113 1 0
42114 1 0
45115 1 6
47116 1 1
48117 1 6
49118 1 0
49119 1 0
50120 1 0
52121 1 1
54122 1 1
55123 1 6
56124 1 0
57125 1 6
58126 1 0
59127 1 6
60128 1 0
61129 1 6
62130 1 0
63131 1 1
64132 1 0
65133 1 1
66134 1 0
67135 1 6
68136 1 0
69137 1 6
70138 1 0
71139 1 6
72140 1 0
73141 1 1
74142 1 0
75143 1 6
76144 1 0
77145 1 1
78146 1 0
M END
3D SDF for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)
Mrv1652307042107083D
146152 0 0 0 0 999 V2000
8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 3.7790 1.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4837 -2.1766 1.6547 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7496 -4.9474 1.5973 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6447 -3.1217 1.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1671 4.2859 -0.8306 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9173 6.0763 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -3.4410 -2.1800 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9321 -4.6021 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 -2.5159 -2.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9874 -1.7880 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7110 5.7793 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5787 4.7347 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9871 4.0347 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 4.7535 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 3.4295 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 3.2406 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 0.1362 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -1.3853 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -2.8957 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -2.9249 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -2.1755 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8289 0.2256 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9103 0.6657 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 1.2039 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -3.0158 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -3.5991 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -6.1016 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -5.7036 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -5.3259 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -3.8093 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -5.8195 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -2.4965 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -2.6527 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -2.8005 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -2.7811 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 -7.0406 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -6.9558 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9232 -6.9742 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -0.3098 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 1.8250 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 3.1274 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 5.1078 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 4.6409 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 2.8341 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0567 3.7090 -4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5135 4.4867 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 2.0595 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 3.9774 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 4.8657 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 6.0556 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 6.9533 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 5.9139 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 3.2583 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 1.8793 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 2.9997 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 2.1788 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 0.1759 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 1.1609 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 1.5313 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 3.4512 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 1.5045 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 2.7349 3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 3.8539 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 1.3023 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 0.9721 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1092 2.1622 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 -0.0741 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 0.2215 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4250 -2.5187 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -2.6606 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -4.6989 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -7.0607 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.4593 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -5.1847 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -2.9083 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -4.4207 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 -3.1770 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 -1.5391 -3.2264 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
11 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
22 23 1 0 0 0 0
21 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
18 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 20 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 6 0 0 0
8 85 1 1 0 0 0
10 86 1 1 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
18 93 1 1 0 0 0
20 94 1 6 0 0 0
21 95 1 6 0 0 0
22 96 1 0 0 0 0
22 97 1 0 0 0 0
23 98 1 0 0 0 0
25 99 1 1 0 0 0
27100 1 1 0 0 0
28101 1 6 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 6 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 1 0 0 0
48117 1 6 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 1 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 6 0 0 0
60128 1 0 0 0 0
61129 1 6 0 0 0
62130 1 0 0 0 0
63131 1 1 0 0 0
64132 1 0 0 0 0
65133 1 1 0 0 0
66134 1 0 0 0 0
67135 1 6 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 6 0 0 0
76144 1 0 0 0 0
77145 1 1 0 0 0
78146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014818
> <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])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])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)63-7-17-35-25(55)31(61)43(71-17)77-37-19(9-65-13(3)49)69-41(29(59)23(37)53)74-34-16(6-46)68-40(28(58)22(34)52)76-36-18(8-64-12(2)48)72-44(32(62)26(36)56)78-38-20(10-66-14(4)50)70-42(30(60)24(38)54)73-33-15(5-45)67-39(75-35)27(57)21(33)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>
KOIRDIRHUBAJKP-PPLKITMRSA-N
> <FORMULA>
C44H68O34
> <MOLECULAR_WEIGHT>
1140.994
> <EXACT_MASS>
1140.35919927
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
106.03989893349764
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S,3R,5R,6S,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-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>
11.939017092734165
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559618126014422
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685506856543663
> <JCHEM_POLAR_SURFACE_AREA>
499.1800000000001
> <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,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-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 NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)
RDKit 3D
146152 0 0 0 0 0 0 0 0999 V2000
8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 3.7790 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4837 -2.1766 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7496 -4.9474 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6447 -3.1217 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1671 4.2859 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9173 6.0763 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -3.4410 -2.1800 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9321 -4.6021 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 -2.5159 -2.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9874 -1.7880 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7110 5.7793 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5787 4.7347 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9871 4.0347 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 4.7535 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 3.4295 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 3.2406 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 0.1362 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -1.3853 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -2.8957 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -2.9249 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -2.1755 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8289 0.2256 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9103 0.6657 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 1.2039 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -3.0158 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -3.5991 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -6.1016 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -5.7036 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -5.3259 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -3.8093 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -5.8195 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -2.4965 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -2.6527 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -2.8005 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -2.7811 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 -7.0406 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -6.9558 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9232 -6.9742 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -0.3098 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 1.8250 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 3.1274 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 5.1078 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 4.6409 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 2.8341 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0567 3.7090 -4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5135 4.4867 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 2.0595 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 3.9774 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 4.8657 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 6.0556 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 6.9533 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 5.9139 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 3.2583 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 1.8793 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 2.9997 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 2.1788 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 0.1759 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 1.1609 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 1.5313 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 3.4512 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 1.5045 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 2.7349 3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 3.8539 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 1.3023 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 0.9721 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1092 2.1622 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 -0.0741 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 0.2215 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4250 -2.5187 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -2.6606 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -4.6989 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -7.0607 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -6.4593 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -5.1847 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -2.9083 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -4.4207 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 -3.1770 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 -1.5391 -3.2264 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
13 14 1 0
14 15 1 0
14 16 2 0
11 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 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
18 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 20 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 6
8 85 1 1
10 86 1 1
11 87 1 1
12 88 1 0
12 89 1 0
15 90 1 0
15 91 1 0
15 92 1 0
18 93 1 1
20 94 1 6
21 95 1 6
22 96 1 0
22 97 1 0
23 98 1 0
25 99 1 1
27100 1 1
28101 1 6
29102 1 0
29103 1 0
32104 1 0
32105 1 0
32106 1 0
35107 1 6
37108 1 6
38109 1 6
39110 1 0
39111 1 0
42112 1 0
42113 1 0
42114 1 0
45115 1 6
47116 1 1
48117 1 6
49118 1 0
49119 1 0
50120 1 0
52121 1 1
54122 1 1
55123 1 6
56124 1 0
57125 1 6
58126 1 0
59127 1 6
60128 1 0
61129 1 6
62130 1 0
63131 1 1
64132 1 0
65133 1 1
66134 1 0
67135 1 6
68136 1 0
69137 1 6
70138 1 0
71139 1 6
72140 1 0
73141 1 1
74142 1 0
75143 1 6
76144 1 0
77145 1 1
78146 1 0
M END
PDB for NP0014818 (6-O-tetraacetyl(A,B,D,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 8.388 4.790 0.637 0.00 0.00 C+0 HETATM 2 C UNK 0 6.931 4.564 0.365 0.00 0.00 C+0 HETATM 3 O UNK 0 6.493 4.889 -0.749 0.00 0.00 O+0 HETATM 4 O UNK 0 6.091 4.017 1.305 0.00 0.00 O+0 HETATM 5 C UNK 0 4.718 3.779 1.109 0.00 0.00 C+0 HETATM 6 C UNK 0 4.447 2.826 -0.017 0.00 0.00 C+0 HETATM 7 O UNK 0 5.034 1.578 0.186 0.00 0.00 O+0 HETATM 8 C UNK 0 4.421 0.583 -0.518 0.00 0.00 C+0 HETATM 9 O UNK 0 5.246 -0.535 -0.758 0.00 0.00 O+0 HETATM 10 C UNK 0 4.508 -1.699 -0.815 0.00 0.00 C+0 HETATM 11 C UNK 0 4.793 -2.677 0.301 0.00 0.00 C+0 HETATM 12 C UNK 0 4.484 -2.177 1.655 0.00 0.00 C+0 HETATM 13 O UNK 0 5.113 -0.959 1.957 0.00 0.00 O+0 HETATM 14 C UNK 0 6.492 -0.885 1.978 0.00 0.00 C+0 HETATM 15 C UNK 0 7.205 0.395 2.291 0.00 0.00 C+0 HETATM 16 O UNK 0 7.245 -1.864 1.740 0.00 0.00 O+0 HETATM 17 O UNK 0 4.163 -3.877 0.038 0.00 0.00 O+0 HETATM 18 C UNK 0 3.077 -3.777 -0.791 0.00 0.00 C+0 HETATM 19 O UNK 0 2.304 -4.961 -0.778 0.00 0.00 O+0 HETATM 20 C UNK 0 0.976 -4.704 -0.913 0.00 0.00 C+0 HETATM 21 C UNK 0 0.121 -5.028 0.268 0.00 0.00 C+0 HETATM 22 C UNK 0 0.750 -4.947 1.597 0.00 0.00 C+0 HETATM 23 O UNK 0 1.148 -3.707 2.007 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.032 -4.269 0.115 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.827 -4.889 -0.827 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.993 -4.156 -1.096 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.911 -2.828 -0.791 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.882 -2.401 0.318 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.645 -3.122 1.604 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.771 -4.518 1.537 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.934 -5.168 1.177 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.010 -6.672 1.121 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.945 -4.483 0.891 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.720 -1.050 0.562 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.237 -0.241 -0.451 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.820 1.029 -0.165 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.769 1.974 0.049 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.146 3.318 -0.267 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.167 4.286 -0.831 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.887 3.647 -1.866 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.877 4.410 -2.499 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.685 3.812 -3.605 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.092 5.598 -2.143 0.00 0.00 O+0 HETATM 44 O UNK 0 -3.400 3.853 0.742 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.252 3.079 1.866 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.453 3.684 2.773 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.122 3.666 2.628 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.630 4.781 1.699 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.917 6.076 2.482 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.278 6.162 2.779 0.00 0.00 O+0 HETATM 51 O UNK 0 0.702 4.767 1.448 0.00 0.00 O+0 HETATM 52 C UNK 0 1.297 3.605 1.092 0.00 0.00 C+0 HETATM 53 O UNK 0 2.196 3.749 0.043 0.00 0.00 O+0 HETATM 54 C UNK 0 2.936 2.605 -0.200 0.00 0.00 C+0 HETATM 55 C UNK 0 2.815 2.123 -1.621 0.00 0.00 C+0 HETATM 56 O UNK 0 1.572 1.742 -2.017 0.00 0.00 O+0 HETATM 57 C UNK 0 3.873 1.063 -1.859 0.00 0.00 C+0 HETATM 58 O UNK 0 4.888 1.491 -2.692 0.00 0.00 O+0 HETATM 59 C UNK 0 0.256 2.547 0.884 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.616 2.838 -0.128 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.448 2.409 2.248 0.00 0.00 C+0 HETATM 62 O UNK 0 0.622 2.091 3.129 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.675 2.889 2.413 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.583 2.191 3.615 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.376 2.003 1.407 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.678 2.538 1.269 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.617 -0.615 -1.770 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.467 -0.111 -2.769 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.434 -2.060 -2.015 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.594 -2.214 -3.114 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.151 -5.319 -2.071 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.632 -6.605 -2.435 0.00 0.00 O+0 HETATM 73 C UNK 0 0.327 -5.399 -2.090 0.00 0.00 C+0 HETATM 74 O UNK 0 0.878 -4.860 -3.251 0.00 0.00 O+0 HETATM 75 C UNK 0 3.538 -3.441 -2.180 0.00 0.00 C+0 HETATM 76 O UNK 0 3.932 -4.602 -2.835 0.00 0.00 O+0 HETATM 77 C UNK 0 4.736 -2.516 -2.076 0.00 0.00 C+0 HETATM 78 O UNK 0 4.987 -1.788 -3.198 0.00 0.00 O+0 HETATM 79 H UNK 0 8.711 5.779 0.315 0.00 0.00 H+0 HETATM 80 H UNK 0 8.579 4.735 1.747 0.00 0.00 H+0 HETATM 81 H UNK 0 8.987 4.035 0.092 0.00 0.00 H+0 HETATM 82 H UNK 0 4.249 4.753 0.862 0.00 0.00 H+0 HETATM 83 H UNK 0 4.305 3.430 2.077 0.00 0.00 H+0 HETATM 84 H UNK 0 4.881 3.241 -0.947 0.00 0.00 H+0 HETATM 85 H UNK 0 3.524 0.136 0.005 0.00 0.00 H+0 HETATM 86 H UNK 0 3.440 -1.385 -0.863 0.00 0.00 H+0 HETATM 87 H UNK 0 5.888 -2.896 0.222 0.00 0.00 H+0 HETATM 88 H UNK 0 4.927 -2.925 2.381 0.00 0.00 H+0 HETATM 89 H UNK 0 3.405 -2.176 1.913 0.00 0.00 H+0 HETATM 90 H UNK 0 7.829 0.226 3.205 0.00 0.00 H+0 HETATM 91 H UNK 0 7.910 0.666 1.481 0.00 0.00 H+0 HETATM 92 H UNK 0 6.499 1.204 2.537 0.00 0.00 H+0 HETATM 93 H UNK 0 2.380 -3.016 -0.350 0.00 0.00 H+0 HETATM 94 H UNK 0 0.865 -3.599 -1.127 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.219 -6.102 0.147 0.00 0.00 H+0 HETATM 96 H UNK 0 1.580 -5.704 1.627 0.00 0.00 H+0 HETATM 97 H UNK 0 0.009 -5.326 2.348 0.00 0.00 H+0 HETATM 98 H UNK 0 1.562 -3.809 2.912 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.208 -5.819 -0.305 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.879 -2.497 -0.527 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.888 -2.653 -0.057 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.721 -2.801 2.128 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.478 -2.781 2.291 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.138 -7.041 1.698 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.989 -6.956 0.069 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.923 -6.974 1.665 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.343 -0.310 -0.517 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.572 1.825 -0.733 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.440 3.127 -1.130 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.591 5.108 -1.301 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.889 4.641 -0.087 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.092 2.834 -3.292 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.057 3.709 -4.517 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.514 4.487 -3.854 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.917 2.059 1.707 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.689 3.977 3.631 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.293 4.866 0.808 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.360 6.056 3.440 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.569 6.953 1.919 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.482 5.914 3.717 0.00 0.00 H+0 HETATM 121 H UNK 0 1.917 3.258 1.971 0.00 0.00 H+0 HETATM 122 H UNK 0 2.664 1.879 0.565 0.00 0.00 H+0 HETATM 123 H UNK 0 3.119 3.000 -2.266 0.00 0.00 H+0 HETATM 124 H UNK 0 1.247 2.179 -2.838 0.00 0.00 H+0 HETATM 125 H UNK 0 3.316 0.176 -2.271 0.00 0.00 H+0 HETATM 126 H UNK 0 5.746 1.161 -2.317 0.00 0.00 H+0 HETATM 127 H UNK 0 0.667 1.531 0.689 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.169 3.451 -0.762 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.031 1.504 2.179 0.00 0.00 H+0 HETATM 130 H UNK 0 0.572 2.735 3.880 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.184 3.854 2.567 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.013 1.302 3.556 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.547 0.972 1.826 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.109 2.162 0.438 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.638 -0.074 -1.926 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.952 0.222 -3.549 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.425 -2.519 -2.236 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.032 -2.661 -3.869 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.454 -4.699 -2.970 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.942 -7.061 -1.617 0.00 0.00 H+0 HETATM 141 H UNK 0 0.693 -6.459 -2.055 0.00 0.00 H+0 HETATM 142 H UNK 0 0.392 -5.185 -4.050 0.00 0.00 H+0 HETATM 143 H UNK 0 2.717 -2.908 -2.717 0.00 0.00 H+0 HETATM 144 H UNK 0 4.575 -4.421 -3.568 0.00 0.00 H+0 HETATM 145 H UNK 0 5.633 -3.177 -1.901 0.00 0.00 H+0 HETATM 146 H UNK 0 5.932 -1.539 -3.226 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 17 87 CONECT 12 11 13 88 89 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 90 91 92 CONECT 16 14 CONECT 17 11 18 CONECT 18 17 19 75 93 CONECT 19 18 20 CONECT 20 19 21 73 94 CONECT 21 20 22 24 95 CONECT 22 21 23 96 97 CONECT 23 22 98 CONECT 24 21 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 20 141 CONECT 74 73 142 CONECT 75 18 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 15 CONECT 91 15 CONECT 92 15 CONECT 93 18 CONECT 94 20 CONECT 95 21 CONECT 96 22 CONECT 97 22 CONECT 98 23 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 NP0014818 (6-O-tetraacetyl(A,B,D,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])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])OC(=O)C([H])([H])[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H] INCHI for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)InChI=1S/C44H68O34/c1-11(47)63-7-17-35-25(55)31(61)43(71-17)77-37-19(9-65-13(3)49)69-41(29(59)23(37)53)74-34-16(6-46)68-40(28(58)22(34)52)76-36-18(8-64-12(2)48)72-44(32(62)26(36)56)78-38-20(10-66-14(4)50)70-42(30(60)24(38)54)73-33-15(5-45)67-39(75-35)27(57)21(33)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 NP0014818 (6-O-tetraacetyl(A,B,D,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,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-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,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-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](CO)OC(O[C@@H]7[C@@H](COC(C)=O)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)63-7-17-35-25(55)31(61)43(71-17)77-37-19(9-65-13(3)49)69-41(29(59)23(37)53)74-34-16(6-46)68-40(28(58)22(34)52)76-36-18(8-64-12(2)48)72-44(32(62)26(36)56)78-38-20(10-66-14(4)50)70-42(30(60)24(38)54)73-33-15(5-45)67-39(75-35)27(57)21(33)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 | KOIRDIRHUBAJKP-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 | NPA027391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
