Showing NP-Card for 6-O-diacetyl(A,B)-α-cyclodextrin (NP0014814)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:52:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6-O-diacetyl(A,B)-α-cyclodextrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-O-diacetyl(A,B)-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)-30-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25-tetrakis(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 NP0014814 (6-O-diacetyl(A,B)-α-cyclodextrin)
Mrv1652307042107083D
136142 0 0 0 0 999 V2000
7.2943 2.0265 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9427 2.6245 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 3.3049 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 2.4675 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 2.8911 -1.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6842 2.4142 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6507 1.0355 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 0.5205 0.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2820 -0.8311 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 -1.5775 0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2019 -2.1366 -0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4686 -2.6651 -1.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9071 -3.8724 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -4.4562 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 -5.7425 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7212 -3.9051 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -2.9686 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -3.8370 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5088 -3.6081 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -4.7665 0.2891 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0316 -4.7688 -0.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8997 -6.1260 -1.6815 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3839 -6.0412 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -4.4385 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -4.0855 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2570 -3.8771 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -2.5882 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4101 -1.8032 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1978 -2.0677 2.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9478 -1.7155 2.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2616 -0.4637 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -0.1635 -0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4335 1.1769 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.6733 -0.7943 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4118 2.7678 0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3985 2.4296 1.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5335 3.5941 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 3.1156 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 3.6406 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1898 4.1553 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 5.5608 0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0005 5.9067 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2159 7.2760 -1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7785 7.5502 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 5.8871 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 5.1045 1.1418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 3.7471 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 3.2075 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0900 2.5010 1.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0373 3.1763 2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.0724 1.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6284 0.3583 2.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 5.3656 2.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1788 4.1795 2.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 6.1101 1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6979 7.4820 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 2.5044 -1.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9686 2.6805 -1.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 2.2797 -1.8495 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2276 1.5817 -3.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -0.9942 -2.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.0621 -2.4887 -1.6742 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.5584 -5.1818 1.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2791 -4.9771 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 -5.0578 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6747 -6.2024 2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -3.9197 1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5072 -2.6938 1.5184 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8655 -3.0717 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 2.8344 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1887 1.3688 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 1.4577 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 4.0291 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0943 2.8297 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.6177 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 0.9519 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 -0.9819 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -1.2250 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -2.7398 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -1.9323 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0605 -6.3094 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3483 -5.6145 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -6.3922 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -4.8704 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -5.6057 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -4.0521 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -6.9226 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -6.3309 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -6.9551 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -3.1595 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 -2.0023 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 -2.1050 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.5658 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3408 -3.1647 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -2.0282 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7605 -0.3407 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 0.8530 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 3.6964 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 1.6568 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 2.2176 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 4.3496 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 4.4077 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 5.9350 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 5.2081 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 8.1061 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 7.3529 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 7.9230 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 5.3788 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2986 4.0949 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.4062 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 4.0669 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 1.0953 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 0.1003 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 5.9722 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 3.9255 3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 5.8524 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 7.6447 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 1.5639 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 1.8518 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 3.3171 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 1.7669 -3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -0.8027 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 -0.7512 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 -2.7963 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 -2.6416 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -6.1796 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -5.8132 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 -4.1939 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -6.7906 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -4.8353 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -5.2055 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -2.3354 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -2.3447 1.3298 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
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
35 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
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 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
49 51 1 0 0 0 0
51 52 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
39 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
32 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
25 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
18 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
48 6 1 0 0 0 0
51 8 1 0 0 0 0
71 10 1 0 0 0 0
67 20 1 0 0 0 0
63 27 1 0 0 0 0
59 34 1 0 0 0 0
55 41 1 0 0 0 0
1 73 1 0 0 0 0
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1 75 1 0 0 0 0
5 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
8 79 1 1 0 0 0
10 80 1 6 0 0 0
11 81 1 6 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
15 84 1 0 0 0 0
15 85 1 0 0 0 0
15 86 1 0 0 0 0
18 87 1 6 0 0 0
20 88 1 6 0 0 0
21 89 1 6 0 0 0
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72136 1 0 0 0 0
M END
3D MOL for NP0014814 (6-O-diacetyl(A,B)-α-cyclodextrin)
RDKit 3D
136142 0 0 0 0 0 0 0 0999 V2000
7.2943 2.0265 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9427 2.6245 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 3.3049 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 2.4675 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 2.8911 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 2.4142 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6507 1.0355 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 0.5205 0.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2820 -0.8311 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 -1.5775 0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2019 -2.1366 -0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4686 -2.6651 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9071 -3.8724 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -4.4562 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 -5.7425 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7212 -3.9051 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -2.9686 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -3.8370 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5088 -3.6081 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -4.7665 0.2891 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0316 -4.7688 -0.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8997 -6.1260 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -6.0412 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -4.4385 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -4.0855 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2570 -3.8771 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -2.5882 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4101 -1.8032 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1978 -2.0677 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9478 -1.7155 2.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2616 -0.4637 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -0.1635 -0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4335 1.1769 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.6733 -0.7943 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4118 2.7678 0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3985 2.4296 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5335 3.5941 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 3.1156 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 3.6406 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1898 4.1553 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 5.5608 0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0005 5.9067 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2159 7.2760 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 7.5502 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 5.8871 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 5.1045 1.1418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 3.7471 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 3.2075 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0900 2.5010 1.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0373 3.1763 2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.0724 1.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6284 0.3583 2.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 5.3656 2.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1788 4.1795 2.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 6.1101 1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6979 7.4820 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 2.5044 -1.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9686 2.6805 -1.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 2.2797 -1.8495 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2276 1.5817 -3.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -0.9942 -2.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3002 -0.7020 -3.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 -2.4887 -1.6742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2556 -3.1763 -2.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 -5.1818 1.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2791 -4.9771 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 -5.0578 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6747 -6.2024 2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -3.9197 1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9235 -4.2420 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -2.6938 1.5184 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8655 -3.0717 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 2.8344 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1887 1.3688 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 1.4577 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 4.0291 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0943 2.8297 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.6177 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 0.9519 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 -0.9819 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -1.2250 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -2.7398 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -1.9323 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0605 -6.3094 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3483 -5.6145 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -6.3922 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -4.8704 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -5.6057 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -4.0521 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -6.9226 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -6.3309 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -6.9551 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -3.1595 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 -2.0023 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 -2.1050 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.5658 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3408 -3.1647 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -2.0282 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7605 -0.3407 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 0.8530 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 3.6964 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 1.6568 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 2.2176 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 4.3496 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 4.4077 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 5.9350 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 5.2081 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 8.1061 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 7.3529 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 7.9230 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 5.3788 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2986 4.0949 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.4062 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 4.0669 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 1.0953 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 0.1003 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 5.9722 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 3.9255 3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 5.8524 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 7.6447 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 1.5639 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 1.8518 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 3.3171 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 1.7669 -3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -0.8027 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2219 -5.8132 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 -4.1939 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -6.7906 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -4.8353 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -5.2055 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -2.3354 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -2.3447 1.3298 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
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
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
46 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
32 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
25 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
18 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
48 6 1 0
51 8 1 0
71 10 1 0
67 20 1 0
63 27 1 0
59 34 1 0
55 41 1 0
1 73 1 0
1 74 1 0
1 75 1 0
5 76 1 0
5 77 1 0
6 78 1 6
8 79 1 1
10 80 1 6
11 81 1 6
12 82 1 0
12 83 1 0
15 84 1 0
15 85 1 0
15 86 1 0
18 87 1 6
20 88 1 6
21 89 1 6
22 90 1 0
22 91 1 0
23 92 1 0
25 93 1 1
27 94 1 6
28 95 1 6
29 96 1 0
29 97 1 0
30 98 1 0
32 99 1 1
34100 1 1
35101 1 6
36102 1 0
36103 1 0
37104 1 0
39105 1 6
41106 1 6
42107 1 6
43108 1 0
43109 1 0
44110 1 0
46111 1 1
48112 1 6
49113 1 1
50114 1 0
51115 1 6
52116 1 0
53117 1 1
54118 1 0
55119 1 1
56120 1 0
57121 1 1
58122 1 0
59123 1 6
60124 1 0
61125 1 6
62126 1 0
63127 1 1
64128 1 0
65129 1 6
66130 1 0
67131 1 1
68132 1 0
69133 1 6
70134 1 0
71135 1 1
72136 1 0
M END
3D SDF for NP0014814 (6-O-diacetyl(A,B)-α-cyclodextrin)
Mrv1652307042107083D
136142 0 0 0 0 999 V2000
7.2943 2.0265 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9427 2.6245 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 3.3049 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 2.4675 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 2.8911 -1.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6842 2.4142 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6507 1.0355 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 0.5205 0.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2820 -0.8311 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 -1.5775 0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2019 -2.1366 -0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4686 -2.6651 -1.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9071 -3.8724 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -4.4562 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 -5.7425 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7212 -3.9051 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -2.9686 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -3.8370 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5088 -3.6081 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -4.7665 0.2891 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0316 -4.7688 -0.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8997 -6.1260 -1.6815 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3839 -6.0412 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -4.4385 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -4.0855 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2570 -3.8771 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -2.5882 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4101 -1.8032 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1978 -2.0677 2.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9478 -1.7155 2.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2616 -0.4637 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -0.1635 -0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4335 1.1769 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.6733 -0.7943 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4118 2.7678 0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3985 2.4296 1.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5335 3.5941 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 3.1156 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 3.6406 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1898 4.1553 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 5.5608 0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0005 5.9067 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2159 7.2760 -1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7785 7.5502 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 5.8871 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 5.1045 1.1418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 3.7471 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 3.2075 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0900 2.5010 1.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0373 3.1763 2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.0724 1.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6284 0.3583 2.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 5.3656 2.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1788 4.1795 2.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 6.1101 1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6979 7.4820 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 2.5044 -1.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9686 2.6805 -1.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 2.2797 -1.8495 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2276 1.5817 -3.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -0.9942 -2.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3002 -0.7020 -3.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 -2.4887 -1.6742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2556 -3.1763 -2.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 -5.1818 1.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2791 -4.9771 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 -5.0578 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6747 -6.2024 2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -3.9197 1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9235 -4.2420 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -2.6938 1.5184 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8655 -3.0717 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 2.8344 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1887 1.3688 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 1.4577 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 4.0291 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0943 2.8297 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.6177 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 0.9519 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 -0.9819 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -1.2250 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -2.7398 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -1.9323 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0605 -6.3094 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3483 -5.6145 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -6.3922 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -4.8704 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -5.6057 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -4.0521 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -6.9226 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -6.3309 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -6.9551 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -3.1595 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 -2.0023 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 -2.1050 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.5658 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3408 -3.1647 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -2.0282 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7605 -0.3407 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 0.8530 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 3.6964 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 1.6568 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 2.2176 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 4.3496 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 4.4077 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 5.9350 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 5.2081 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 8.1061 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 7.3529 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 7.9230 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 5.3788 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2986 4.0949 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.4062 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 4.0669 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 1.0953 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 0.1003 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 5.9722 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 3.9255 3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 5.8524 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 7.6447 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 1.5639 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 1.8518 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 3.3171 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 1.7669 -3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -0.8027 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 -0.7512 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 -2.7963 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 -2.6416 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -6.1796 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -5.8132 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 -4.1939 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -6.7906 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -4.8353 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -5.2055 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -2.3354 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -2.3447 1.3298 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
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
35 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
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 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
49 51 1 0 0 0 0
51 52 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
39 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
32 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
25 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
18 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
48 6 1 0 0 0 0
51 8 1 0 0 0 0
71 10 1 0 0 0 0
67 20 1 0 0 0 0
63 27 1 0 0 0 0
59 34 1 0 0 0 0
55 41 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
5 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
8 79 1 1 0 0 0
10 80 1 6 0 0 0
11 81 1 6 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
15 84 1 0 0 0 0
15 85 1 0 0 0 0
15 86 1 0 0 0 0
18 87 1 6 0 0 0
20 88 1 6 0 0 0
21 89 1 6 0 0 0
22 90 1 0 0 0 0
22 91 1 0 0 0 0
23 92 1 0 0 0 0
25 93 1 1 0 0 0
27 94 1 6 0 0 0
28 95 1 6 0 0 0
29 96 1 0 0 0 0
29 97 1 0 0 0 0
30 98 1 0 0 0 0
32 99 1 1 0 0 0
34100 1 1 0 0 0
35101 1 6 0 0 0
36102 1 0 0 0 0
36103 1 0 0 0 0
37104 1 0 0 0 0
39105 1 6 0 0 0
41106 1 6 0 0 0
42107 1 6 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
44110 1 0 0 0 0
46111 1 1 0 0 0
48112 1 6 0 0 0
49113 1 1 0 0 0
50114 1 0 0 0 0
51115 1 6 0 0 0
52116 1 0 0 0 0
53117 1 1 0 0 0
54118 1 0 0 0 0
55119 1 1 0 0 0
56120 1 0 0 0 0
57121 1 1 0 0 0
58122 1 0 0 0 0
59123 1 6 0 0 0
60124 1 0 0 0 0
61125 1 6 0 0 0
62126 1 0 0 0 0
63127 1 1 0 0 0
64128 1 0 0 0 0
65129 1 6 0 0 0
66130 1 0 0 0 0
67131 1 1 0 0 0
68132 1 0 0 0 0
69133 1 6 0 0 0
70134 1 0 0 0 0
71135 1 1 0 0 0
72136 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014814
> <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])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@@]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])O[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C40H64O32/c1-9(45)59-7-15-33-22(52)28(58)40(66-15)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)70-32-14(6-44)63-37(25(55)19(32)49)68-30-12(4-42)61-35(23(53)17(30)47)67-29-11(3-41)62-36(24(54)18(29)48)69-31-13(5-43)64-38(71-33)26(56)20(31)50/h11-44,47-58H,3-8H2,1-2H3/t11-,12-,13-,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+/m1/s1
> <INCHI_KEY>
VLCCEAXCRNFUDB-YNDJXNPESA-N
> <FORMULA>
C40H64O32
> <MOLECULAR_WEIGHT>
1056.92
> <EXACT_MASS>
1056.338069901
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
97.37442935629807
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S,3S,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)-30-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25-tetrakis(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>
-1.82
> <JCHEM_LOGP>
-9.742763053333336
> <ALOGPS_LOGS>
-0.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.939017560358248
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.5596185654482
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685506856541486
> <JCHEM_POLAR_SURFACE_AREA>
487.04000000000013
> <JCHEM_REFRACTIVITY>
212.78280000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.72e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3S,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)-30-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25-tetrakis(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 NP0014814 (6-O-diacetyl(A,B)-α-cyclodextrin)
RDKit 3D
136142 0 0 0 0 0 0 0 0999 V2000
7.2943 2.0265 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9427 2.6245 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 3.3049 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 2.4675 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 2.8911 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 2.4142 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6507 1.0355 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 0.5205 0.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2820 -0.8311 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 -1.5775 0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2019 -2.1366 -0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4686 -2.6651 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9071 -3.8724 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -4.4562 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 -5.7425 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7212 -3.9051 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -2.9686 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -3.8370 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5088 -3.6081 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -4.7665 0.2891 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0316 -4.7688 -0.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8997 -6.1260 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -6.0412 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -4.4385 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -4.0855 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2570 -3.8771 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -2.5882 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4101 -1.8032 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1978 -2.0677 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9478 -1.7155 2.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2616 -0.4637 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -0.1635 -0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4335 1.1769 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.6733 -0.7943 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4118 2.7678 0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3985 2.4296 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5335 3.5941 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 3.1156 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 3.6406 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1898 4.1553 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 5.5608 0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0005 5.9067 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2159 7.2760 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 7.5502 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 5.8871 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 5.1045 1.1418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 3.7471 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 3.2075 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0900 2.5010 1.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0373 3.1763 2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.0724 1.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6284 0.3583 2.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 5.3656 2.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1788 4.1795 2.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 6.1101 1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6979 7.4820 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 2.5044 -1.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9686 2.6805 -1.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 2.2797 -1.8495 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2276 1.5817 -3.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -0.9942 -2.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3002 -0.7020 -3.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 -2.4887 -1.6742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2556 -3.1763 -2.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 -5.1818 1.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2791 -4.9771 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 -5.0578 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6747 -6.2024 2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -3.9197 1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9235 -4.2420 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -2.6938 1.5184 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8655 -3.0717 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 2.8344 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1887 1.3688 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 1.4577 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 4.0291 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0943 2.8297 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.6177 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 0.9519 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 -0.9819 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -1.2250 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -2.7398 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -1.9323 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0605 -6.3094 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3483 -5.6145 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -6.3922 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -4.8704 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -5.6057 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -4.0521 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -6.9226 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -6.3309 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -6.9551 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -3.1595 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 -2.0023 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 -2.1050 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.5658 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3408 -3.1647 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -2.0282 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7605 -0.3407 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 0.8530 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 3.6964 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 1.6568 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 2.2176 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 4.3496 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 4.4077 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 5.9350 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 5.2081 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 8.1061 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 7.3529 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 7.9230 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 5.3788 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2986 4.0949 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.4062 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 4.0669 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 1.0953 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 0.1003 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 5.9722 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 3.9255 3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 5.8524 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 7.6447 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 1.5639 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 1.8518 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 3.3171 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 1.7669 -3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -0.8027 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 -0.7512 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 -2.7963 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 -2.6416 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -6.1796 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -5.8132 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 -4.1939 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -6.7906 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -4.8353 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -5.2055 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -2.3354 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -2.3447 1.3298 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
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
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
46 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
32 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
25 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
18 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
48 6 1 0
51 8 1 0
71 10 1 0
67 20 1 0
63 27 1 0
59 34 1 0
55 41 1 0
1 73 1 0
1 74 1 0
1 75 1 0
5 76 1 0
5 77 1 0
6 78 1 6
8 79 1 1
10 80 1 6
11 81 1 6
12 82 1 0
12 83 1 0
15 84 1 0
15 85 1 0
15 86 1 0
18 87 1 6
20 88 1 6
21 89 1 6
22 90 1 0
22 91 1 0
23 92 1 0
25 93 1 1
27 94 1 6
28 95 1 6
29 96 1 0
29 97 1 0
30 98 1 0
32 99 1 1
34100 1 1
35101 1 6
36102 1 0
36103 1 0
37104 1 0
39105 1 6
41106 1 6
42107 1 6
43108 1 0
43109 1 0
44110 1 0
46111 1 1
48112 1 6
49113 1 1
50114 1 0
51115 1 6
52116 1 0
53117 1 1
54118 1 0
55119 1 1
56120 1 0
57121 1 1
58122 1 0
59123 1 6
60124 1 0
61125 1 6
62126 1 0
63127 1 1
64128 1 0
65129 1 6
66130 1 0
67131 1 1
68132 1 0
69133 1 6
70134 1 0
71135 1 1
72136 1 0
M END
PDB for NP0014814 (6-O-diacetyl(A,B)-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 7.294 2.026 -1.062 0.00 0.00 C+0 HETATM 2 C UNK 0 5.943 2.624 -0.804 0.00 0.00 C+0 HETATM 3 O UNK 0 5.781 3.305 0.236 0.00 0.00 O+0 HETATM 4 O UNK 0 4.889 2.467 -1.636 0.00 0.00 O+0 HETATM 5 C UNK 0 3.597 2.891 -1.619 0.00 0.00 C+0 HETATM 6 C UNK 0 2.684 2.414 -0.522 0.00 0.00 C+0 HETATM 7 O UNK 0 2.651 1.036 -0.440 0.00 0.00 O+0 HETATM 8 C UNK 0 2.424 0.521 0.802 0.00 0.00 C+0 HETATM 9 O UNK 0 2.282 -0.831 0.828 0.00 0.00 O+0 HETATM 10 C UNK 0 3.391 -1.577 0.509 0.00 0.00 C+0 HETATM 11 C UNK 0 3.202 -2.137 -0.876 0.00 0.00 C+0 HETATM 12 C UNK 0 4.469 -2.665 -1.503 0.00 0.00 C+0 HETATM 13 O UNK 0 4.907 -3.872 -0.966 0.00 0.00 O+0 HETATM 14 C UNK 0 6.062 -4.456 -1.463 0.00 0.00 C+0 HETATM 15 C UNK 0 6.599 -5.742 -0.947 0.00 0.00 C+0 HETATM 16 O UNK 0 6.721 -3.905 -2.398 0.00 0.00 O+0 HETATM 17 O UNK 0 2.136 -2.969 -0.993 0.00 0.00 O+0 HETATM 18 C UNK 0 1.843 -3.837 -0.002 0.00 0.00 C+0 HETATM 19 O UNK 0 0.509 -3.608 0.419 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.272 -4.766 0.289 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.032 -4.769 -0.976 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.900 -6.126 -1.682 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.384 -6.041 -2.978 0.00 0.00 O+0 HETATM 24 O UNK 0 -2.344 -4.439 -0.958 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.888 -4.085 0.247 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.257 -3.877 0.135 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.468 -2.588 -0.260 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.410 -1.803 0.623 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.198 -2.068 2.078 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.948 -1.716 2.530 0.00 0.00 O+0 HETATM 31 O UNK 0 -5.262 -0.464 0.306 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.654 -0.164 -0.972 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.434 1.177 -1.248 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.252 1.673 -0.794 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.412 2.768 0.244 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.399 2.430 1.317 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.534 3.594 2.108 0.00 0.00 O+0 HETATM 38 O UNK 0 -3.212 3.116 0.807 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.313 3.641 -0.153 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.190 4.155 0.431 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.163 5.561 0.277 0.00 0.00 C+0 HETATM 42 C UNK 0 0.001 5.907 -0.577 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.216 7.276 -1.181 0.00 0.00 C+0 HETATM 44 O UNK 0 0.779 7.550 -2.153 0.00 0.00 O+0 HETATM 45 O UNK 0 1.229 5.887 0.019 0.00 0.00 O+0 HETATM 46 C UNK 0 1.349 5.104 1.142 0.00 0.00 C+0 HETATM 47 O UNK 0 1.355 3.747 0.904 0.00 0.00 O+0 HETATM 48 C UNK 0 2.653 3.208 0.711 0.00 0.00 C+0 HETATM 49 C UNK 0 3.090 2.501 1.976 0.00 0.00 C+0 HETATM 50 O UNK 0 4.037 3.176 2.717 0.00 0.00 O+0 HETATM 51 C UNK 0 3.498 1.072 1.719 0.00 0.00 C+0 HETATM 52 O UNK 0 3.628 0.358 2.886 0.00 0.00 O+0 HETATM 53 C UNK 0 0.291 5.366 2.186 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.179 4.180 2.748 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.912 6.110 1.662 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.698 7.482 1.687 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.029 2.504 -1.110 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.969 2.680 -1.941 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.352 2.280 -1.849 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.228 1.582 -3.004 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.910 -0.994 -2.002 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.300 -0.702 -3.275 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.062 -2.489 -1.674 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.256 -3.176 -2.567 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.558 -5.182 1.236 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.279 -4.977 2.394 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.079 -5.058 1.525 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.675 -6.202 2.194 0.00 0.00 O+0 HETATM 69 C UNK 0 2.739 -3.920 1.174 0.00 0.00 C+0 HETATM 70 O UNK 0 1.924 -4.242 2.288 0.00 0.00 O+0 HETATM 71 C UNK 0 3.507 -2.694 1.518 0.00 0.00 C+0 HETATM 72 O UNK 0 4.865 -3.072 1.659 0.00 0.00 O+0 HETATM 73 H UNK 0 7.986 2.834 -1.310 0.00 0.00 H+0 HETATM 74 H UNK 0 7.189 1.369 -1.939 0.00 0.00 H+0 HETATM 75 H UNK 0 7.673 1.458 -0.212 0.00 0.00 H+0 HETATM 76 H UNK 0 3.633 4.029 -1.463 0.00 0.00 H+0 HETATM 77 H UNK 0 3.094 2.830 -2.625 0.00 0.00 H+0 HETATM 78 H UNK 0 1.628 2.618 -1.008 0.00 0.00 H+0 HETATM 79 H UNK 0 1.448 0.952 1.162 0.00 0.00 H+0 HETATM 80 H UNK 0 4.327 -0.982 0.531 0.00 0.00 H+0 HETATM 81 H UNK 0 2.942 -1.225 -1.505 0.00 0.00 H+0 HETATM 82 H UNK 0 4.258 -2.740 -2.610 0.00 0.00 H+0 HETATM 83 H UNK 0 5.297 -1.932 -1.424 0.00 0.00 H+0 HETATM 84 H UNK 0 7.061 -6.309 -1.785 0.00 0.00 H+0 HETATM 85 H UNK 0 7.348 -5.614 -0.153 0.00 0.00 H+0 HETATM 86 H UNK 0 5.742 -6.392 -0.605 0.00 0.00 H+0 HETATM 87 H UNK 0 1.823 -4.870 -0.471 0.00 0.00 H+0 HETATM 88 H UNK 0 0.486 -5.606 0.226 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.514 -4.052 -1.681 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.360 -6.923 -1.094 0.00 0.00 H+0 HETATM 91 H UNK 0 0.191 -6.331 -1.743 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.316 -6.955 -3.361 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.383 -3.159 0.601 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.520 -2.002 -0.299 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.452 -2.105 0.373 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.996 -1.566 2.652 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.341 -3.165 2.252 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.889 -2.028 3.483 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.761 -0.341 -1.093 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.695 0.853 -0.292 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.810 3.696 -0.263 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.024 1.657 2.032 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.381 2.218 0.898 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.858 4.350 1.575 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.884 4.408 -0.713 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.095 5.935 -0.170 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.052 5.208 -1.470 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.113 8.106 -0.454 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.189 7.353 -1.708 0.00 0.00 H+0 HETATM 110 H UNK 0 0.390 7.923 -2.964 0.00 0.00 H+0 HETATM 111 H UNK 0 2.314 5.379 1.610 0.00 0.00 H+0 HETATM 112 H UNK 0 3.299 4.095 0.605 0.00 0.00 H+0 HETATM 113 H UNK 0 2.200 2.406 2.679 0.00 0.00 H+0 HETATM 114 H UNK 0 4.170 4.067 2.313 0.00 0.00 H+0 HETATM 115 H UNK 0 4.487 1.095 1.216 0.00 0.00 H+0 HETATM 116 H UNK 0 4.575 0.100 3.055 0.00 0.00 H+0 HETATM 117 H UNK 0 0.681 5.972 3.040 0.00 0.00 H+0 HETATM 118 H UNK 0 0.488 3.926 3.456 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.775 5.852 2.341 0.00 0.00 H+0 HETATM 120 H UNK 0 0.238 7.645 1.967 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.856 1.564 -0.523 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.469 1.852 -2.138 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.720 3.317 -2.104 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.984 1.767 -3.597 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.816 -0.803 -1.798 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.520 -0.751 -3.907 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.115 -2.796 -1.692 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.551 -2.642 -2.973 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.756 -6.180 0.844 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.222 -5.813 2.931 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.963 -4.194 2.212 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.235 -6.791 1.504 0.00 0.00 H+0 HETATM 133 H UNK 0 3.405 -4.835 1.102 0.00 0.00 H+0 HETATM 134 H UNK 0 1.870 -5.205 2.454 0.00 0.00 H+0 HETATM 135 H UNK 0 3.225 -2.335 2.535 0.00 0.00 H+0 HETATM 136 H UNK 0 5.439 -2.345 1.330 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 76 77 CONECT 6 5 7 48 78 CONECT 7 6 8 CONECT 8 7 9 51 79 CONECT 9 8 10 CONECT 10 9 11 71 80 CONECT 11 10 12 17 81 CONECT 12 11 13 82 83 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 84 85 86 CONECT 16 14 CONECT 17 11 18 CONECT 18 17 19 69 87 CONECT 19 18 20 CONECT 20 19 21 67 88 CONECT 21 20 22 24 89 CONECT 22 21 23 90 91 CONECT 23 22 92 CONECT 24 21 25 CONECT 25 24 26 65 93 CONECT 26 25 27 CONECT 27 26 28 63 94 CONECT 28 27 29 31 95 CONECT 29 28 30 96 97 CONECT 30 29 98 CONECT 31 28 32 CONECT 32 31 33 61 99 CONECT 33 32 34 CONECT 34 33 35 59 100 CONECT 35 34 36 38 101 CONECT 36 35 37 102 103 CONECT 37 36 104 CONECT 38 35 39 CONECT 39 38 40 57 105 CONECT 40 39 41 CONECT 41 40 42 55 106 CONECT 42 41 43 45 107 CONECT 43 42 44 108 109 CONECT 44 43 110 CONECT 45 42 46 CONECT 46 45 47 53 111 CONECT 47 46 48 CONECT 48 47 49 6 112 CONECT 49 48 50 51 113 CONECT 50 49 114 CONECT 51 49 52 8 115 CONECT 52 51 116 CONECT 53 46 54 55 117 CONECT 54 53 118 CONECT 55 53 56 41 119 CONECT 56 55 120 CONECT 57 39 58 59 121 CONECT 58 57 122 CONECT 59 57 60 34 123 CONECT 60 59 124 CONECT 61 32 62 63 125 CONECT 62 61 126 CONECT 63 61 64 27 127 CONECT 64 63 128 CONECT 65 25 66 67 129 CONECT 66 65 130 CONECT 67 65 68 20 131 CONECT 68 67 132 CONECT 69 18 70 71 133 CONECT 70 69 134 CONECT 71 69 72 10 135 CONECT 72 71 136 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 5 CONECT 77 5 CONECT 78 6 CONECT 79 8 CONECT 80 10 CONECT 81 11 CONECT 82 12 CONECT 83 12 CONECT 84 15 CONECT 85 15 CONECT 86 15 CONECT 87 18 CONECT 88 20 CONECT 89 21 CONECT 90 22 CONECT 91 22 CONECT 92 23 CONECT 93 25 CONECT 94 27 CONECT 95 28 CONECT 96 29 CONECT 97 29 CONECT 98 30 CONECT 99 32 CONECT 100 34 CONECT 101 35 CONECT 102 36 CONECT 103 36 CONECT 104 37 CONECT 105 39 CONECT 106 41 CONECT 107 42 CONECT 108 43 CONECT 109 43 CONECT 110 44 CONECT 111 46 CONECT 112 48 CONECT 113 49 CONECT 114 50 CONECT 115 51 CONECT 116 52 CONECT 117 53 CONECT 118 54 CONECT 119 55 CONECT 120 56 CONECT 121 57 CONECT 122 58 CONECT 123 59 CONECT 124 60 CONECT 125 61 CONECT 126 62 CONECT 127 63 CONECT 128 64 CONECT 129 65 CONECT 130 66 CONECT 131 67 CONECT 132 68 CONECT 133 69 CONECT 134 70 CONECT 135 71 CONECT 136 72 MASTER 0 0 0 0 0 0 0 0 136 0 284 0 END SMILES for NP0014814 (6-O-diacetyl(A,B)-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])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@@]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])O[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H] INCHI for NP0014814 (6-O-diacetyl(A,B)-α-cyclodextrin)InChI=1S/C40H64O32/c1-9(45)59-7-15-33-22(52)28(58)40(66-15)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)70-32-14(6-44)63-37(25(55)19(32)49)68-30-12(4-42)61-35(23(53)17(30)47)67-29-11(3-41)62-36(24(54)18(29)48)69-31-13(5-43)64-38(71-33)26(56)20(31)50/h11-44,47-58H,3-8H2,1-2H3/t11-,12-,13-,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+/m1/s1 3D Structure for NP0014814 (6-O-diacetyl(A,B)-α-cyclodextrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C40H64O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1056.9200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1056.33807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1S,3S,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)-30-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25-tetrakis(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,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)-30-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25-tetrakis(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](CO)OC(O[C@@H]5[C@@H](CO)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/C40H64O32/c1-9(45)59-7-15-33-22(52)28(58)40(66-15)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)70-32-14(6-44)63-37(25(55)19(32)49)68-30-12(4-42)61-35(23(53)17(30)47)67-29-11(3-41)62-36(24(54)18(29)48)69-31-13(5-43)64-38(71-33)26(56)20(31)50/h11-44,47-58H,3-8H2,1-2H3/t11-,12-,13-,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?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VLCCEAXCRNFUDB-YNDJXNPESA-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 | NPA027386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
