Showing NP-Card for 6-O-diacetyl(A,C)-α-cyclodextrin (NP0014816)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:52:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6-O-diacetyl(A,C)-α-cyclodextrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-O-diacetyl(A,C)-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)-25-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,30-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 NP0014816 (6-O-diacetyl(A,C)-α-cyclodextrin)
Mrv1652307042107083D
136142 0 0 0 0 999 V2000
7.7339 -5.3238 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -4.0217 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 -3.8019 2.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0886 -3.0851 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -1.8521 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9728 -1.9776 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2863 -0.7843 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 -0.0297 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5907 1.0101 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 2.2124 -0.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2655 3.1784 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7579 3.4605 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9185 4.2200 1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 4.3918 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 4.3693 -0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7175 5.5006 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 5.1432 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5966 6.1517 -0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2991 6.6930 -1.8364 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2230 7.6825 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 5.6204 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 4.7610 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2789 3.4781 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 3.0783 -0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9880 2.1257 1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4441 2.3961 1.4676 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7369 1.6647 2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 0.8069 0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 0.5036 -0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1898 -0.8764 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -1.5330 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0473 -2.1897 1.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2560 -2.1580 2.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2908 -3.0078 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 -4.3755 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -5.2793 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 -4.9795 2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 -3.3724 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 -3.8475 -0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9308 -3.1886 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -3.6691 -0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1485 -2.5381 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5110 -2.6559 1.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6621 -2.9455 2.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.2591 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -3.2970 -0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1251 -3.1271 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -2.8868 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6606 -2.2281 -1.4287 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0473 -2.3852 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 -0.7626 -1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1413 -0.5759 -2.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.6697 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1051 -5.5339 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 -4.5240 -0.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5936 -5.7316 -1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -3.7993 -1.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4877 -3.9339 -2.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -2.4925 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2210 -2.7486 -1.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 1.1118 -1.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9404 0.6320 -2.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 2.6114 -1.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1715 3.2274 -1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 4.7482 1.7705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6767 5.6672 2.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 4.9953 1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0433 4.0533 2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 4.0580 -1.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 4.1750 -2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 2.6042 -1.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8790 2.3214 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 -6.1076 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6104 -5.2625 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1317 -5.4737 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7465 -1.3506 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 -1.1545 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -2.4796 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 0.4211 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 1.9203 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 2.7460 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 4.0969 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 2.5490 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 5.1245 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.4676 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 4.1784 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 7.0452 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 5.8856 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 7.1196 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 8.4546 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 5.0392 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 4.0196 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 2.4008 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 2.1792 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 3.4656 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6850 1.3917 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 0.9292 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 -0.7674 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -1.4778 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 -2.2758 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6928 -1.1101 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9673 -6.2256 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8322 -5.5550 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0030 -4.7962 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -4.9116 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -4.3043 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -1.6128 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -3.3545 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -1.6564 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -3.9213 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 -3.2195 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -3.8270 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -2.6920 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -3.2535 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -0.2921 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 -0.6371 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -5.1040 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -6.2217 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.9589 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -6.4411 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -4.6769 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -4.3589 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 -1.9711 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7636 -1.9207 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 0.9046 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 0.4040 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 2.8575 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 2.5955 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 3.7459 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 6.0822 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 5.9905 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 3.6556 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 4.6440 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 4.8801 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 2.0261 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 1.9454 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 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
25 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
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
35 37 2 0 0 0 0
32 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
29 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
22 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
15 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 17 1 0 0 0 0
63 24 1 0 0 0 0
59 31 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 1 0 0 0
8 79 1 1 0 0 0
10 80 1 6 0 0 0
11 81 1 1 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
13 84 1 0 0 0 0
15 85 1 1 0 0 0
17 86 1 6 0 0 0
18 87 1 1 0 0 0
19 88 1 0 0 0 0
19 89 1 0 0 0 0
20 90 1 0 0 0 0
22 91 1 1 0 0 0
24 92 1 1 0 0 0
25 93 1 1 0 0 0
26 94 1 0 0 0 0
26 95 1 0 0 0 0
27 96 1 0 0 0 0
29 97 1 1 0 0 0
31 98 1 1 0 0 0
32 99 1 1 0 0 0
33100 1 0 0 0 0
33101 1 0 0 0 0
36102 1 0 0 0 0
36103 1 0 0 0 0
36104 1 0 0 0 0
39105 1 1 0 0 0
41106 1 1 0 0 0
42107 1 1 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
44110 1 0 0 0 0
46111 1 6 0 0 0
48112 1 6 0 0 0
49113 1 6 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 6 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 1 0 0 0
62126 1 0 0 0 0
63127 1 6 0 0 0
64128 1 0 0 0 0
65129 1 1 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 6 0 0 0
72136 1 0 0 0 0
M END
3D MOL for NP0014816 (6-O-diacetyl(A,C)-α-cyclodextrin)
RDKit 3D
136142 0 0 0 0 0 0 0 0999 V2000
7.7339 -5.3238 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -4.0217 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 -3.8019 2.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0886 -3.0851 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -1.8521 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 -1.9776 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2863 -0.7843 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 -0.0297 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5907 1.0101 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 2.2124 -0.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2655 3.1784 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7579 3.4605 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9185 4.2200 1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 4.3918 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 4.3693 -0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7175 5.5006 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 5.1432 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5966 6.1517 -0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2991 6.6930 -1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 7.6825 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 5.6204 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 4.7610 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2789 3.4781 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 3.0783 -0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9880 2.1257 1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4441 2.3961 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 1.6647 2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 0.8069 0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 0.5036 -0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1898 -0.8764 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -1.5330 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0473 -2.1897 1.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2560 -2.1580 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2908 -3.0078 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 -4.3755 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -5.2793 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 -4.9795 2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 -3.3724 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 -3.8475 -0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9308 -3.1886 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -3.6691 -0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1485 -2.5381 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5110 -2.6559 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -2.9455 2.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.2591 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -3.2970 -0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1251 -3.1271 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -2.8868 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6606 -2.2281 -1.4287 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0473 -2.3852 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 -0.7626 -1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1413 -0.5759 -2.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.6697 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1051 -5.5339 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 -4.5240 -0.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5936 -5.7316 -1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -3.7993 -1.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4877 -3.9339 -2.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -2.4925 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2210 -2.7486 -1.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 1.1118 -1.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9404 0.6320 -2.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 2.6114 -1.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1715 3.2274 -1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 4.7482 1.7705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6767 5.6672 2.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 4.9953 1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0433 4.0533 2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 4.0580 -1.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 4.1750 -2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 2.6042 -1.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8790 2.3214 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 -6.1076 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6104 -5.2625 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1317 -5.4737 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7465 -1.3506 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 -1.1545 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -2.4796 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 0.4211 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 1.9203 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 2.7460 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 4.0969 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 2.5490 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 5.1245 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.4676 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 4.1784 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 7.0452 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 5.8856 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 7.1196 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 8.4546 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 5.0392 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 4.0196 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 2.4008 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 2.1792 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 3.4656 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6850 1.3917 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 0.9292 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 -0.7674 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -1.4778 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 -2.2758 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6928 -1.1101 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9673 -6.2256 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8322 -5.5550 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0030 -4.7962 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -4.9116 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -4.3043 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -1.6128 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -3.3545 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -1.6564 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -3.9213 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 -3.2195 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -3.8270 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -2.6920 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -3.2535 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -0.2921 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 -0.6371 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -5.1040 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -6.2217 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.9589 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -6.4411 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -4.6769 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -4.3589 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 -1.9711 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7636 -1.9207 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 0.9046 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 0.4040 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 2.8575 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 2.5955 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 3.7459 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 6.0822 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 5.9905 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 3.6556 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 4.6440 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 4.8801 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 2.0261 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 1.9454 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
18 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 2 0
32 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
29 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
22 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
15 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 17 1 0
63 24 1 0
59 31 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 1
8 79 1 1
10 80 1 6
11 81 1 1
12 82 1 0
12 83 1 0
13 84 1 0
15 85 1 1
17 86 1 6
18 87 1 1
19 88 1 0
19 89 1 0
20 90 1 0
22 91 1 1
24 92 1 1
25 93 1 1
26 94 1 0
26 95 1 0
27 96 1 0
29 97 1 1
31 98 1 1
32 99 1 1
33100 1 0
33101 1 0
36102 1 0
36103 1 0
36104 1 0
39105 1 1
41106 1 1
42107 1 1
43108 1 0
43109 1 0
44110 1 0
46111 1 6
48112 1 6
49113 1 6
50114 1 0
51115 1 6
52116 1 0
53117 1 1
54118 1 0
55119 1 6
56120 1 0
57121 1 1
58122 1 0
59123 1 6
60124 1 0
61125 1 1
62126 1 0
63127 1 6
64128 1 0
65129 1 1
66130 1 0
67131 1 1
68132 1 0
69133 1 6
70134 1 0
71135 1 6
72136 1 0
M END
3D SDF for NP0014816 (6-O-diacetyl(A,C)-α-cyclodextrin)
Mrv1652307042107083D
136142 0 0 0 0 999 V2000
7.7339 -5.3238 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -4.0217 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 -3.8019 2.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0886 -3.0851 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -1.8521 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9728 -1.9776 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2863 -0.7843 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 -0.0297 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5907 1.0101 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 2.2124 -0.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2655 3.1784 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7579 3.4605 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9185 4.2200 1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 4.3918 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 4.3693 -0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7175 5.5006 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 5.1432 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5966 6.1517 -0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2991 6.6930 -1.8364 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2230 7.6825 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 5.6204 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 4.7610 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2789 3.4781 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 3.0783 -0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9880 2.1257 1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4441 2.3961 1.4676 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7369 1.6647 2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 0.8069 0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 0.5036 -0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1898 -0.8764 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -1.5330 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0473 -2.1897 1.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2560 -2.1580 2.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2908 -3.0078 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 -4.3755 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -5.2793 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 -4.9795 2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 -3.3724 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 -3.8475 -0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9308 -3.1886 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -3.6691 -0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1485 -2.5381 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5110 -2.6559 1.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6621 -2.9455 2.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.2591 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -3.2970 -0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1251 -3.1271 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -2.8868 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6606 -2.2281 -1.4287 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0473 -2.3852 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 -0.7626 -1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1413 -0.5759 -2.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.6697 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1051 -5.5339 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 -4.5240 -0.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5936 -5.7316 -1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -3.7993 -1.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4877 -3.9339 -2.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -2.4925 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2210 -2.7486 -1.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 1.1118 -1.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9404 0.6320 -2.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 2.6114 -1.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1715 3.2274 -1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 4.7482 1.7705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6767 5.6672 2.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 4.9953 1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0433 4.0533 2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 4.0580 -1.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 4.1750 -2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 2.6042 -1.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8790 2.3214 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 -6.1076 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6104 -5.2625 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1317 -5.4737 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7465 -1.3506 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 -1.1545 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -2.4796 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 0.4211 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 1.9203 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 2.7460 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 4.0969 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 2.5490 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 5.1245 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.4676 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 4.1784 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 7.0452 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 5.8856 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 7.1196 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 8.4546 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 5.0392 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 4.0196 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 2.4008 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 2.1792 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 3.4656 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6850 1.3917 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 0.9292 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 -0.7674 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -1.4778 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 -2.2758 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6928 -1.1101 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9673 -6.2256 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8322 -5.5550 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0030 -4.7962 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -4.9116 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -4.3043 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -1.6128 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -3.3545 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -1.6564 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -3.9213 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 -3.2195 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -3.8270 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -2.6920 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -3.2535 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -0.2921 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 -0.6371 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -5.1040 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -6.2217 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.9589 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -6.4411 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -4.6769 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -4.3589 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 -1.9711 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7636 -1.9207 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 0.9046 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 0.4040 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 2.8575 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 2.5955 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 3.7459 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 6.0822 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 5.9905 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 3.6556 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 4.6440 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 4.8801 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 2.0261 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 1.9454 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 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
25 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
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
35 37 2 0 0 0 0
32 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
29 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
22 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
15 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 17 1 0 0 0 0
63 24 1 0 0 0 0
59 31 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 1 0 0 0
8 79 1 1 0 0 0
10 80 1 6 0 0 0
11 81 1 1 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
13 84 1 0 0 0 0
15 85 1 1 0 0 0
17 86 1 6 0 0 0
18 87 1 1 0 0 0
19 88 1 0 0 0 0
19 89 1 0 0 0 0
20 90 1 0 0 0 0
22 91 1 1 0 0 0
24 92 1 1 0 0 0
25 93 1 1 0 0 0
26 94 1 0 0 0 0
26 95 1 0 0 0 0
27 96 1 0 0 0 0
29 97 1 1 0 0 0
31 98 1 1 0 0 0
32 99 1 1 0 0 0
33100 1 0 0 0 0
33101 1 0 0 0 0
36102 1 0 0 0 0
36103 1 0 0 0 0
36104 1 0 0 0 0
39105 1 1 0 0 0
41106 1 1 0 0 0
42107 1 1 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
44110 1 0 0 0 0
46111 1 6 0 0 0
48112 1 6 0 0 0
49113 1 6 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 6 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 1 0 0 0
62126 1 0 0 0 0
63127 1 6 0 0 0
64128 1 0 0 0 0
65129 1 1 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 6 0 0 0
72136 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014816
> <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])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]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)70-32-14(6-44)64-38(26(56)20(32)50)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)69-31-13(5-43)62-36(24(54)18(31)48)67-29-11(3-41)61-35(23(53)17(29)47)68-30-12(4-42)63-37(71-33)25(55)19(30)49/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>
GZKGLPMRRGJCSZ-YNDJXNPESA-N
> <FORMULA>
C40H64O32
> <MOLECULAR_WEIGHT>
1056.92
> <EXACT_MASS>
1056.338069901
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
97.67598654940369
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-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>
11.93901754541536
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559618565449954
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855068565326716
> <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,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-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 NP0014816 (6-O-diacetyl(A,C)-α-cyclodextrin)
RDKit 3D
136142 0 0 0 0 0 0 0 0999 V2000
7.7339 -5.3238 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -4.0217 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 -3.8019 2.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0886 -3.0851 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -1.8521 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 -1.9776 0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2863 -0.7843 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 -0.0297 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5907 1.0101 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 2.2124 -0.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2655 3.1784 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7579 3.4605 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9185 4.2200 1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 4.3918 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 4.3693 -0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7175 5.5006 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 5.1432 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5966 6.1517 -0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2991 6.6930 -1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 7.6825 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 5.6204 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 4.7610 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2789 3.4781 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 3.0783 -0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9880 2.1257 1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4441 2.3961 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 1.6647 2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 0.8069 0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 0.5036 -0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1898 -0.8764 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -1.5330 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0473 -2.1897 1.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2560 -2.1580 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2908 -3.0078 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 -4.3755 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -5.2793 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 -4.9795 2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 -3.3724 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 -3.8475 -0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9308 -3.1886 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -3.6691 -0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1485 -2.5381 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5110 -2.6559 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -2.9455 2.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.2591 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -3.2970 -0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1251 -3.1271 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -2.8868 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6606 -2.2281 -1.4287 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0473 -2.3852 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 -0.7626 -1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1413 -0.5759 -2.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.6697 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1051 -5.5339 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 -4.5240 -0.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5936 -5.7316 -1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -3.7993 -1.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4877 -3.9339 -2.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -2.4925 -1.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2210 -2.7486 -1.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 1.1118 -1.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9404 0.6320 -2.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 2.6114 -1.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1715 3.2274 -1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 4.7482 1.7705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6767 5.6672 2.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 4.9953 1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0433 4.0533 2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 4.0580 -1.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 4.1750 -2.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 2.6042 -1.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8790 2.3214 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 -6.1076 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6104 -5.2625 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1317 -5.4737 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7465 -1.3506 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 -1.1545 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -2.4796 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 0.4211 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 1.9203 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 2.7460 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 4.0969 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 2.5490 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 5.1245 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 3.4676 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 4.1784 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 7.0452 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 5.8856 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 7.1196 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 8.4546 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 5.0392 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 4.0196 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 2.4008 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 2.1792 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 3.4656 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6850 1.3917 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 0.9292 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 -0.7674 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -1.4778 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 -2.2758 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6928 -1.1101 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9673 -6.2256 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8322 -5.5550 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0030 -4.7962 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -4.9116 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -4.3043 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -1.6128 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -3.3545 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -1.6564 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -3.9213 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 -3.2195 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -3.8270 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -2.6920 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -3.2535 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -0.2921 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 -0.6371 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -5.1040 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -6.2217 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.9589 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -6.4411 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -4.6769 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -4.3589 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 -1.9711 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7636 -1.9207 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 0.9046 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 0.4040 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 2.8575 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 2.5955 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 3.7459 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 6.0822 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 5.9905 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 3.6556 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 4.6440 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 4.8801 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 2.0261 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 1.9454 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
18 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 2 0
32 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
29 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
22 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
15 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 17 1 0
63 24 1 0
59 31 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 1
8 79 1 1
10 80 1 6
11 81 1 1
12 82 1 0
12 83 1 0
13 84 1 0
15 85 1 1
17 86 1 6
18 87 1 1
19 88 1 0
19 89 1 0
20 90 1 0
22 91 1 1
24 92 1 1
25 93 1 1
26 94 1 0
26 95 1 0
27 96 1 0
29 97 1 1
31 98 1 1
32 99 1 1
33100 1 0
33101 1 0
36102 1 0
36103 1 0
36104 1 0
39105 1 1
41106 1 1
42107 1 1
43108 1 0
43109 1 0
44110 1 0
46111 1 6
48112 1 6
49113 1 6
50114 1 0
51115 1 6
52116 1 0
53117 1 1
54118 1 0
55119 1 6
56120 1 0
57121 1 1
58122 1 0
59123 1 6
60124 1 0
61125 1 1
62126 1 0
63127 1 6
64128 1 0
65129 1 1
66130 1 0
67131 1 1
68132 1 0
69133 1 6
70134 1 0
71135 1 6
72136 1 0
M END
PDB for NP0014816 (6-O-diacetyl(A,C)-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 7.734 -5.324 1.838 0.00 0.00 C+0 HETATM 2 C UNK 0 7.010 -4.022 1.905 0.00 0.00 C+0 HETATM 3 O UNK 0 6.308 -3.802 2.917 0.00 0.00 O+0 HETATM 4 O UNK 0 7.089 -3.085 0.917 0.00 0.00 O+0 HETATM 5 C UNK 0 6.443 -1.852 0.908 0.00 0.00 C+0 HETATM 6 C UNK 0 4.973 -1.978 0.958 0.00 0.00 C+0 HETATM 7 O UNK 0 4.286 -0.784 0.942 0.00 0.00 O+0 HETATM 8 C UNK 0 4.499 -0.030 -0.195 0.00 0.00 C+0 HETATM 9 O UNK 0 3.591 1.010 -0.182 0.00 0.00 O+0 HETATM 10 C UNK 0 4.113 2.212 -0.697 0.00 0.00 C+0 HETATM 11 C UNK 0 4.266 3.178 0.397 0.00 0.00 C+0 HETATM 12 C UNK 0 5.758 3.461 0.637 0.00 0.00 C+0 HETATM 13 O UNK 0 5.918 4.220 1.800 0.00 0.00 O+0 HETATM 14 O UNK 0 3.661 4.392 0.270 0.00 0.00 O+0 HETATM 15 C UNK 0 2.474 4.369 -0.416 0.00 0.00 C+0 HETATM 16 O UNK 0 1.718 5.501 -0.302 0.00 0.00 O+0 HETATM 17 C UNK 0 0.412 5.143 -0.006 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.597 6.152 -0.450 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.299 6.693 -1.836 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.223 7.683 -2.162 0.00 0.00 O+0 HETATM 21 O UNK 0 -1.842 5.620 -0.411 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.137 4.761 0.594 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.279 3.478 0.052 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.611 3.078 -0.014 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.988 2.126 1.070 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.444 2.396 1.468 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.737 1.665 2.614 0.00 0.00 O+0 HETATM 28 O UNK 0 -3.762 0.807 0.812 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.276 0.504 -0.431 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.190 -0.876 -0.566 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.327 -1.533 -0.150 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.047 -2.190 1.185 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.256 -2.158 2.087 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.291 -3.008 1.782 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.170 -4.375 1.808 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.324 -5.279 1.459 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.115 -4.979 2.117 0.00 0.00 O+0 HETATM 38 O UNK 0 -3.418 -3.372 1.119 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.048 -3.848 -0.106 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.931 -3.189 -0.619 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.750 -3.669 -0.014 0.00 0.00 C+0 HETATM 42 C UNK 0 0.149 -2.538 0.435 0.00 0.00 C+0 HETATM 43 C UNK 0 0.511 -2.656 1.897 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.662 -2.946 2.602 0.00 0.00 O+0 HETATM 45 O UNK 0 1.187 -2.259 -0.397 0.00 0.00 O+0 HETATM 46 C UNK 0 2.105 -3.297 -0.598 0.00 0.00 C+0 HETATM 47 O UNK 0 3.125 -3.127 0.250 0.00 0.00 O+0 HETATM 48 C UNK 0 4.384 -2.887 -0.135 0.00 0.00 C+0 HETATM 49 C UNK 0 4.661 -2.228 -1.429 0.00 0.00 C+0 HETATM 50 O UNK 0 6.047 -2.385 -1.678 0.00 0.00 O+0 HETATM 51 C UNK 0 4.376 -0.763 -1.484 0.00 0.00 C+0 HETATM 52 O UNK 0 3.141 -0.576 -2.106 0.00 0.00 O+0 HETATM 53 C UNK 0 1.427 -4.670 -0.478 0.00 0.00 C+0 HETATM 54 O UNK 0 2.105 -5.534 -1.369 0.00 0.00 O+0 HETATM 55 C UNK 0 0.034 -4.524 -0.984 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.594 -5.732 -1.249 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.115 -3.799 -1.159 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.488 -3.934 -2.399 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.863 -2.493 -1.181 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.221 -2.749 -1.001 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.207 1.112 -1.462 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.940 0.632 -2.746 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.004 2.611 -1.401 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.172 3.227 -1.851 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.228 4.748 1.771 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.677 5.667 2.737 0.00 0.00 O+0 HETATM 67 C UNK 0 0.204 4.995 1.499 0.00 0.00 C+0 HETATM 68 O UNK 0 1.043 4.053 2.055 0.00 0.00 O+0 HETATM 69 C UNK 0 2.859 4.058 -1.869 0.00 0.00 C+0 HETATM 70 O UNK 0 1.758 4.175 -2.705 0.00 0.00 O+0 HETATM 71 C UNK 0 3.265 2.604 -1.849 0.00 0.00 C+0 HETATM 72 O UNK 0 3.879 2.321 -3.084 0.00 0.00 O+0 HETATM 73 H UNK 0 7.012 -6.108 2.147 0.00 0.00 H+0 HETATM 74 H UNK 0 8.610 -5.263 2.506 0.00 0.00 H+0 HETATM 75 H UNK 0 8.132 -5.474 0.815 0.00 0.00 H+0 HETATM 76 H UNK 0 6.747 -1.351 1.879 0.00 0.00 H+0 HETATM 77 H UNK 0 6.824 -1.155 0.136 0.00 0.00 H+0 HETATM 78 H UNK 0 4.684 -2.480 1.915 0.00 0.00 H+0 HETATM 79 H UNK 0 5.526 0.421 -0.082 0.00 0.00 H+0 HETATM 80 H UNK 0 5.122 1.920 -1.113 0.00 0.00 H+0 HETATM 81 H UNK 0 3.918 2.746 1.383 0.00 0.00 H+0 HETATM 82 H UNK 0 6.088 4.097 -0.209 0.00 0.00 H+0 HETATM 83 H UNK 0 6.358 2.549 0.641 0.00 0.00 H+0 HETATM 84 H UNK 0 6.276 5.125 1.610 0.00 0.00 H+0 HETATM 85 H UNK 0 1.905 3.468 -0.043 0.00 0.00 H+0 HETATM 86 H UNK 0 0.170 4.178 -0.504 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.559 7.045 0.233 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.434 5.886 -2.603 0.00 0.00 H+0 HETATM 89 H UNK 0 0.702 7.120 -1.932 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.160 8.455 -1.516 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.162 5.039 0.983 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.212 4.020 0.161 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.393 2.401 1.975 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.128 2.179 0.625 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.578 3.466 1.728 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.685 1.392 2.550 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.276 0.929 -0.567 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.111 -0.767 0.028 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.321 -1.478 1.698 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.876 -2.276 3.134 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.693 -1.110 2.098 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.967 -6.226 1.002 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.832 -5.555 2.406 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.003 -4.796 0.739 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.752 -4.912 0.013 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.061 -4.304 0.828 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.507 -1.613 0.394 0.00 0.00 H+0 HETATM 108 H UNK 0 1.307 -3.354 2.129 0.00 0.00 H+0 HETATM 109 H UNK 0 0.844 -1.656 2.306 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.699 -3.921 2.806 0.00 0.00 H+0 HETATM 111 H UNK 0 2.345 -3.220 -1.694 0.00 0.00 H+0 HETATM 112 H UNK 0 4.988 -3.827 -0.095 0.00 0.00 H+0 HETATM 113 H UNK 0 4.191 -2.692 -2.319 0.00 0.00 H+0 HETATM 114 H UNK 0 6.236 -3.253 -2.110 0.00 0.00 H+0 HETATM 115 H UNK 0 5.118 -0.292 -2.196 0.00 0.00 H+0 HETATM 116 H UNK 0 3.228 -0.637 -3.106 0.00 0.00 H+0 HETATM 117 H UNK 0 1.518 -5.104 0.514 0.00 0.00 H+0 HETATM 118 H UNK 0 2.622 -6.222 -0.880 0.00 0.00 H+0 HETATM 119 H UNK 0 0.071 -3.959 -1.946 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.360 -6.441 -0.613 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.795 -4.677 -1.063 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.097 -4.359 -3.053 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.780 -1.971 -2.167 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.764 -1.921 -1.046 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.268 0.905 -1.216 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.784 0.404 -3.199 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.197 2.857 -2.126 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.810 2.595 -2.231 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.323 3.746 2.261 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.504 6.082 2.420 0.00 0.00 H+0 HETATM 131 H UNK 0 0.522 5.990 1.929 0.00 0.00 H+0 HETATM 132 H UNK 0 0.588 3.656 2.839 0.00 0.00 H+0 HETATM 133 H UNK 0 3.727 4.644 -2.185 0.00 0.00 H+0 HETATM 134 H UNK 0 1.869 4.880 -3.364 0.00 0.00 H+0 HETATM 135 H UNK 0 2.294 2.026 -1.877 0.00 0.00 H+0 HETATM 136 H UNK 0 3.266 1.945 -3.735 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 14 81 CONECT 12 11 13 82 83 CONECT 13 12 84 CONECT 14 11 15 CONECT 15 14 16 69 85 CONECT 16 15 17 CONECT 17 16 18 67 86 CONECT 18 17 19 21 87 CONECT 19 18 20 88 89 CONECT 20 19 90 CONECT 21 18 22 CONECT 22 21 23 65 91 CONECT 23 22 24 CONECT 24 23 25 63 92 CONECT 25 24 26 28 93 CONECT 26 25 27 94 95 CONECT 27 26 96 CONECT 28 25 29 CONECT 29 28 30 61 97 CONECT 30 29 31 CONECT 31 30 32 59 98 CONECT 32 31 33 38 99 CONECT 33 32 34 100 101 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 102 103 104 CONECT 37 35 CONECT 38 32 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 31 123 CONECT 60 59 124 CONECT 61 29 62 63 125 CONECT 62 61 126 CONECT 63 61 64 24 127 CONECT 64 63 128 CONECT 65 22 66 67 129 CONECT 66 65 130 CONECT 67 65 68 17 131 CONECT 68 67 132 CONECT 69 15 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 13 CONECT 85 15 CONECT 86 17 CONECT 87 18 CONECT 88 19 CONECT 89 19 CONECT 90 20 CONECT 91 22 CONECT 92 24 CONECT 93 25 CONECT 94 26 CONECT 95 26 CONECT 96 27 CONECT 97 29 CONECT 98 31 CONECT 99 32 CONECT 100 33 CONECT 101 33 CONECT 102 36 CONECT 103 36 CONECT 104 36 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 NP0014816 (6-O-diacetyl(A,C)-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])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H] INCHI for NP0014816 (6-O-diacetyl(A,C)-α-cyclodextrin)InChI=1S/C40H64O32/c1-9(45)59-7-15-33-22(52)28(58)40(66-15)70-32-14(6-44)64-38(26(56)20(32)50)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)69-31-13(5-43)62-36(24(54)18(31)48)67-29-11(3-41)61-35(23(53)17(29)47)68-30-12(4-42)63-37(71-33)25(55)19(30)49/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 NP0014816 (6-O-diacetyl(A,C)-α-cyclodextrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H64O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1056.9200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1056.33807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-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,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15-[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-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](COC(C)=O)OC(O[C@@H]7[C@@H](CO)OC(O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H64O32/c1-9(45)59-7-15-33-22(52)28(58)40(66-15)70-32-14(6-44)64-38(26(56)20(32)50)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)69-31-13(5-43)62-36(24(54)18(31)48)67-29-11(3-41)61-35(23(53)17(29)47)68-30-12(4-42)63-37(71-33)25(55)19(30)49/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 | GZKGLPMRRGJCSZ-YNDJXNPESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683721 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
