Showing NP-Card for 6-O-triacetyl(A,B,C)-α-cyclodextrin (NP0014819)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:52:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014819 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6-O-triacetyl(A,B,C)-α-cyclodextrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-O-triacetyl(A,B,C)-α-cyclodextrin is found in Anabaena sp. XSPORK2A. Based on a literature review very few articles have been published on 6-O-triacetyl(A,B,C)-alpha-cyclodextrin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)
Mrv1652307042107083D
141147 0 0 0 0 999 V2000
6.7001 -5.5718 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -4.8458 3.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -4.9473 4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -4.0362 2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -3.2971 2.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6139 -2.5479 1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7129 -1.7566 0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -1.0777 -0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8698 0.2636 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 1.0051 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1704 2.3782 -0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9557 2.0573 -2.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3238 3.2394 -2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 3.0626 -3.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 4.2132 -4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3627 1.9108 -4.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 3.0595 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 3.4925 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0028 3.3633 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 4.4484 0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7757 3.9369 1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4178 5.0040 2.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3859 5.6129 3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 6.6384 3.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 7.3231 4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4075 1.3628 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 4.4210 -4.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 5.1008 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 3.8997 -5.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 4.5749 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3102 7.1888 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 7.0440 5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 8.4212 4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 4.7075 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3943 2.5299 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8299 -5.1865 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 -4.6147 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -3.7509 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 -4.3628 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -1.4365 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -1.5397 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.8555 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -5.1104 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 -2.4138 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 -3.3115 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 -3.2231 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 -4.2940 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 -1.3547 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -0.6850 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0837 1.1066 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8585 1.8187 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 3.5242 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5395 5.4425 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 6.9555 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 2.8904 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 4.3955 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 0.9399 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.5019 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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M END
3D MOL for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)
RDKit 3D
141147 0 0 0 0 0 0 0 0999 V2000
6.7001 -5.5718 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -4.8458 3.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -4.9473 4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -4.0362 2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -3.2971 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -2.5479 1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7129 -1.7566 0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -1.0777 -0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8698 0.2636 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 1.0051 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1704 2.3782 -0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9557 2.0573 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 3.2394 -2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 3.0626 -3.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 4.2132 -4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3627 1.9108 -4.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 3.0595 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 3.4925 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0028 3.3633 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 4.4484 0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7757 3.9369 1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4178 5.0040 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 5.6129 3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 6.6384 3.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 7.3231 4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 7.0144 4.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 3.2545 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 4.1310 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2074 3.5252 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 2.3425 -0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5641 1.8268 -1.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7321 1.7926 -3.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 1.2648 -4.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 0.5412 -1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3274 -4.5330 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1786 -3.6152 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 -3.6100 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3651 -3.2301 -1.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0953 -1.7207 -1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2015 -3.7151 0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8683 2.7903 1.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1320 1.3274 1.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 0.6924 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4187 -5.3919 3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 -5.2633 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4530 -6.6537 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -3.9218 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 -2.5265 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 -1.9060 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9523 -1.3448 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.6835 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 2.8780 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9066 1.5497 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 1.3628 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 4.4210 -4.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 5.1008 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 3.8997 -5.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 4.5749 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 5.0238 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 3.1853 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 5.8316 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 4.5046 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 7.1888 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 7.0440 5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 8.4212 4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 4.7075 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 1.5539 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 2.5299 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 1.1707 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 2.8401 -3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 1.7621 -4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9220 0.5610 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.0191 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 -3.4292 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 -3.8923 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 -2.4941 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.8661 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -4.9645 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -4.4963 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 -6.3526 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 -7.4729 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 -6.0027 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -7.9017 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 -5.1865 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 -4.6147 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -3.7509 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 -4.3628 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -1.4365 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -1.5397 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.8555 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -5.1104 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 -2.4138 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 -3.3115 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 -3.2231 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 -4.2940 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 -1.3547 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -0.6850 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0837 1.1066 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8585 1.8187 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 3.5242 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 2.5656 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 6.0764 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 3.7644 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 5.4425 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 6.9555 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 2.8904 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 4.3955 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 0.9399 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.5019 2.1720 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
23 24 1 0
24 25 1 0
24 26 2 0
21 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
49 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
35 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
28 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
18 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
51 6 1 0
54 8 1 0
74 10 1 0
70 20 1 0
66 30 1 0
62 37 1 0
58 44 1 0
1 76 1 0
1 77 1 0
1 78 1 0
5 79 1 0
5 80 1 0
6 81 1 1
8 82 1 6
10 83 1 6
11 84 1 1
12 85 1 0
12 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
18 90 1 1
20 91 1 1
21 92 1 1
22 93 1 0
22 94 1 0
25 95 1 0
25 96 1 0
25 97 1 0
28 98 1 1
30 99 1 1
31100 1 6
32101 1 0
32102 1 0
33103 1 0
35104 1 6
37105 1 6
38106 1 1
39107 1 0
39108 1 0
40109 1 0
42110 1 6
44111 1 6
45112 1 1
46113 1 0
46114 1 0
47115 1 0
49116 1 1
51117 1 1
52118 1 6
53119 1 0
54120 1 6
55121 1 0
56122 1 1
57123 1 0
58124 1 1
59125 1 0
60126 1 1
61127 1 0
62128 1 1
63129 1 0
64130 1 1
65131 1 0
66132 1 1
67133 1 0
68134 1 6
69135 1 0
70136 1 6
71137 1 0
72138 1 1
73139 1 0
74140 1 1
75141 1 0
M END
3D SDF for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)
Mrv1652307042107083D
141147 0 0 0 0 999 V2000
6.7001 -5.5718 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -4.8458 3.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -4.9473 4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -4.0362 2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -3.2971 2.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6139 -2.5479 1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7129 -1.7566 0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -1.0777 -0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8698 0.2636 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 1.0051 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1704 2.3782 -0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9557 2.0573 -2.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3238 3.2394 -2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 3.0626 -3.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 4.2132 -4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3627 1.9108 -4.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 3.0595 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 3.4925 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0028 3.3633 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 4.4484 0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7757 3.9369 1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4178 5.0040 2.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3859 5.6129 3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 6.6384 3.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 7.3231 4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 7.0144 4.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 3.2545 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 4.1310 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2074 3.5252 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 2.3425 -0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5641 1.8268 -1.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7321 1.7926 -3.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5227 1.2648 -4.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 0.5412 -1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 0.4853 -0.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9741 -0.7928 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -1.5178 -0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0671 -2.8794 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7593 -2.8353 -2.1261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0869 -2.1351 -3.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -3.4776 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 -4.0898 0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3400 -4.6681 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 -4.5583 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5285 -5.7090 -0.6536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9191 -6.5898 -1.8502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2190 -7.0703 -1.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 -5.2866 -0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -4.5330 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1786 -3.6152 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 -3.6100 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3651 -3.2301 -1.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6907 -3.4722 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -1.7207 -1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7352 -1.5974 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 -3.7151 0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5419 -4.5085 1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -3.3091 -0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1076 -3.2028 -1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -3.2021 1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1117 -3.6697 2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 -1.7659 1.1648 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0486 -0.9817 1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 1.5940 0.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0828 2.4112 0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 2.4357 0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0465 2.2472 1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 5.1111 -0.9546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4442 4.6837 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 5.4254 -0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1416 6.7425 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 2.7903 1.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9376 3.4376 1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 1.3274 1.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 0.6924 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4187 -5.3919 3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 -5.2633 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4530 -6.6537 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -3.9218 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 -2.5265 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 -1.9060 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9523 -1.3448 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.6835 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 2.8780 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9066 1.5497 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 1.3628 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 4.4210 -4.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 5.1008 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 3.8997 -5.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 4.5749 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 5.0238 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 3.1853 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 5.8316 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 4.5046 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 7.1888 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 7.0440 5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 8.4212 4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 4.7075 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 1.5539 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 2.5299 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 1.1707 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 2.8401 -3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 1.7621 -4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9220 0.5610 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.0191 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 -3.4292 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 -3.8923 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 -2.4941 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.8661 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -4.9645 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -4.4963 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 -6.3526 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 -7.4729 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 -6.0027 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -7.9017 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 -5.1865 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 -4.6147 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -3.7509 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 -4.3628 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -1.4365 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -1.5397 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.8555 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -5.1104 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 -2.4138 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 -3.3115 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 -3.2231 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 -4.2940 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 -1.3547 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -0.6850 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0837 1.1066 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8585 1.8187 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 3.5242 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 2.5656 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 6.0764 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 3.7644 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 5.4425 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 6.9555 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 2.8904 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 4.3955 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 0.9399 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.5019 2.1720 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
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
35 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
28 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
18 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
51 6 1 0 0 0 0
54 8 1 0 0 0 0
74 10 1 0 0 0 0
70 20 1 0 0 0 0
66 30 1 0 0 0 0
62 37 1 0 0 0 0
58 44 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 1 0 0 0
8 82 1 6 0 0 0
10 83 1 6 0 0 0
11 84 1 1 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
18 90 1 1 0 0 0
20 91 1 1 0 0 0
21 92 1 1 0 0 0
22 93 1 0 0 0 0
22 94 1 0 0 0 0
25 95 1 0 0 0 0
25 96 1 0 0 0 0
25 97 1 0 0 0 0
28 98 1 1 0 0 0
30 99 1 1 0 0 0
31100 1 6 0 0 0
32101 1 0 0 0 0
32102 1 0 0 0 0
33103 1 0 0 0 0
35104 1 6 0 0 0
37105 1 6 0 0 0
38106 1 1 0 0 0
39107 1 0 0 0 0
39108 1 0 0 0 0
40109 1 0 0 0 0
42110 1 6 0 0 0
44111 1 6 0 0 0
45112 1 1 0 0 0
46113 1 0 0 0 0
46114 1 0 0 0 0
47115 1 0 0 0 0
49116 1 1 0 0 0
51117 1 1 0 0 0
52118 1 6 0 0 0
53119 1 0 0 0 0
54120 1 6 0 0 0
55121 1 0 0 0 0
56122 1 1 0 0 0
57123 1 0 0 0 0
58124 1 1 0 0 0
59125 1 0 0 0 0
60126 1 1 0 0 0
61127 1 0 0 0 0
62128 1 1 0 0 0
63129 1 0 0 0 0
64130 1 1 0 0 0
65131 1 0 0 0 0
66132 1 1 0 0 0
67133 1 0 0 0 0
68134 1 6 0 0 0
69135 1 0 0 0 0
70136 1 6 0 0 0
71137 1 0 0 0 0
72138 1 1 0 0 0
73139 1 0 0 0 0
74140 1 1 0 0 0
75141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014819
> <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])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/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+/m1/s1
> <INCHI_KEY>
WHFOCKDBMPPPNF-YFUQKLGGSA-N
> <FORMULA>
C42H66O33
> <MOLECULAR_WEIGHT>
1098.957
> <EXACT_MASS>
1098.348634585
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
102.41952072162003
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
> <ALOGPS_LOGP>
-1.57
> <JCHEM_LOGP>
-9.301637643
> <ALOGPS_LOGS>
-0.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.939017334831206
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55961834573038
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685506856543663
> <JCHEM_POLAR_SURFACE_AREA>
493.1100000000001
> <JCHEM_REFRACTIVITY>
221.93430000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)
RDKit 3D
141147 0 0 0 0 0 0 0 0999 V2000
6.7001 -5.5718 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -4.8458 3.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -4.9473 4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -4.0362 2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -3.2971 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -2.5479 1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7129 -1.7566 0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -1.0777 -0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8698 0.2636 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 1.0051 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1704 2.3782 -0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9557 2.0573 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 3.2394 -2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 3.0626 -3.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 4.2132 -4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3627 1.9108 -4.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 3.0595 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 3.4925 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0028 3.3633 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 4.4484 0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7757 3.9369 1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4178 5.0040 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 5.6129 3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 6.6384 3.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 7.3231 4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 7.0144 4.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 3.2545 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 4.1310 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2074 3.5252 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 2.3425 -0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5641 1.8268 -1.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7321 1.7926 -3.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 1.2648 -4.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 0.5412 -1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 0.4853 -0.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9741 -0.7928 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -1.5178 -0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0671 -2.8794 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7593 -2.8353 -2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 -2.1351 -3.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -3.4776 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 -4.0898 0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3400 -4.6681 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 -4.5583 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5285 -5.7090 -0.6536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9191 -6.5898 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 -7.0703 -1.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 -5.2866 -0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -4.5330 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1786 -3.6152 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 -3.6100 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3651 -3.2301 -1.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6907 -3.4722 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -1.7207 -1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7352 -1.5974 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 -3.7151 0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5419 -4.5085 1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -3.3091 -0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1076 -3.2028 -1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -3.2021 1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1117 -3.6697 2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 -1.7659 1.1648 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0486 -0.9817 1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 1.5940 0.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0828 2.4112 0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 2.4357 0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0465 2.2472 1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 5.1111 -0.9546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4442 4.6837 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 5.4254 -0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1416 6.7425 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 2.7903 1.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9376 3.4376 1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 1.3274 1.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 0.6924 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4187 -5.3919 3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 -5.2633 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4530 -6.6537 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -3.9218 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 -2.5265 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 -1.9060 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9523 -1.3448 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.6835 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 2.8780 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9066 1.5497 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 1.3628 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 4.4210 -4.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 5.1008 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 3.8997 -5.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 4.5749 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 5.0238 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 3.1853 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 5.8316 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 4.5046 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 7.1888 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 7.0440 5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 8.4212 4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 4.7075 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 1.5539 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 2.5299 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 1.1707 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 2.8401 -3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 1.7621 -4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9220 0.5610 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.0191 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 -3.4292 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 -3.8923 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 -2.4941 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.8661 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -4.9645 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -4.4963 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 -6.3526 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 -7.4729 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 -6.0027 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -7.9017 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 -5.1865 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 -4.6147 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -3.7509 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 -4.3628 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -1.4365 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -1.5397 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.8555 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -5.1104 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 -2.4138 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 -3.3115 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 -3.2231 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 -4.2940 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 -1.3547 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -0.6850 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0837 1.1066 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8585 1.8187 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 3.5242 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 2.5656 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 6.0764 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 3.7644 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 5.4425 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 6.9555 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 2.8904 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 4.3955 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 0.9399 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.5019 2.1720 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
23 24 1 0
24 25 1 0
24 26 2 0
21 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
49 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
35 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
28 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
18 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
51 6 1 0
54 8 1 0
74 10 1 0
70 20 1 0
66 30 1 0
62 37 1 0
58 44 1 0
1 76 1 0
1 77 1 0
1 78 1 0
5 79 1 0
5 80 1 0
6 81 1 1
8 82 1 6
10 83 1 6
11 84 1 1
12 85 1 0
12 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
18 90 1 1
20 91 1 1
21 92 1 1
22 93 1 0
22 94 1 0
25 95 1 0
25 96 1 0
25 97 1 0
28 98 1 1
30 99 1 1
31100 1 6
32101 1 0
32102 1 0
33103 1 0
35104 1 6
37105 1 6
38106 1 1
39107 1 0
39108 1 0
40109 1 0
42110 1 6
44111 1 6
45112 1 1
46113 1 0
46114 1 0
47115 1 0
49116 1 1
51117 1 1
52118 1 6
53119 1 0
54120 1 6
55121 1 0
56122 1 1
57123 1 0
58124 1 1
59125 1 0
60126 1 1
61127 1 0
62128 1 1
63129 1 0
64130 1 1
65131 1 0
66132 1 1
67133 1 0
68134 1 6
69135 1 0
70136 1 6
71137 1 0
72138 1 1
73139 1 0
74140 1 1
75141 1 0
M END
PDB for NP0014819 (6-O-triacetyl(A,B,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 6.700 -5.572 3.089 0.00 0.00 C+0 HETATM 2 C UNK 0 5.424 -4.846 3.299 0.00 0.00 C+0 HETATM 3 O UNK 0 4.774 -4.947 4.349 0.00 0.00 O+0 HETATM 4 O UNK 0 4.949 -4.036 2.298 0.00 0.00 O+0 HETATM 5 C UNK 0 3.738 -3.297 2.398 0.00 0.00 C+0 HETATM 6 C UNK 0 3.614 -2.548 1.060 0.00 0.00 C+0 HETATM 7 O UNK 0 4.713 -1.757 0.967 0.00 0.00 O+0 HETATM 8 C UNK 0 4.876 -1.078 -0.236 0.00 0.00 C+0 HETATM 9 O UNK 0 4.870 0.264 -0.166 0.00 0.00 O+0 HETATM 10 C UNK 0 3.757 1.005 -0.197 0.00 0.00 C+0 HETATM 11 C UNK 0 4.170 2.378 -0.773 0.00 0.00 C+0 HETATM 12 C UNK 0 4.956 2.057 -2.026 0.00 0.00 C+0 HETATM 13 O UNK 0 5.324 3.239 -2.724 0.00 0.00 O+0 HETATM 14 C UNK 0 6.051 3.063 -3.895 0.00 0.00 C+0 HETATM 15 C UNK 0 6.505 4.213 -4.730 0.00 0.00 C+0 HETATM 16 O UNK 0 6.363 1.911 -4.308 0.00 0.00 O+0 HETATM 17 O UNK 0 3.011 3.059 -1.038 0.00 0.00 O+0 HETATM 18 C UNK 0 2.398 3.493 0.103 0.00 0.00 C+0 HETATM 19 O UNK 0 1.003 3.363 0.002 0.00 0.00 O+0 HETATM 20 C UNK 0 0.350 4.448 0.581 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.776 3.937 1.416 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.418 5.004 2.265 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.386 5.613 3.057 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.721 6.638 3.934 0.00 0.00 C+0 HETATM 25 C UNK 0 0.265 7.323 4.787 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.926 7.014 4.017 0.00 0.00 O+0 HETATM 27 O UNK 0 -1.655 3.255 0.597 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.351 4.131 -0.186 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.207 3.525 -1.089 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.768 2.342 -0.685 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.564 1.827 -1.870 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.732 1.793 -3.127 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.523 1.265 -4.136 0.00 0.00 O+0 HETATM 34 O UNK 0 -4.961 0.541 -1.555 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.946 0.485 -0.595 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.974 -0.793 -0.040 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.826 -1.518 -0.183 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.067 -2.879 -0.800 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.759 -2.835 -2.126 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.087 -2.135 -3.098 0.00 0.00 O+0 HETATM 41 O UNK 0 -3.802 -3.478 -0.881 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.593 -4.090 0.345 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.340 -4.668 0.457 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.548 -4.558 -0.663 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.529 -5.709 -0.654 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.919 -6.590 -1.850 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.219 -7.070 -1.700 0.00 0.00 O+0 HETATM 48 O UNK 0 0.752 -5.287 -0.887 0.00 0.00 O+0 HETATM 49 C UNK 0 1.327 -4.533 0.121 0.00 0.00 C+0 HETATM 50 O UNK 0 2.179 -3.615 -0.481 0.00 0.00 O+0 HETATM 51 C UNK 0 3.467 -3.610 0.002 0.00 0.00 C+0 HETATM 52 C UNK 0 4.365 -3.230 -1.188 0.00 0.00 C+0 HETATM 53 O UNK 0 5.691 -3.472 -0.920 0.00 0.00 O+0 HETATM 54 C UNK 0 4.095 -1.721 -1.358 0.00 0.00 C+0 HETATM 55 O UNK 0 2.735 -1.597 -1.259 0.00 0.00 O+0 HETATM 56 C UNK 0 0.202 -3.715 0.753 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.542 -4.508 1.656 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.677 -3.309 -0.441 0.00 0.00 C+0 HETATM 59 O UNK 0 0.108 -3.203 -1.595 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.955 -3.202 1.482 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.112 -3.670 2.152 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.183 -1.766 1.165 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.049 -0.982 1.263 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.931 1.594 0.397 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.083 2.411 0.272 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.712 2.436 0.461 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.046 2.247 1.699 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.531 5.111 -0.955 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.444 4.684 -2.300 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.194 5.425 -0.420 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.142 6.742 0.095 0.00 0.00 O+0 HETATM 72 C UNK 0 2.868 2.790 1.354 0.00 0.00 C+0 HETATM 73 O UNK 0 3.938 3.438 1.973 0.00 0.00 O+0 HETATM 74 C UNK 0 3.132 1.327 1.137 0.00 0.00 C+0 HETATM 75 O UNK 0 1.872 0.692 1.244 0.00 0.00 O+0 HETATM 76 H UNK 0 7.419 -5.392 3.925 0.00 0.00 H+0 HETATM 77 H UNK 0 7.190 -5.263 2.167 0.00 0.00 H+0 HETATM 78 H UNK 0 6.453 -6.654 2.994 0.00 0.00 H+0 HETATM 79 H UNK 0 2.874 -3.922 2.605 0.00 0.00 H+0 HETATM 80 H UNK 0 3.804 -2.527 3.180 0.00 0.00 H+0 HETATM 81 H UNK 0 2.720 -1.906 1.057 0.00 0.00 H+0 HETATM 82 H UNK 0 5.952 -1.345 -0.512 0.00 0.00 H+0 HETATM 83 H UNK 0 2.937 0.684 -0.865 0.00 0.00 H+0 HETATM 84 H UNK 0 4.867 2.878 -0.088 0.00 0.00 H+0 HETATM 85 H UNK 0 5.907 1.550 -1.764 0.00 0.00 H+0 HETATM 86 H UNK 0 4.407 1.363 -2.696 0.00 0.00 H+0 HETATM 87 H UNK 0 7.563 4.421 -4.449 0.00 0.00 H+0 HETATM 88 H UNK 0 5.889 5.101 -4.563 0.00 0.00 H+0 HETATM 89 H UNK 0 6.512 3.900 -5.802 0.00 0.00 H+0 HETATM 90 H UNK 0 2.603 4.575 0.234 0.00 0.00 H+0 HETATM 91 H UNK 0 1.107 5.024 1.190 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.362 3.185 2.135 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.868 5.832 1.709 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.096 4.505 2.986 0.00 0.00 H+0 HETATM 95 H UNK 0 1.310 7.189 4.436 0.00 0.00 H+0 HETATM 96 H UNK 0 0.176 7.044 5.859 0.00 0.00 H+0 HETATM 97 H UNK 0 0.070 8.421 4.738 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.036 4.707 0.505 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.999 1.554 -0.473 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.394 2.530 -2.028 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.826 1.171 -2.966 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.490 2.840 -3.423 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.390 1.762 -4.144 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.922 0.561 -1.166 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.075 -1.019 -0.865 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.724 -3.429 -0.086 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.837 -3.892 -2.476 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.798 -2.494 -1.970 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.196 -1.866 -2.767 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.313 -4.965 0.354 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.099 -4.496 -1.600 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.651 -6.353 0.230 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.247 -7.473 -1.841 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.793 -6.003 -2.786 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.184 -7.902 -1.143 0.00 0.00 H+0 HETATM 116 H UNK 0 1.830 -5.186 0.855 0.00 0.00 H+0 HETATM 117 H UNK 0 3.740 -4.615 0.368 0.00 0.00 H+0 HETATM 118 H UNK 0 3.971 -3.751 -2.077 0.00 0.00 H+0 HETATM 119 H UNK 0 5.756 -4.363 -0.482 0.00 0.00 H+0 HETATM 120 H UNK 0 4.527 -1.437 -2.325 0.00 0.00 H+0 HETATM 121 H UNK 0 2.377 -1.540 -2.199 0.00 0.00 H+0 HETATM 122 H UNK 0 0.544 -2.856 1.319 0.00 0.00 H+0 HETATM 123 H UNK 0 0.103 -5.110 2.145 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.260 -2.414 -0.253 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.439 -3.312 -2.405 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.165 -3.223 2.293 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.882 -4.294 2.859 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.872 -1.355 1.964 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.797 -0.685 0.356 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.084 1.107 1.409 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.859 1.819 0.493 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.023 3.524 0.515 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.657 2.566 2.425 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.114 6.076 -1.022 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.123 3.764 -2.373 0.00 0.00 H+0 HETATM 136 H UNK 0 0.540 5.442 -1.274 0.00 0.00 H+0 HETATM 137 H UNK 0 0.753 6.955 0.428 0.00 0.00 H+0 HETATM 138 H UNK 0 2.015 2.890 2.091 0.00 0.00 H+0 HETATM 139 H UNK 0 3.934 4.396 1.794 0.00 0.00 H+0 HETATM 140 H UNK 0 3.736 0.940 1.983 0.00 0.00 H+0 HETATM 141 H UNK 0 1.646 0.502 2.172 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 79 80 CONECT 6 5 7 51 81 CONECT 7 6 8 CONECT 8 7 9 54 82 CONECT 9 8 10 CONECT 10 9 11 74 83 CONECT 11 10 12 17 84 CONECT 12 11 13 85 86 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 87 88 89 CONECT 16 14 CONECT 17 11 18 CONECT 18 17 19 72 90 CONECT 19 18 20 CONECT 20 19 21 70 91 CONECT 21 20 22 27 92 CONECT 22 21 23 93 94 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 95 96 97 CONECT 26 24 CONECT 27 21 28 CONECT 28 27 29 68 98 CONECT 29 28 30 CONECT 30 29 31 66 99 CONECT 31 30 32 34 100 CONECT 32 31 33 101 102 CONECT 33 32 103 CONECT 34 31 35 CONECT 35 34 36 64 104 CONECT 36 35 37 CONECT 37 36 38 62 105 CONECT 38 37 39 41 106 CONECT 39 38 40 107 108 CONECT 40 39 109 CONECT 41 38 42 CONECT 42 41 43 60 110 CONECT 43 42 44 CONECT 44 43 45 58 111 CONECT 45 44 46 48 112 CONECT 46 45 47 113 114 CONECT 47 46 115 CONECT 48 45 49 CONECT 49 48 50 56 116 CONECT 50 49 51 CONECT 51 50 52 6 117 CONECT 52 51 53 54 118 CONECT 53 52 119 CONECT 54 52 55 8 120 CONECT 55 54 121 CONECT 56 49 57 58 122 CONECT 57 56 123 CONECT 58 56 59 44 124 CONECT 59 58 125 CONECT 60 42 61 62 126 CONECT 61 60 127 CONECT 62 60 63 37 128 CONECT 63 62 129 CONECT 64 35 65 66 130 CONECT 65 64 131 CONECT 66 64 67 30 132 CONECT 67 66 133 CONECT 68 28 69 70 134 CONECT 69 68 135 CONECT 70 68 71 20 136 CONECT 71 70 137 CONECT 72 18 73 74 138 CONECT 73 72 139 CONECT 74 72 75 10 140 CONECT 75 74 141 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 5 CONECT 80 5 CONECT 81 6 CONECT 82 8 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 15 CONECT 88 15 CONECT 89 15 CONECT 90 18 CONECT 91 20 CONECT 92 21 CONECT 93 22 CONECT 94 22 CONECT 95 25 CONECT 96 25 CONECT 97 25 CONECT 98 28 CONECT 99 30 CONECT 100 31 CONECT 101 32 CONECT 102 32 CONECT 103 33 CONECT 104 35 CONECT 105 37 CONECT 106 38 CONECT 107 39 CONECT 108 39 CONECT 109 40 CONECT 110 42 CONECT 111 44 CONECT 112 45 CONECT 113 46 CONECT 114 46 CONECT 115 47 CONECT 116 49 CONECT 117 51 CONECT 118 52 CONECT 119 53 CONECT 120 54 CONECT 121 55 CONECT 122 56 CONECT 123 57 CONECT 124 58 CONECT 125 59 CONECT 126 60 CONECT 127 61 CONECT 128 62 CONECT 129 63 CONECT 130 64 CONECT 131 65 CONECT 132 66 CONECT 133 67 CONECT 134 68 CONECT 135 69 CONECT 136 70 CONECT 137 71 CONECT 138 72 CONECT 139 73 CONECT 140 74 CONECT 141 75 MASTER 0 0 0 0 0 0 0 0 141 0 294 0 END SMILES for NP0014819 (6-O-triacetyl(A,B,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])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@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H] INCHI for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)InChI=1S/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+/m1/s1 3D Structure for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C42H66O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1098.9570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1098.34863 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC[C@H]1OC2O[C@@H]3[C@@H](CO)OC(O[C@@H]4[C@@H](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](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/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WHFOCKDBMPPPNF-YFUQKLGGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683722 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
