Showing NP-Card for 6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin (NP0014818)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:52:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin is found in Anabaena sp. XSPORK2A. It was first documented in 2015 (PMID: 26474830). Based on a literature review very few articles have been published on [(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-10,20,25-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-15,30-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]Dotetracontan-5-yl]methyl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)Mrv1652307042107083D 146152 0 0 0 0 999 V2000 8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 3.7790 1.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4837 -2.1766 1.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7496 -4.9474 1.5973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6447 -3.1217 1.6037 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1671 4.2859 -0.8306 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9173 6.0763 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -3.4410 -2.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9321 -4.6021 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -2.5159 -2.0762 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9874 -1.7880 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 5.7793 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5787 4.7347 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 4.0347 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 4.7535 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 3.4295 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 3.2406 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 0.1362 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -1.3853 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 -2.8957 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -2.9249 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -2.1755 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 0.2256 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9103 0.6657 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 1.2039 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -3.0158 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -3.5991 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -6.1016 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -5.7036 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -5.3259 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -3.8093 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -5.8195 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -2.4965 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 -2.6527 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 -2.8005 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -2.7811 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -7.0406 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -6.9558 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 -6.9742 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3428 -0.3098 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 1.8250 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 3.1274 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 5.1078 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 4.6409 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0925 2.8341 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 3.7090 -4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 4.4867 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 2.0595 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.9774 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 4.8657 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 6.0556 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 6.9533 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 5.9139 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 3.2583 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 1.8793 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 2.9997 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 2.1788 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 0.1759 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.1609 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 1.5313 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 3.4512 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 1.5045 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 2.7349 3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 3.8539 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 1.3023 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5474 0.9721 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1092 2.1622 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 -0.0741 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 0.2215 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -2.5187 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -2.6606 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -4.6989 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -7.0607 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -6.4593 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -5.1847 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -2.9083 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -4.4207 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -3.1770 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 -1.5391 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 38 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 52 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 45 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 35 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 25 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 18 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 54 6 1 0 0 0 0 57 8 1 0 0 0 0 77 10 1 0 0 0 0 73 20 1 0 0 0 0 69 27 1 0 0 0 0 65 37 1 0 0 0 0 61 47 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 5 82 1 0 0 0 0 5 83 1 0 0 0 0 6 84 1 6 0 0 0 8 85 1 1 0 0 0 10 86 1 1 0 0 0 11 87 1 1 0 0 0 12 88 1 0 0 0 0 12 89 1 0 0 0 0 15 90 1 0 0 0 0 15 91 1 0 0 0 0 15 92 1 0 0 0 0 18 93 1 1 0 0 0 20 94 1 6 0 0 0 21 95 1 6 0 0 0 22 96 1 0 0 0 0 22 97 1 0 0 0 0 23 98 1 0 0 0 0 25 99 1 1 0 0 0 27100 1 1 0 0 0 28101 1 6 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 32104 1 0 0 0 0 32105 1 0 0 0 0 32106 1 0 0 0 0 35107 1 6 0 0 0 37108 1 6 0 0 0 38109 1 6 0 0 0 39110 1 0 0 0 0 39111 1 0 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 45115 1 6 0 0 0 47116 1 1 0 0 0 48117 1 6 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 50120 1 0 0 0 0 52121 1 1 0 0 0 54122 1 1 0 0 0 55123 1 6 0 0 0 56124 1 0 0 0 0 57125 1 6 0 0 0 58126 1 0 0 0 0 59127 1 6 0 0 0 60128 1 0 0 0 0 61129 1 6 0 0 0 62130 1 0 0 0 0 63131 1 1 0 0 0 64132 1 0 0 0 0 65133 1 1 0 0 0 66134 1 0 0 0 0 67135 1 6 0 0 0 68136 1 0 0 0 0 69137 1 6 0 0 0 70138 1 0 0 0 0 71139 1 6 0 0 0 72140 1 0 0 0 0 73141 1 1 0 0 0 74142 1 0 0 0 0 75143 1 6 0 0 0 76144 1 0 0 0 0 77145 1 1 0 0 0 78146 1 0 0 0 0 M END 3D MOL for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)RDKit 3D 146152 0 0 0 0 0 0 0 0999 V2000 8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 3.7790 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4837 -2.1766 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7496 -4.9474 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6447 -3.1217 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1671 4.2859 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9173 6.0763 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -3.4410 -2.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9321 -4.6021 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -2.5159 -2.0762 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9874 -1.7880 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 5.7793 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5787 4.7347 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 4.0347 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 4.7535 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 3.4295 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 3.2406 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 0.1362 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -1.3853 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 -2.8957 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -2.9249 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -2.1755 1.9127 H 0 0 0 0 0 0 0 0 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25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 28 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 38 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 52 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 45 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 35 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 25 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 18 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 54 6 1 0 57 8 1 0 77 10 1 0 73 20 1 0 69 27 1 0 65 37 1 0 61 47 1 0 1 79 1 0 1 80 1 0 1 81 1 0 5 82 1 0 5 83 1 0 6 84 1 6 8 85 1 1 10 86 1 1 11 87 1 1 12 88 1 0 12 89 1 0 15 90 1 0 15 91 1 0 15 92 1 0 18 93 1 1 20 94 1 6 21 95 1 6 22 96 1 0 22 97 1 0 23 98 1 0 25 99 1 1 27100 1 1 28101 1 6 29102 1 0 29103 1 0 32104 1 0 32105 1 0 32106 1 0 35107 1 6 37108 1 6 38109 1 6 39110 1 0 39111 1 0 42112 1 0 42113 1 0 42114 1 0 45115 1 6 47116 1 1 48117 1 6 49118 1 0 49119 1 0 50120 1 0 52121 1 1 54122 1 1 55123 1 6 56124 1 0 57125 1 6 58126 1 0 59127 1 6 60128 1 0 61129 1 6 62130 1 0 63131 1 1 64132 1 0 65133 1 1 66134 1 0 67135 1 6 68136 1 0 69137 1 6 70138 1 0 71139 1 6 72140 1 0 73141 1 1 74142 1 0 75143 1 6 76144 1 0 77145 1 1 78146 1 0 M END 3D SDF for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)Mrv1652307042107083D 146152 0 0 0 0 999 V2000 8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 3.7790 1.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4837 -2.1766 1.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7496 -4.9474 1.5973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6447 -3.1217 1.6037 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1671 4.2859 -0.8306 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9173 6.0763 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -3.4410 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-2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -2.6606 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -4.6989 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -7.0607 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -6.4593 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -5.1847 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -2.9083 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -4.4207 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -3.1770 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 -1.5391 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 38 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 52 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 45 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 35 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 25 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 18 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 54 6 1 0 0 0 0 57 8 1 0 0 0 0 77 10 1 0 0 0 0 73 20 1 0 0 0 0 69 27 1 0 0 0 0 65 37 1 0 0 0 0 61 47 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 5 82 1 0 0 0 0 5 83 1 0 0 0 0 6 84 1 6 0 0 0 8 85 1 1 0 0 0 10 86 1 1 0 0 0 11 87 1 1 0 0 0 12 88 1 0 0 0 0 12 89 1 0 0 0 0 15 90 1 0 0 0 0 15 91 1 0 0 0 0 15 92 1 0 0 0 0 18 93 1 1 0 0 0 20 94 1 6 0 0 0 21 95 1 6 0 0 0 22 96 1 0 0 0 0 22 97 1 0 0 0 0 23 98 1 0 0 0 0 25 99 1 1 0 0 0 27100 1 1 0 0 0 28101 1 6 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 32104 1 0 0 0 0 32105 1 0 0 0 0 32106 1 0 0 0 0 35107 1 6 0 0 0 37108 1 6 0 0 0 38109 1 6 0 0 0 39110 1 0 0 0 0 39111 1 0 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 45115 1 6 0 0 0 47116 1 1 0 0 0 48117 1 6 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 50120 1 0 0 0 0 52121 1 1 0 0 0 54122 1 1 0 0 0 55123 1 6 0 0 0 56124 1 0 0 0 0 57125 1 6 0 0 0 58126 1 0 0 0 0 59127 1 6 0 0 0 60128 1 0 0 0 0 61129 1 6 0 0 0 62130 1 0 0 0 0 63131 1 1 0 0 0 64132 1 0 0 0 0 65133 1 1 0 0 0 66134 1 0 0 0 0 67135 1 6 0 0 0 68136 1 0 0 0 0 69137 1 6 0 0 0 70138 1 0 0 0 0 71139 1 6 0 0 0 72140 1 0 0 0 0 73141 1 1 0 0 0 74142 1 0 0 0 0 75143 1 6 0 0 0 76144 1 0 0 0 0 77145 1 1 0 0 0 78146 1 0 0 0 0 M END > <DATABASE_ID> NP0014818 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C44H68O34/c1-11(47)63-7-17-35-25(55)31(61)43(71-17)77-37-19(9-65-13(3)49)69-41(29(59)23(37)53)74-34-16(6-46)68-40(28(58)22(34)52)76-36-18(8-64-12(2)48)72-44(32(62)26(36)56)78-38-20(10-66-14(4)50)70-42(30(60)24(38)54)73-33-15(5-45)67-39(75-35)27(57)21(33)51/h15-46,51-62H,5-10H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44+/m1/s1 > <INCHI_KEY> KOIRDIRHUBAJKP-PPLKITMRSA-N > <FORMULA> C44H68O34 > <MOLECULAR_WEIGHT> 1140.994 > <EXACT_MASS> 1140.35919927 > <JCHEM_ACCEPTOR_COUNT> 30 > <JCHEM_ATOM_COUNT> 146 > <JCHEM_AVERAGE_POLARIZABILITY> 106.03989893349764 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1S,3R,5R,6S,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate > <ALOGPS_LOGP> -1.36 > <JCHEM_LOGP> -8.860512232666666 > <ALOGPS_LOGS> -0.86 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.939017092734165 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.559618126014422 > <JCHEM_PKA_STRONGEST_BASIC> -3.685506856543663 > <JCHEM_POLAR_SURFACE_AREA> 499.1800000000001 > <JCHEM_REFRACTIVITY> 231.0858000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.58e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1S,3R,5R,6S,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)RDKit 3D 146152 0 0 0 0 0 0 0 0999 V2000 8.3877 4.7901 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 4.5643 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 4.8888 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 4.0170 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 3.7790 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4468 2.8257 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0335 1.5777 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 0.5830 -0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2459 -0.5354 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -1.6989 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7929 -2.6768 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4837 -2.1766 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -0.9592 1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -0.8848 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 0.3948 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -1.8640 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -3.8767 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -3.7770 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3039 -4.9613 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -4.7040 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1214 -5.0279 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7496 -4.9474 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -3.7070 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -4.2689 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 -4.8888 -0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9933 -4.1563 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.8283 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.4008 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6447 -3.1217 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -4.5181 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -5.1683 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 -6.6722 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -4.4831 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.0499 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -0.2409 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8200 1.0290 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.9743 0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1463 3.3184 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1671 4.2859 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 3.6471 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 4.4097 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 3.8121 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 5.5976 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.8529 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 3.0793 1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4531 3.6844 2.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 3.6662 2.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6298 4.7812 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9173 6.0763 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 6.1618 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 4.7668 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 3.6046 1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1956 3.7493 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 2.6053 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8154 2.1232 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5722 1.7418 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 1.0631 -1.8590 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8878 1.4908 -2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 2.5470 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6162 2.8379 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 2.4090 2.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6222 2.0911 3.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 2.8888 2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5829 2.1907 3.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 2.0032 1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6782 2.5377 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.6152 -1.7701 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4667 -0.1106 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -2.0602 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.2136 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -5.3195 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6321 -6.6050 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -5.3990 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8775 -4.8600 -3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -3.4410 -2.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9321 -4.6021 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -2.5159 -2.0762 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9874 -1.7880 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 5.7793 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5787 4.7347 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 4.0347 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 4.7535 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 3.4295 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 3.2406 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 0.1362 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -1.3853 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 -2.8957 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -2.9249 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -2.1755 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 0.2256 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9103 0.6657 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 1.2039 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -3.0158 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -3.5991 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -6.1016 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -5.7036 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -5.3259 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -3.8093 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -5.8195 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -2.4965 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 -2.6527 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 -2.8005 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -2.7811 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -7.0406 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -6.9558 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 -6.9742 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3428 -0.3098 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 1.8250 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 3.1274 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 5.1078 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 4.6409 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0925 2.8341 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 3.7090 -4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 4.4867 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 2.0595 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.9774 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 4.8657 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 6.0556 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 6.9533 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 5.9139 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 3.2583 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 1.8793 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 2.9997 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 2.1788 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 0.1759 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.1609 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 1.5313 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 3.4512 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 1.5045 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 2.7349 3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 3.8539 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 1.3023 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5474 0.9721 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1092 2.1622 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 -0.0741 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 0.2215 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -2.5187 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -2.6606 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -4.6989 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -7.0607 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -6.4593 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -5.1847 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -2.9083 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -4.4207 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -3.1770 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 -1.5391 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 11 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 28 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 38 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 52 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 45 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 35 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 25 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 18 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 54 6 1 0 57 8 1 0 77 10 1 0 73 20 1 0 69 27 1 0 65 37 1 0 61 47 1 0 1 79 1 0 1 80 1 0 1 81 1 0 5 82 1 0 5 83 1 0 6 84 1 6 8 85 1 1 10 86 1 1 11 87 1 1 12 88 1 0 12 89 1 0 15 90 1 0 15 91 1 0 15 92 1 0 18 93 1 1 20 94 1 6 21 95 1 6 22 96 1 0 22 97 1 0 23 98 1 0 25 99 1 1 27100 1 1 28101 1 6 29102 1 0 29103 1 0 32104 1 0 32105 1 0 32106 1 0 35107 1 6 37108 1 6 38109 1 6 39110 1 0 39111 1 0 42112 1 0 42113 1 0 42114 1 0 45115 1 6 47116 1 1 48117 1 6 49118 1 0 49119 1 0 50120 1 0 52121 1 1 54122 1 1 55123 1 6 56124 1 0 57125 1 6 58126 1 0 59127 1 6 60128 1 0 61129 1 6 62130 1 0 63131 1 1 64132 1 0 65133 1 1 66134 1 0 67135 1 6 68136 1 0 69137 1 6 70138 1 0 71139 1 6 72140 1 0 73141 1 1 74142 1 0 75143 1 6 76144 1 0 77145 1 1 78146 1 0 M END PDB for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.388 4.790 0.637 0.00 0.00 C+0 HETATM 2 C UNK 0 6.931 4.564 0.365 0.00 0.00 C+0 HETATM 3 O UNK 0 6.493 4.889 -0.749 0.00 0.00 O+0 HETATM 4 O UNK 0 6.091 4.017 1.305 0.00 0.00 O+0 HETATM 5 C UNK 0 4.718 3.779 1.109 0.00 0.00 C+0 HETATM 6 C UNK 0 4.447 2.826 -0.017 0.00 0.00 C+0 HETATM 7 O UNK 0 5.034 1.578 0.186 0.00 0.00 O+0 HETATM 8 C UNK 0 4.421 0.583 -0.518 0.00 0.00 C+0 HETATM 9 O UNK 0 5.246 -0.535 -0.758 0.00 0.00 O+0 HETATM 10 C UNK 0 4.508 -1.699 -0.815 0.00 0.00 C+0 HETATM 11 C UNK 0 4.793 -2.677 0.301 0.00 0.00 C+0 HETATM 12 C UNK 0 4.484 -2.177 1.655 0.00 0.00 C+0 HETATM 13 O UNK 0 5.113 -0.959 1.957 0.00 0.00 O+0 HETATM 14 C UNK 0 6.492 -0.885 1.978 0.00 0.00 C+0 HETATM 15 C UNK 0 7.205 0.395 2.291 0.00 0.00 C+0 HETATM 16 O UNK 0 7.245 -1.864 1.740 0.00 0.00 O+0 HETATM 17 O UNK 0 4.163 -3.877 0.038 0.00 0.00 O+0 HETATM 18 C UNK 0 3.077 -3.777 -0.791 0.00 0.00 C+0 HETATM 19 O UNK 0 2.304 -4.961 -0.778 0.00 0.00 O+0 HETATM 20 C UNK 0 0.976 -4.704 -0.913 0.00 0.00 C+0 HETATM 21 C UNK 0 0.121 -5.028 0.268 0.00 0.00 C+0 HETATM 22 C UNK 0 0.750 -4.947 1.597 0.00 0.00 C+0 HETATM 23 O UNK 0 1.148 -3.707 2.007 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.032 -4.269 0.115 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.827 -4.889 -0.827 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.993 -4.156 -1.096 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.911 -2.828 -0.791 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.882 -2.401 0.318 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.645 -3.122 1.604 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.771 -4.518 1.537 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.934 -5.168 1.177 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.010 -6.672 1.121 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.945 -4.483 0.891 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.720 -1.050 0.562 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.237 -0.241 -0.451 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.820 1.029 -0.165 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.769 1.974 0.049 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.146 3.318 -0.267 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.167 4.286 -0.831 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.887 3.647 -1.866 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.877 4.410 -2.499 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.685 3.812 -3.605 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.092 5.598 -2.143 0.00 0.00 O+0 HETATM 44 O UNK 0 -3.400 3.853 0.742 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.252 3.079 1.866 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.453 3.684 2.773 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.122 3.666 2.628 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.630 4.781 1.699 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.917 6.076 2.482 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.278 6.162 2.779 0.00 0.00 O+0 HETATM 51 O UNK 0 0.702 4.767 1.448 0.00 0.00 O+0 HETATM 52 C UNK 0 1.297 3.605 1.092 0.00 0.00 C+0 HETATM 53 O UNK 0 2.196 3.749 0.043 0.00 0.00 O+0 HETATM 54 C UNK 0 2.936 2.605 -0.200 0.00 0.00 C+0 HETATM 55 C UNK 0 2.815 2.123 -1.621 0.00 0.00 C+0 HETATM 56 O UNK 0 1.572 1.742 -2.017 0.00 0.00 O+0 HETATM 57 C UNK 0 3.873 1.063 -1.859 0.00 0.00 C+0 HETATM 58 O UNK 0 4.888 1.491 -2.692 0.00 0.00 O+0 HETATM 59 C UNK 0 0.256 2.547 0.884 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.616 2.838 -0.128 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.448 2.409 2.248 0.00 0.00 C+0 HETATM 62 O UNK 0 0.622 2.091 3.129 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.675 2.889 2.413 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.583 2.191 3.615 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.376 2.003 1.407 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.678 2.538 1.269 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.617 -0.615 -1.770 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.467 -0.111 -2.769 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.434 -2.060 -2.015 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.594 -2.214 -3.114 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.151 -5.319 -2.071 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.632 -6.605 -2.435 0.00 0.00 O+0 HETATM 73 C UNK 0 0.327 -5.399 -2.090 0.00 0.00 C+0 HETATM 74 O UNK 0 0.878 -4.860 -3.251 0.00 0.00 O+0 HETATM 75 C UNK 0 3.538 -3.441 -2.180 0.00 0.00 C+0 HETATM 76 O UNK 0 3.932 -4.602 -2.835 0.00 0.00 O+0 HETATM 77 C UNK 0 4.736 -2.516 -2.076 0.00 0.00 C+0 HETATM 78 O UNK 0 4.987 -1.788 -3.198 0.00 0.00 O+0 HETATM 79 H UNK 0 8.711 5.779 0.315 0.00 0.00 H+0 HETATM 80 H UNK 0 8.579 4.735 1.747 0.00 0.00 H+0 HETATM 81 H UNK 0 8.987 4.035 0.092 0.00 0.00 H+0 HETATM 82 H UNK 0 4.249 4.753 0.862 0.00 0.00 H+0 HETATM 83 H UNK 0 4.305 3.430 2.077 0.00 0.00 H+0 HETATM 84 H UNK 0 4.881 3.241 -0.947 0.00 0.00 H+0 HETATM 85 H UNK 0 3.524 0.136 0.005 0.00 0.00 H+0 HETATM 86 H UNK 0 3.440 -1.385 -0.863 0.00 0.00 H+0 HETATM 87 H UNK 0 5.888 -2.896 0.222 0.00 0.00 H+0 HETATM 88 H UNK 0 4.927 -2.925 2.381 0.00 0.00 H+0 HETATM 89 H UNK 0 3.405 -2.176 1.913 0.00 0.00 H+0 HETATM 90 H UNK 0 7.829 0.226 3.205 0.00 0.00 H+0 HETATM 91 H UNK 0 7.910 0.666 1.481 0.00 0.00 H+0 HETATM 92 H UNK 0 6.499 1.204 2.537 0.00 0.00 H+0 HETATM 93 H UNK 0 2.380 -3.016 -0.350 0.00 0.00 H+0 HETATM 94 H UNK 0 0.865 -3.599 -1.127 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.219 -6.102 0.147 0.00 0.00 H+0 HETATM 96 H UNK 0 1.580 -5.704 1.627 0.00 0.00 H+0 HETATM 97 H UNK 0 0.009 -5.326 2.348 0.00 0.00 H+0 HETATM 98 H UNK 0 1.562 -3.809 2.912 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.208 -5.819 -0.305 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.879 -2.497 -0.527 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.888 -2.653 -0.057 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.721 -2.801 2.128 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.478 -2.781 2.291 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.138 -7.041 1.698 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.989 -6.956 0.069 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.923 -6.974 1.665 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.343 -0.310 -0.517 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.572 1.825 -0.733 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.440 3.127 -1.130 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.591 5.108 -1.301 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.889 4.641 -0.087 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.092 2.834 -3.292 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.057 3.709 -4.517 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.514 4.487 -3.854 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.917 2.059 1.707 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.689 3.977 3.631 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.293 4.866 0.808 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.360 6.056 3.440 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.569 6.953 1.919 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.482 5.914 3.717 0.00 0.00 H+0 HETATM 121 H UNK 0 1.917 3.258 1.971 0.00 0.00 H+0 HETATM 122 H UNK 0 2.664 1.879 0.565 0.00 0.00 H+0 HETATM 123 H UNK 0 3.119 3.000 -2.266 0.00 0.00 H+0 HETATM 124 H UNK 0 1.247 2.179 -2.838 0.00 0.00 H+0 HETATM 125 H UNK 0 3.316 0.176 -2.271 0.00 0.00 H+0 HETATM 126 H UNK 0 5.746 1.161 -2.317 0.00 0.00 H+0 HETATM 127 H UNK 0 0.667 1.531 0.689 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.169 3.451 -0.762 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.031 1.504 2.179 0.00 0.00 H+0 HETATM 130 H UNK 0 0.572 2.735 3.880 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.184 3.854 2.567 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.013 1.302 3.556 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.547 0.972 1.826 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.109 2.162 0.438 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.638 -0.074 -1.926 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.952 0.222 -3.549 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.425 -2.519 -2.236 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.032 -2.661 -3.869 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.454 -4.699 -2.970 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.942 -7.061 -1.617 0.00 0.00 H+0 HETATM 141 H UNK 0 0.693 -6.459 -2.055 0.00 0.00 H+0 HETATM 142 H UNK 0 0.392 -5.185 -4.050 0.00 0.00 H+0 HETATM 143 H UNK 0 2.717 -2.908 -2.717 0.00 0.00 H+0 HETATM 144 H UNK 0 4.575 -4.421 -3.568 0.00 0.00 H+0 HETATM 145 H UNK 0 5.633 -3.177 -1.901 0.00 0.00 H+0 HETATM 146 H UNK 0 5.932 -1.539 -3.226 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 82 83 CONECT 6 5 7 54 84 CONECT 7 6 8 CONECT 8 7 9 57 85 CONECT 9 8 10 CONECT 10 9 11 77 86 CONECT 11 10 12 17 87 CONECT 12 11 13 88 89 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 90 91 92 CONECT 16 14 CONECT 17 11 18 CONECT 18 17 19 75 93 CONECT 19 18 20 CONECT 20 19 21 73 94 CONECT 21 20 22 24 95 CONECT 22 21 23 96 97 CONECT 23 22 98 CONECT 24 21 25 CONECT 25 24 26 71 99 CONECT 26 25 27 CONECT 27 26 28 69 100 CONECT 28 27 29 34 101 CONECT 29 28 30 102 103 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 104 105 106 CONECT 33 31 CONECT 34 28 35 CONECT 35 34 36 67 107 CONECT 36 35 37 CONECT 37 36 38 65 108 CONECT 38 37 39 44 109 CONECT 39 38 40 110 111 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 112 113 114 CONECT 43 41 CONECT 44 38 45 CONECT 45 44 46 63 115 CONECT 46 45 47 CONECT 47 46 48 61 116 CONECT 48 47 49 51 117 CONECT 49 48 50 118 119 CONECT 50 49 120 CONECT 51 48 52 CONECT 52 51 53 59 121 CONECT 53 52 54 CONECT 54 53 55 6 122 CONECT 55 54 56 57 123 CONECT 56 55 124 CONECT 57 55 58 8 125 CONECT 58 57 126 CONECT 59 52 60 61 127 CONECT 60 59 128 CONECT 61 59 62 47 129 CONECT 62 61 130 CONECT 63 45 64 65 131 CONECT 64 63 132 CONECT 65 63 66 37 133 CONECT 66 65 134 CONECT 67 35 68 69 135 CONECT 68 67 136 CONECT 69 67 70 27 137 CONECT 70 69 138 CONECT 71 25 72 73 139 CONECT 72 71 140 CONECT 73 71 74 20 141 CONECT 74 73 142 CONECT 75 18 76 77 143 CONECT 76 75 144 CONECT 77 75 78 10 145 CONECT 78 77 146 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 8 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 15 CONECT 91 15 CONECT 92 15 CONECT 93 18 CONECT 94 20 CONECT 95 21 CONECT 96 22 CONECT 97 22 CONECT 98 23 CONECT 99 25 CONECT 100 27 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 32 CONECT 105 32 CONECT 106 32 CONECT 107 35 CONECT 108 37 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 42 CONECT 113 42 CONECT 114 42 CONECT 115 45 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 52 CONECT 122 54 CONECT 123 55 CONECT 124 56 CONECT 125 57 CONECT 126 58 CONECT 127 59 CONECT 128 60 CONECT 129 61 CONECT 130 62 CONECT 131 63 CONECT 132 64 CONECT 133 65 CONECT 134 66 CONECT 135 67 CONECT 136 68 CONECT 137 69 CONECT 138 70 CONECT 139 71 CONECT 140 72 CONECT 141 73 CONECT 142 74 CONECT 143 75 CONECT 144 76 CONECT 145 77 CONECT 146 78 MASTER 0 0 0 0 0 0 0 0 146 0 304 0 END SMILES for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H] INCHI for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin)InChI=1S/C44H68O34/c1-11(47)63-7-17-35-25(55)31(61)43(71-17)77-37-19(9-65-13(3)49)69-41(29(59)23(37)53)74-34-16(6-46)68-40(28(58)22(34)52)76-36-18(8-64-12(2)48)72-44(32(62)26(36)56)78-38-20(10-66-14(4)50)70-42(30(60)24(38)54)73-33-15(5-45)67-39(75-35)27(57)21(33)51/h15-46,51-62H,5-10H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44+/m1/s1 3D Structure for NP0014818 (6-O-tetraacetyl(A,B,D,E)-α-cyclodextrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C44H68O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1140.9940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1140.35920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(1S,3R,5R,6S,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1S,3R,5R,6S,8R,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-15,20,30-tris[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,25-bis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OC[C@H]1OC2O[C@@H]3[C@@H](CO)OC(O[C@@H]4[C@@H](COC(C)=O)OC(O[C@@H]5[C@@H](COC(C)=O)OC(O[C@@H]6[C@@H](CO)OC(O[C@@H]7[C@@H](COC(C)=O)OC(O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H68O34/c1-11(47)63-7-17-35-25(55)31(61)43(71-17)77-37-19(9-65-13(3)49)69-41(29(59)23(37)53)74-34-16(6-46)68-40(28(58)22(34)52)76-36-18(8-64-12(2)48)72-44(32(62)26(36)56)78-38-20(10-66-14(4)50)70-42(30(60)24(38)54)73-33-15(5-45)67-39(75-35)27(57)21(33)51/h15-46,51-62H,5-10H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39?,40?,41?,42?,43?,44?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KOIRDIRHUBAJKP-PPLKITMRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA027391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146683725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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