Showing NP-Card for Pseudohexafuhalol C hexadecaacetate (NP0082618)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:41:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:41:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082618 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pseudohexafuhalol C hexadecaacetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Pseudohexafuhalol C hexadecaacetate is found in Carpophyllum angustifolium and Sargassum spinuligerum. Based on a literature review very few articles have been published on 3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0082618 (Pseudohexafuhalol C hexadecaacetate)
Mrv1652304292205412D
105110 0 0 0 0 999 V2000
0.2661 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -4.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -2.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -2.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 -3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -4.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 -3.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 -2.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3404 -1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8925 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8306 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 1.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9053 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6994 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0584 -0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9965 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -3.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4643 -3.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 -2.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 -5.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 -5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 -6.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -4.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -4.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 -5.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -5.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 -6.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -4.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -5.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -6.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -6.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 -4.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -4.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -5.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -6.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 -5.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5529 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5529 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 -2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -2.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
19 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
33 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
31 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
52 57 1 0 0 0 0
57 58 2 0 0 0 0
49 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
51 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
21 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
15 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
14 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
13 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
4 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
2 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
88 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
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98 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
89102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
M END
3D MOL for NP0082618 (Pseudohexafuhalol C hexadecaacetate)
RDKit 3D
163168 0 0 0 0 0 0 0 0999 V2000
2.0213 2.5433 -8.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 2.6524 -7.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 2.1596 -6.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 3.2987 -7.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 3.3797 -6.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 2.4138 -5.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 2.5403 -4.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 1.5208 -3.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 1.6500 -4.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 0.6142 -3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 2.6532 -4.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 3.6048 -3.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 3.7687 -2.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 3.3445 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 3.5279 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 3.1061 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 3.2926 2.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 2.8113 3.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 2.9627 4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 2.2061 2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 2.5047 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 2.0786 2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.2985 3.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 1.2326 4.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 -0.0013 4.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 -0.9272 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -0.6654 2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -1.6854 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -1.2700 0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -0.9002 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9495 -0.4177 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -1.0026 2.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1205 -2.9674 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 -3.9931 0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -4.2326 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 -4.2987 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 -4.1102 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 -4.0832 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -5.0829 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4201 -4.9821 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1458 -6.0390 -1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4079 -6.0404 -2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -7.1167 -3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 -5.0528 -3.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 -3.9026 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4995 -3.8253 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1719 -3.1767 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6440 -3.0550 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4821 -2.6204 -2.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -2.8920 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -1.7936 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5323 -1.8362 2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 -0.7756 2.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -2.8933 2.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 -2.9776 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 -4.5515 -2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 -4.7475 -3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 -5.0001 -4.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 -4.0530 -5.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 -4.4317 -6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 -2.8614 -4.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0318 -4.6851 -2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0578 -4.8796 -3.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -3.9080 -4.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 -4.1829 -5.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 -2.7998 -4.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 -4.4281 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 -4.3924 -1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 -3.3679 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 -3.5503 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -2.3157 -1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -3.2773 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 -4.6158 2.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -5.4966 3.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -6.9390 3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 -5.0446 4.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -2.2790 3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 1.5811 5.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 2.8588 6.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 3.1923 7.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 3.5234 8.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 3.8676 9.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 3.5404 7.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 3.8713 5.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 5.1865 5.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 5.6467 6.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3122 7.0724 6.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 4.9088 6.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1244 3.5952 4.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 4.6423 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 4.9598 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 6.0843 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 4.2980 3.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 2.3226 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 1.7167 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 2.3655 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 1.7545 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 3.6116 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 2.7350 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 4.5734 -3.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 5.6651 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 6.8190 -3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 7.9522 -2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 6.8887 -3.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 4.4562 -5.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 3.0661 -8.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 2.9488 -9.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 1.4624 -9.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 1.5767 -6.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7850 0.8497 -3.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 -0.3901 -3.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 0.6101 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 4.0001 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 4.0112 4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 2.3007 5.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1799 2.8229 4.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 0.3289 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4130 0.4274 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7230 -1.2239 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9079 -0.1336 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 -5.9414 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -7.8526 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4991 -7.5989 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9812 -6.6085 -3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1952 -3.5416 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9401 -1.9693 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9500 -3.4125 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9763 0.2592 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3703 -0.9283 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 -0.9094 4.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 -2.1641 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -4.6028 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -3.9855 -6.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -5.5345 -6.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -4.0541 -7.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 -4.4777 -6.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 -4.9974 -5.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1211 -3.2422 -5.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5230 -2.6221 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4463 -4.4293 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -3.6080 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -7.1195 4.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -7.5777 3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -7.2269 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 -2.4819 4.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 0.7798 6.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 3.5871 9.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 4.9383 9.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 3.2610 10.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 7.0494 7.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 7.6951 6.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 7.3842 6.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 6.0167 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 7.0405 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 6.1825 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 0.7167 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 1.6751 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 2.3485 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 2.6004 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 8.5689 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 7.5420 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 8.5589 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 5.2367 -5.5797 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 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 2 0
16 21 2 0
21 22 1 0
22 23 1 0
23 89 2 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 2 0
89 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 2 0
84 79 2 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 2 0
79 78 1 0
78 24 2 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
28 33 2 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 2 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
45 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 2 0
50 55 2 0
36 56 2 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 2 0
57 62 2 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 2 0
62 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 2 0
33 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 2 0
72 77 2 0
21 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 2 0
94 99 2 0
12100 1 0
100101 1 0
101102 1 0
102103 1 0
102104 2 0
100105 2 0
105 5 1 0
99 14 1 0
24 23 1 0
77 26 1 0
67 35 2 0
55 38 1 0
1106 1 0
1107 1 0
1108 1 0
6109 1 0
10110 1 0
10111 1 0
10112 1 0
15113 1 0
19114 1 0
19115 1 0
19116 1 0
92153 1 0
92154 1 0
92155 1 0
87150 1 0
87151 1 0
87152 1 0
82147 1 0
82148 1 0
82149 1 0
78146 1 0
27117 1 0
31118 1 0
31119 1 0
31120 1 0
39121 1 0
43122 1 0
43123 1 0
43124 1 0
48125 1 0
48126 1 0
48127 1 0
53128 1 0
53129 1 0
53130 1 0
55131 1 0
56132 1 0
60133 1 0
60134 1 0
60135 1 0
65136 1 0
65137 1 0
65138 1 0
70139 1 0
70140 1 0
70141 1 0
75142 1 0
75143 1 0
75144 1 0
77145 1 0
97156 1 0
97157 1 0
97158 1 0
99159 1 0
103160 1 0
103161 1 0
103162 1 0
105163 1 0
M END
3D SDF for NP0082618 (Pseudohexafuhalol C hexadecaacetate)
Mrv1652304292205412D
105110 0 0 0 0 999 V2000
0.2661 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -4.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -2.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -2.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 -3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -4.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 -3.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 -2.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3404 -1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8925 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8306 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 1.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9053 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7619 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6994 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0584 -0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9965 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -3.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4643 -3.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 -2.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 -5.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 -5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 -6.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -4.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -4.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 -5.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -5.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 -6.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -4.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -5.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -6.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -6.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 -4.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -4.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -5.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -6.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 -5.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5529 -3.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5529 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 -2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -2.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
19 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
33 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
31 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
52 57 1 0 0 0 0
57 58 2 0 0 0 0
49 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
51 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
21 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
15 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
14 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
13 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
4 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
2 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
88 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
91 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
89102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
M END
> <DATABASE_ID>
NP0082618
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C3OC3=CC(OC(C)=O)=C(OC4=C(OC5=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C5)C=C(OC(C)=O)C(OC(C)=O)=C4OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C68H58O37/c1-27(69)85-43-17-49(88-30(4)72)60(50(18-43)89-31(5)73)103-46-23-53(92-34(8)76)62(54(24-46)93-35(9)77)105-66-58(26-56(95-37(11)79)64(98-40(14)82)68(66)100-42(16)84)102-45-21-51(90-32(6)74)61(52(22-45)91-33(7)75)104-65-57(25-55(94-36(10)78)63(97-39(13)81)67(65)99-41(15)83)101-44-19-47(86-28(2)70)59(96-38(12)80)48(20-44)87-29(3)71/h17-26H,1-16H3
> <INCHI_KEY>
YKUKJEPCCWNVRQ-UHFFFAOYSA-N
> <FORMULA>
C68H58O37
> <MOLECULAR_WEIGHT>
1467.175
> <EXACT_MASS>
1466.265692808
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
138.1942342873504
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(acetyloxy)-2-[2,3,4-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate
> <ALOGPS_LOGP>
5.04
> <JCHEM_LOGP>
3.1908573203333335
> <ALOGPS_LOGS>
-5.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.104861696381946
> <JCHEM_POLAR_SURFACE_AREA>
466.95000000000005
> <JCHEM_REFRACTIVITY>
335.38039999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.61e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-[2,3,4-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082618 (Pseudohexafuhalol C hexadecaacetate)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 0.497 -6.867 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.497 -8.407 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.837 -9.177 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.171 -8.407 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.171 -6.867 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.837 -6.097 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.837 -4.557 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.171 -3.787 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.504 -4.557 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.171 -2.247 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.504 -6.097 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.011 -6.417 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.487 -7.881 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.993 -8.202 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.023 -7.057 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.548 -5.593 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.041 -5.272 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.565 -3.808 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.596 -2.663 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.102 -2.983 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.133 -1.839 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.657 -0.374 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.150 -0.054 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.120 -1.199 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.674 1.410 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.168 1.731 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.692 3.195 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.138 0.586 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.687 0.770 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -9.687 2.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.021 3.080 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.021 4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.687 5.390 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.353 4.620 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.353 3.080 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.020 2.310 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.686 3.080 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.686 4.620 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.279 3.706 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.020 5.390 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.020 6.930 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.353 7.700 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.686 7.700 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.687 6.930 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -11.021 7.700 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -11.021 9.240 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -12.355 6.930 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -12.355 2.310 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -13.688 3.080 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -15.022 2.310 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -16.356 3.080 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -16.356 4.620 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -17.689 5.390 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -19.023 4.620 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -19.023 3.080 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -20.357 5.390 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.022 5.390 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.688 4.620 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -15.022 6.930 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -16.356 7.700 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -17.689 6.930 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -16.356 9.240 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -17.689 2.310 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -17.689 0.770 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -16.356 0.000 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -19.023 0.000 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -10.639 -2.159 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -11.669 -1.015 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -13.176 -1.335 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -11.194 0.450 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.530 -7.377 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.560 -6.233 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -12.067 -6.553 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -10.084 -4.768 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.469 -9.666 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.975 -9.986 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -9.451 -11.451 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -10.006 -8.842 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -4.456 -9.026 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.932 -10.490 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.438 -10.811 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.902 -11.635 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.504 -9.177 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -3.504 -10.717 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.171 -11.487 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -3.665 -12.248 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 1.830 -9.177 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 3.164 -8.407 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 3.164 -6.867 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 4.498 -6.097 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 5.831 -6.867 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 5.831 -8.407 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 4.498 -9.177 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 4.498 -10.717 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 5.831 -11.487 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 7.165 -10.717 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 5.831 -13.027 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 7.165 -6.097 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 8.499 -6.867 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 9.832 -6.097 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 8.499 -8.407 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 1.830 -6.097 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 1.830 -4.557 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 0.497 -3.787 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 3.164 -3.787 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 87 CONECT 3 2 4 CONECT 4 3 5 83 CONECT 5 4 6 11 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 5 12 CONECT 12 11 13 17 CONECT 13 12 14 79 CONECT 14 13 15 75 CONECT 15 14 16 71 CONECT 16 15 17 CONECT 17 16 12 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 67 CONECT 22 21 23 29 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 22 30 CONECT 30 29 31 35 CONECT 31 30 32 48 CONECT 32 31 33 CONECT 33 32 34 44 CONECT 34 33 35 40 CONECT 35 34 30 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 34 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 33 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 31 49 CONECT 49 48 50 58 CONECT 50 49 51 CONECT 51 50 52 63 CONECT 52 51 53 57 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 52 58 59 CONECT 58 57 49 CONECT 59 57 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 51 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 21 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 15 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 14 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 CONECT 79 13 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 4 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 2 88 CONECT 88 87 89 93 CONECT 89 88 90 102 CONECT 90 89 91 CONECT 91 90 92 98 CONECT 92 91 93 CONECT 93 92 88 94 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 91 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 CONECT 102 89 103 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 MASTER 0 0 0 0 0 0 0 0 105 0 220 0 END SMILES for NP0082618 (Pseudohexafuhalol C hexadecaacetate)CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C3OC3=CC(OC(C)=O)=C(OC4=C(OC5=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C5)C=C(OC(C)=O)C(OC(C)=O)=C4OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1 INCHI for NP0082618 (Pseudohexafuhalol C hexadecaacetate)InChI=1S/C68H58O37/c1-27(69)85-43-17-49(88-30(4)72)60(50(18-43)89-31(5)73)103-46-23-53(92-34(8)76)62(54(24-46)93-35(9)77)105-66-58(26-56(95-37(11)79)64(98-40(14)82)68(66)100-42(16)84)102-45-21-51(90-32(6)74)61(52(22-45)91-33(7)75)104-65-57(25-55(94-36(10)78)63(97-39(13)81)67(65)99-41(15)83)101-44-19-47(86-28(2)70)59(96-38(12)80)48(20-44)87-29(3)71/h17-26H,1-16H3 3D Structure for NP0082618 (Pseudohexafuhalol C hexadecaacetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H58O37 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1467.1750 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1466.26569 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-(acetyloxy)-2-[2,3,4-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(acetyloxy)-2-[2,3,4-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C3OC3=CC(OC(C)=O)=C(OC4=C(OC5=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C5)C=C(OC(C)=O)C(OC(C)=O)=C4OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H58O37/c1-27(69)85-43-17-49(88-30(4)72)60(50(18-43)89-31(5)73)103-46-23-53(92-34(8)76)62(54(24-46)93-35(9)77)105-66-58(26-56(95-37(11)79)64(98-40(14)82)68(66)100-42(16)84)102-45-21-51(90-32(6)74)61(52(22-45)91-33(7)75)104-65-57(25-55(94-36(10)78)63(97-39(13)81)67(65)99-41(15)83)101-44-19-47(86-28(2)70)59(96-38(12)80)48(20-44)87-29(3)71/h17-26H,1-16H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YKUKJEPCCWNVRQ-UHFFFAOYSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00049515 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163106736 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||