Showing NP-Card for Terfucohexaphlorethol- B tetracosa acetate (NP0078111)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 23:14:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 23:14:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0078111 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Terfucohexaphlorethol- B tetracosa acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-(Acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]-[1,1'-biphenyl]-3-yl]oxy}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). Terfucohexaphlorethol- B tetracosa acetate is found in Cystophora retroflexa. Based on a literature review very few articles have been published on 3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0078111 (Terfucohexaphlorethol- B tetracosa acetate)
Mrv1652304292201142D
162171 0 0 0 0 999 V2000
5.8034 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2766 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -1.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7265 1.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0078111 (Terfucohexaphlorethol- B tetracosa acetate)
RDKit 3D
252261 0 0 0 0 0 0 0 0999 V2000
0.2022 -11.2181 -5.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0325 -8.6128 -9.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 -9.4059 -9.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2930 -9.7170 -8.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3490 2.0080 -4.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9055 1.9926 3.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 1.8177 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 0.8286 3.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1179 -0.3658 3.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 1.6046 4.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 3.1740 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 4.2333 1.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
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108109 1 0
109110 2 0
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10169 1 0
6166 1 0
M END
3D SDF for NP0078111 (Terfucohexaphlorethol- B tetracosa acetate)
Mrv1652304292201142D
162171 0 0 0 0 999 V2000
5.8034 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 -4.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1656 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 -3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 -2.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0148 -2.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -1.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4612 -2.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -4.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 -4.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -4.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 -4.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -5.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 -5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 -3.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -4.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 -3.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 -3.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 -2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 -6.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 -6.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -6.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -7.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -3.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 -1.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 -2.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6388 -3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 -3.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 -3.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 0.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5852 0.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 -2.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -1.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 -3.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 -3.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -4.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -3.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 -5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6753 -6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -5.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -6.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 -4.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 -5.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5279 -5.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1016 -5.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5919 -4.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 -4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8683 -4.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6633 -4.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8700 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2816 -3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4866 -3.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -2.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1049 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8999 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1066 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5182 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5165 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 -1.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 -1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5174 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3381 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 0.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1365 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3415 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7531 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 2.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7548 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3432 1.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8366 1.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3448 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7565 3.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1399 3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3714 2.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 3.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9897 4.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3731 3.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1348 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 0.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1331 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9016 -0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1083 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9033 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4916 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2850 -1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1884 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7672 -1.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9592 -2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7483 -3.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3561 -3.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2867 0.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4933 0.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9050 1.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2883 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5199 0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7265 1.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1382 2.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5216 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4883 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5849 -1.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4900 -1.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1733 -2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6650 -3.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 -2.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6667 -2.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 -2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6616 -5.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -6.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 -6.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6317 -7.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4267 -7.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6334 -6.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 -5.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2517 -5.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0467 -4.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6351 -5.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2534 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0151 -7.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8101 -7.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3985 -8.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0168 -6.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4251 -8.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0134 -8.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8068 -9.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0117 -9.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4234 -9.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6300 -8.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0417 -7.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 -8.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 -8.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 -7.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8051 -10.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0101 -10.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -11.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4217 -10.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3951 -10.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1901 -9.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3968 -9.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7785 -10.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2483 -7.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6600 -6.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8649 -6.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 -5.6626 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
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14 55 1 0 0 0 0
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73100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
100105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
103110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
101114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
115117 1 0 0 0 0
72118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
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122123 1 0 0 0 0
123124 2 0 0 0 0
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65126 1 0 0 0 0
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127128 2 0 0 0 0
128129 1 0 0 0 0
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130131 1 0 0 0 0
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127132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
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142143 1 0 0 0 0
143144 2 0 0 0 0
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145146 2 0 0 0 0
141146 1 0 0 0 0
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148149 2 0 0 0 0
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144151 1 0 0 0 0
151152 1 0 0 0 0
152153 2 0 0 0 0
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143155 1 0 0 0 0
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156157 2 0 0 0 0
156158 1 0 0 0 0
128159 1 0 0 0 0
159160 1 0 0 0 0
160161 2 0 0 0 0
160162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0078111
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC5=C(OC(C)=O)C(=C(OC(C)=O)C=C5OC(C)=O)C5=CC(OC(C)=O)=C(OC(C)=O)C=C5OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C(=C(OC5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C108H90O54/c1-43(109)133-67-25-68(134-44(2)110)27-69(26-67)158-103-92(151-61(19)127)41-84(98(107(103)155-65(23)131)96-79(142-52(10)118)28-70(135-45(3)111)29-80(96)143-53(11)119)159-102-88(149-59(17)125)36-74(37-89(102)150-60(18)126)157-100-90(161-104-93(152-62(20)128)40-83(146-56(14)122)95(106(104)154-64(22)130)75-38-77(140-50(8)116)78(141-51(9)117)39-76(75)139-49(7)115)34-73(138-48(6)114)35-91(100)162-105-94(153-63(21)129)42-85(160-101-86(147-57(15)123)32-72(137-47(5)113)33-87(101)148-58(16)124)99(108(105)156-66(24)132)97-81(144-54(12)120)30-71(136-46(4)112)31-82(97)145-55(13)121/h25-42H,1-24H3
> <INCHI_KEY>
CTGQUHKOWGHOJQ-UHFFFAOYSA-N
> <FORMULA>
C108H90O54
> <MOLECULAR_WEIGHT>
2251.854
> <EXACT_MASS>
2250.429642378
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
252
> <JCHEM_AVERAGE_POLARIZABILITY>
209.33622894109106
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(acetyloxy)-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-2-{[2',4,4',6,6'-pentakis(acetyloxy)-5-[3,5-bis(acetyloxy)phenoxy]-[1,1'-biphenyl]-2-yl]oxy}phenyl acetate
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
6.490908383999997
> <ALOGPS_LOGS>
-5.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0314865724715063
> <JCHEM_POLAR_SURFACE_AREA>
686.5800000000005
> <JCHEM_REFRACTIVITY>
526.0889999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-2-{[2',4,4',6,6'-pentakis(acetyloxy)-5-[3,5-bis(acetyloxy)phenoxy]-[1,1'-biphenyl]-2-yl]oxy}phenyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0078111 (Terfucohexaphlorethol- B tetracosa acetate)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 10.833 -6.214 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.927 -7.751 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.643 -8.601 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.264 -7.913 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.608 -6.708 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.455 -5.527 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 9.361 -3.989 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 7.983 -3.302 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 6.367 -3.589 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.779 -1.577 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 6.461 -5.126 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.177 -5.976 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.602 -8.076 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.318 -8.926 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.940 -8.239 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.655 -9.088 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.609 -8.964 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.313 -10.198 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.842 -10.016 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.450 -8.601 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.528 -7.367 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.001 -7.549 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.135 -5.952 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.664 -5.770 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.272 -4.355 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.586 -7.004 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.764 -11.250 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.157 -12.665 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.628 -12.846 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.079 -13.898 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.846 -6.701 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.130 -5.852 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.036 -4.314 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.658 -3.627 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.564 -2.090 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.849 -1.240 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.227 -1.927 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.321 -3.465 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 6.699 -4.152 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 6.792 -5.689 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 5.508 -6.539 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 8.171 -6.376 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 3.755 0.297 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 2.377 0.984 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 1.092 0.134 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 2.283 2.521 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 1.374 -4.477 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.004 -3.790 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.098 -2.253 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.289 -4.639 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 1.468 -6.014 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 0.183 -6.864 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 0.277 -8.401 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.195 -6.177 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 4.412 -10.463 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 3.127 -11.313 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 1.749 -10.626 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 3.221 -12.850 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 6.980 -8.763 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 7.074 -10.300 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 8.452 -10.988 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 5.790 -11.150 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 12.305 -8.438 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 13.589 -7.588 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.688 -8.668 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 16.172 -8.257 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.557 -6.766 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.459 -5.686 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 13.975 -6.098 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 12.877 -5.018 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 13.262 -3.527 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 14.747 -3.116 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 15.132 -1.625 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 14.034 -0.545 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 12.550 -0.957 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.164 -2.448 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 10.680 -2.859 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 9.913 -2.342 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 10.299 -0.852 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 8.098 -2.191 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 14.420 0.946 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 13.321 2.025 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 11.837 1.614 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 10.739 2.693 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 11.125 4.184 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 12.609 4.596 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 13.707 3.516 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 14.628 3.596 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 15.577 5.418 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 14.479 6.498 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 17.061 5.830 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 10.027 5.264 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 10.412 6.755 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 9.314 7.834 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 11.896 7.166 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 11.452 0.123 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 9.968 -0.289 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 8.869 0.791 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 9.582 -1.779 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 16.616 -1.213 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 17.002 0.277 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 18.486 0.689 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 19.584 -0.391 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 19.199 -1.882 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 17.152 -2.625 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 16.365 -3.707 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 16.724 -5.257 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 18.197 -5.707 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 15.598 -6.308 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 21.068 0.021 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 21.454 1.512 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 20.356 2.591 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 22.938 1.923 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 15.904 1.357 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 16.290 2.848 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 15.191 3.927 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 17.774 3.259 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 15.845 -4.195 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 17.892 -3.452 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 17.715 -2.293 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 18.990 -4.532 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 18.041 -6.354 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 18.427 -4.863 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 19.911 -4.452 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 17.329 -3.784 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 14.302 -10.159 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 15.400 -11.238 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 15.014 -12.729 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 16.113 -13.809 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 17.597 -13.397 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 17.982 -11.907 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 16.884 -10.827 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 17.270 -9.336 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 18.754 -8.925 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 19.852 -10.004 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 19.140 -7.434 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 18.695 -14.477 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 20.179 -14.066 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 21.277 -15.145 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 20.565 -12.575 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 15.727 -15.300 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 16.825 -16.379 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 16.439 -17.870 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 14.955 -18.282 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 13.857 -17.202 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 14.243 -15.711 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 13.144 -14.632 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 11.660 -15.043 0.000 0.00 0.00 C+0 HETATM 149 O UNK 0 11.275 -16.534 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 10.562 -13.963 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 14.569 -19.772 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 13.085 -20.184 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 12.700 -21.675 0.000 0.00 0.00 O+0 HETATM 154 C UNK 0 11.987 -19.104 0.000 0.00 0.00 C+0 HETATM 155 O UNK 0 17.538 -18.950 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 19.022 -18.538 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 19.407 -17.047 0.000 0.00 0.00 O+0 HETATM 158 C UNK 0 20.120 -19.618 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 13.530 -13.141 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 12.432 -12.061 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 10.948 -12.473 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 12.818 -10.570 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 63 CONECT 3 2 4 CONECT 4 3 5 59 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 32 CONECT 13 12 14 CONECT 14 13 15 55 CONECT 15 14 16 31 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 27 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 17 CONECT 23 21 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 19 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 15 32 51 CONECT 32 31 12 33 CONECT 33 32 34 38 CONECT 34 33 35 47 CONECT 35 34 36 CONECT 36 35 37 43 CONECT 37 36 38 CONECT 38 37 33 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 36 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 34 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 31 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 14 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 4 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 2 64 CONECT 64 63 65 69 CONECT 65 64 66 126 CONECT 66 65 67 CONECT 67 66 68 122 CONECT 68 67 69 CONECT 69 68 64 70 CONECT 70 69 71 CONECT 71 70 72 76 CONECT 72 71 73 118 CONECT 73 72 74 100 CONECT 74 73 75 81 CONECT 75 74 76 CONECT 76 75 71 77 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 74 82 CONECT 82 81 83 87 CONECT 83 82 84 96 CONECT 84 83 85 CONECT 85 84 86 92 CONECT 86 85 87 CONECT 87 86 82 88 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 CONECT 92 85 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 83 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 73 101 105 CONECT 101 100 102 114 CONECT 102 101 103 CONECT 103 102 104 110 CONECT 104 103 105 CONECT 105 104 100 106 CONECT 106 105 107 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 CONECT 110 103 111 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 CONECT 114 101 115 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 CONECT 118 72 119 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 CONECT 122 67 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 65 127 CONECT 127 126 128 132 CONECT 128 127 129 159 CONECT 129 128 130 141 CONECT 130 129 131 137 CONECT 131 130 132 CONECT 132 131 127 133 CONECT 133 132 134 CONECT 134 133 135 136 CONECT 135 134 CONECT 136 134 CONECT 137 130 138 CONECT 138 137 139 140 CONECT 139 138 CONECT 140 138 CONECT 141 129 142 146 CONECT 142 141 143 CONECT 143 142 144 155 CONECT 144 143 145 151 CONECT 145 144 146 CONECT 146 145 141 147 CONECT 147 146 148 CONECT 148 147 149 150 CONECT 149 148 CONECT 150 148 CONECT 151 144 152 CONECT 152 151 153 154 CONECT 153 152 CONECT 154 152 CONECT 155 143 156 CONECT 156 155 157 158 CONECT 157 156 CONECT 158 156 CONECT 159 128 160 CONECT 160 159 161 162 CONECT 161 160 CONECT 162 160 MASTER 0 0 0 0 0 0 0 0 162 0 342 0 END SMILES for NP0078111 (Terfucohexaphlorethol- B tetracosa acetate)CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC5=C(OC(C)=O)C(=C(OC(C)=O)C=C5OC(C)=O)C5=CC(OC(C)=O)=C(OC(C)=O)C=C5OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C(=C(OC5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 INCHI for NP0078111 (Terfucohexaphlorethol- B tetracosa acetate)InChI=1S/C108H90O54/c1-43(109)133-67-25-68(134-44(2)110)27-69(26-67)158-103-92(151-61(19)127)41-84(98(107(103)155-65(23)131)96-79(142-52(10)118)28-70(135-45(3)111)29-80(96)143-53(11)119)159-102-88(149-59(17)125)36-74(37-89(102)150-60(18)126)157-100-90(161-104-93(152-62(20)128)40-83(146-56(14)122)95(106(104)154-64(22)130)75-38-77(140-50(8)116)78(141-51(9)117)39-76(75)139-49(7)115)34-73(138-48(6)114)35-91(100)162-105-94(153-63(21)129)42-85(160-101-86(147-57(15)123)32-72(137-47(5)113)33-87(101)148-58(16)124)99(108(105)156-66(24)132)97-81(144-54(12)120)30-71(136-46(4)112)31-82(97)145-55(13)121/h25-42H,1-24H3 3D Structure for NP0078111 (Terfucohexaphlorethol- B tetracosa acetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C108H90O54 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2251.8540 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2250.42964 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-(acetyloxy)-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-2-{[2',4,4',6,6'-pentakis(acetyloxy)-5-[3,5-bis(acetyloxy)phenoxy]-[1,1'-biphenyl]-2-yl]oxy}phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(acetyloxy)-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-2-{[2',4,4',6,6'-pentakis(acetyloxy)-5-[3,5-bis(acetyloxy)phenoxy]-[1,1'-biphenyl]-2-yl]oxy}phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC5=C(OC(C)=O)C(=C(OC(C)=O)C=C5OC(C)=O)C5=CC(OC(C)=O)=C(OC(C)=O)C=C5OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C(=C(OC5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C108H90O54/c1-43(109)133-67-25-68(134-44(2)110)27-69(26-67)158-103-92(151-61(19)127)41-84(98(107(103)155-65(23)131)96-79(142-52(10)118)28-70(135-45(3)111)29-80(96)143-53(11)119)159-102-88(149-59(17)125)36-74(37-89(102)150-60(18)126)157-100-90(161-104-93(152-62(20)128)40-83(146-56(14)122)95(106(104)154-64(22)130)75-38-77(140-50(8)116)78(141-51(9)117)39-76(75)139-49(7)115)34-73(138-48(6)114)35-91(100)162-105-94(153-63(21)129)42-85(160-101-86(147-57(15)123)32-72(137-47(5)113)33-87(101)148-58(16)124)99(108(105)156-66(24)132)97-81(144-54(12)120)30-71(136-46(4)112)31-82(97)145-55(13)121/h25-42H,1-24H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CTGQUHKOWGHOJQ-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 | C00041916 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163068285 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
