Showing NP-Card for Anogeissinin (NP0056459)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 02:14:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 02:14:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0056459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anogeissinin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1R,2R,20R,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Anogeissinin is found in Anogeissus acuminata var. lanceolata. It was first documented in 2000 (PMID: 35476376). Based on a literature review a significant number of articles have been published on (1R,2R,20R,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone (PMID: 35477185) (PMID: 35477184) (PMID: 35477183) (PMID: 35477182) (PMID: 35477181) (PMID: 35477180). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0056459 (Anogeissinin)
Mrv1652304282204142D
153173 0 0 1 0 999 V2000
4.3756 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 -2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 -2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1828 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1931 -1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9329 -1.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3577 -2.2828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5640 -3.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8660 -3.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1056 -4.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0937 -4.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2929 -3.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1123 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 -3.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6860 -3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 -3.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 -5.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 -5.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2756 -3.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0138 -3.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0190 -4.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5923 -2.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2563 -3.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7409 -4.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5614 -4.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8974 -3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4128 -2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8585 -2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6831 -2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1175 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7274 -0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9028 -0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4033 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5798 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3163 -2.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1247 -0.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3012 -0.8373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3098 -0.0492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7738 -0.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5966 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0220 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0709 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7781 0.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1369 0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7885 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8501 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4914 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7842 0.7097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2046 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2648 1.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8844 2.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3281 2.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1523 2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5328 2.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3992 1.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8007 2.7144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4202 3.4464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5960 3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8139 4.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6249 2.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0686 3.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8928 3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2733 2.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8295 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1383 2.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5497 3.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 2.1650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7091 2.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0540 3.5379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2650 2.6524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2341 1.8280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6698 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3909 0.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2113 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2056 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8546 1.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4011 0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2096 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4715 1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1165 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9139 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7031 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2866 4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4974 4.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3110 3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4994 3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 4.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2764 5.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1720 4.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3449 2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7882 3.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3706 1.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5541 0.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 0.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 0.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 3.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 3.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 3.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 3.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3693 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6342 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 2.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 2.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7833 0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7572 -0.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -0.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 2.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 3.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 4.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5135 1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4678 2.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3593 2.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 0.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6135 -0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9802 -1.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1168 -2.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7700 -3.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0993 -4.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8682 -5.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 -3.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -2.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 -1.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
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10 9 1 1 0 0 0
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12 13 1 0 0 0 0
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11 25 1 6 0 0 0
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58 74 1 0 0 0 0
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109110 1 0 0 0 0
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M END
3D MOL for NP0056459 (Anogeissinin)
RDKit 3D
215235 0 0 0 0 0 0 0 0999 V2000
-0.0442 -3.7637 -3.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -4.1872 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 -4.8636 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -5.9617 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 -5.5674 0.6836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2692 -6.3569 1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 -7.7222 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -8.1886 2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -8.6896 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 -9.5733 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -10.4164 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 -11.2794 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 -10.4273 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 -11.3059 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 -9.5797 1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 -9.6272 2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 -8.6868 2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -7.9918 3.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 -8.6868 4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 -10.0638 4.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5438 -8.0402 5.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5059 -8.8006 5.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 -6.6732 5.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3913 -5.9971 6.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 -6.0243 4.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 -6.6355 3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 -5.7255 3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 -5.9281 4.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -4.8065 2.5861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -3.6243 2.0460 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8170 -2.5298 1.5878 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1859 -2.9209 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5168 -3.9132 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0172 -5.0147 1.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0056459 (Anogeissinin)
Mrv1652304282204142D
153173 0 0 1 0 999 V2000
4.3756 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3734 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3281 2.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1523 2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5328 2.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3992 1.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8007 2.7144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4202 3.4464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5960 3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8139 4.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6249 2.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0686 3.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8928 3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2733 2.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8295 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7835 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1383 2.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5497 3.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 2.1650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7091 2.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0540 3.5379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2650 2.6524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2341 1.8280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6698 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3909 0.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2113 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2056 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8546 1.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4011 0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2096 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4715 1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1165 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9139 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7031 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2866 4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4974 4.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3110 3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4994 3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 4.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2764 5.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1720 4.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3449 2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7882 3.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3706 1.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5541 0.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 0.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 0.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 3.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 3.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 3.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 3.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3693 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6342 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 2.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 2.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7833 0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7572 -0.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -0.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 2.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 3.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 4.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5135 1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4678 2.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3593 2.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 0.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6135 -0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9802 -1.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1168 -2.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7700 -3.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0993 -4.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8682 -5.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 -3.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -2.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 -1.3561 0.0000 O 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
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
10 9 1 1 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 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
4 21 1 0 0 0 0
16 21 1 0 0 0 0
20 22 1 0 0 0 0
19 23 1 0 0 0 0
18 24 1 0 0 0 0
11 25 1 6 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 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
28 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
43 42 1 1 0 0 0
10 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 2 0 0 0 0
38 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
44 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
59 64 1 0 0 0 0
63 65 1 1 0 0 0
62 66 1 1 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
66 71 1 0 0 0 0
70 72 1 0 0 0 0
69 73 1 0 0 0 0
58 74 1 0 0 0 0
75 57 1 1 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
84 89 1 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
93 94 1 0 0 0 0
94 95 2 0 0 0 0
90 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
78 98 1 6 0 0 0
93 99 1 0 0 0 0
92100 1 0 0 0 0
91101 1 0 0 0 0
88102 1 0 0 0 0
87103 1 0 0 0 0
86104 1 0 0 0 0
79105 1 1 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
108113 1 0 0 0 0
113114 1 0 0 0 0
114115 2 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
117118 1 0 0 0 0
118119 2 0 0 0 0
114119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
77122 1 6 0 0 0
118123 1 0 0 0 0
123124 2 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
126127 1 0 0 0 0
75127 1 0 0 0 0
127128 2 0 0 0 0
123128 1 0 0 0 0
128129 1 0 0 0 0
129130 2 0 0 0 0
129131 1 0 0 0 0
76131 1 1 0 0 0
126132 1 0 0 0 0
125133 1 0 0 0 0
124134 1 0 0 0 0
117135 1 0 0 0 0
116136 1 0 0 0 0
115137 1 0 0 0 0
112138 1 0 0 0 0
111139 1 0 0 0 0
110140 1 0 0 0 0
56141 1 0 0 0 0
52142 1 0 0 0 0
51143 1 0 0 0 0
50144 1 0 0 0 0
37145 1 0 0 0 0
36146 1 0 0 0 0
35147 1 0 0 0 0
32148 1 0 0 0 0
31149 1 0 0 0 0
30150 1 0 0 0 0
3151 1 0 0 0 0
2152 1 0 0 0 0
1153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0056459
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C(O)C([C@@H]1[C@@H]3OC(=O)C4=C1C(O)=C(O)C(O)=C4C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C97H62O56/c98-21-2-1-13(3-22(21)99)80-29(106)10-20-54(107)52(46-44-50-42(72(125)78(131)74(44)127)40-48-38(68(121)76(129)70(40)123)36-18(8-27(104)59(112)66(36)119)90(135)145-30-11-143-88(133)14-4-23(100)55(108)62(115)32(14)34-16(6-25(102)57(110)64(34)117)92(137)148-82(30)86(152-96(48)141)84(46)150-94(50)139)61(114)53(81(20)147-80)47-45-51-43(73(126)79(132)75(45)128)41-49-39(69(122)77(130)71(41)124)37-19(9-28(105)60(113)67(37)120)91(136)146-31-12-144-89(134)15-5-24(101)56(109)63(116)33(15)35-17(7-26(103)58(111)65(35)118)93(138)149-83(31)87(153-97(49)142)85(47)151-95(51)140/h1-9,29-31,46-47,80,82-87,98-132H,10-12H2/t29-,30-,31-,46-,47-,80-,82-,83-,84+,85+,86+,87+/m1/s1
> <INCHI_KEY>
NFOLCBPYGPRIFP-MABRMZKQSA-N
> <FORMULA>
C97H62O56
> <MOLECULAR_WEIGHT>
2123.507
> <EXACT_MASS>
2122.200370716
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
187.9380674638985
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
35
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,20R,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone
> <ALOGPS_LOGP>
3.72
> <JCHEM_LOGP>
6.736028433333333
> <ALOGPS_LOGS>
-1.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
21
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.388626242678556
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.026772759626384
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7311818075239644
> <JCHEM_POLAR_SURFACE_AREA>
980.2800000000005
> <JCHEM_REFRACTIVITY>
493.9748999999992
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.45e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,20R,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0056459 (Anogeissinin)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 8.168 -2.577 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.689 -4.041 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.718 -5.187 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.225 -4.869 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.703 -3.405 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.675 -2.259 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.897 -2.432 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 12.131 -1.188 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 13.427 -2.259 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 14.808 -2.941 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.601 -4.261 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 15.986 -5.741 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 14.683 -7.070 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 13.264 -7.667 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 13.305 -9.326 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 11.747 -7.402 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.410 -8.905 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.940 -9.364 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.807 -8.321 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.144 -6.819 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.614 -6.359 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 7.579 -5.896 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 7.609 -9.458 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 9.515 -10.927 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 15.448 -5.909 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 16.826 -6.596 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 16.848 -8.425 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 17.906 -5.498 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.278 -6.905 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.183 -8.151 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 19.715 -7.991 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.342 -6.584 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 19.437 -5.338 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.269 -3.945 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 21.808 -3.992 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 22.619 -2.683 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.891 -1.326 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 20.352 -1.279 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.420 -2.660 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.882 -2.754 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 18.158 -4.153 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 17.033 -1.469 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 15.496 -1.563 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.512 -0.092 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 16.378 -1.365 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 17.914 -1.252 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 18.768 -2.213 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 18.799 0.165 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 20.119 0.248 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.789 1.635 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 20.138 2.938 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 18.387 2.795 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.717 1.408 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.397 1.325 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 15.315 2.568 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.561 2.607 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.851 3.973 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 13.679 5.271 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.218 5.203 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 15.928 3.837 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 17.979 3.624 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 18.295 5.067 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 17.584 6.433 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.046 6.501 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 18.332 8.002 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 19.833 4.999 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 20.661 6.297 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.200 6.229 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 22.910 4.862 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 22.082 3.564 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 20.543 3.632 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 23.697 3.147 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 24.486 5.325 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 12.218 5.810 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 11.312 4.041 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.657 5.558 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 9.434 6.604 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 9.828 4.951 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 9.770 3.412 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 10.584 1.871 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 11.930 1.395 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 13.461 1.557 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 13.493 0.009 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 14.662 2.521 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 15.682 1.367 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 17.191 1.674 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 17.680 3.134 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 16.660 4.288 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 15.151 3.981 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 14.773 5.474 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 16.246 5.923 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 16.594 7.423 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 15.468 8.474 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 13.995 8.025 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 13.647 6.525 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 12.132 6.801 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 12.020 8.559 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 10.708 6.215 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 15.403 10.131 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 17.099 9.050 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 17.405 5.034 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 18.184 5.861 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 19.376 3.322 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 17.826 0.154 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 9.233 1.832 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 7.712 2.572 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 6.630 1.228 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 6.501 3.518 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 6.938 4.995 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 5.878 6.112 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 4.380 5.751 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 4.033 3.628 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 5.004 3.158 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 3.955 4.334 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 2.886 3.195 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 3.339 1.703 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 4.840 1.290 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 6.058 2.317 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 5.527 4.126 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 6.374 5.661 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 5.137 7.060 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 7.726 6.701 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 7.694 1.437 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 8.468 0.024 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 10.023 -0.186 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 10.986 1.044 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 10.517 2.574 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 8.836 2.768 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 8.200 4.222 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 6.651 4.282 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 8.963 5.521 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 12.683 0.825 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 10.770 -1.891 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 7.004 -0.999 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 3.821 -0.032 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 1.969 0.805 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 1.254 2.921 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 2.486 4.526 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 3.009 6.711 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 6.093 7.884 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 12.188 2.895 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 16.689 3.139 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 21.254 4.247 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 22.233 0.961 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 23.524 -0.865 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 24.182 -3.059 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 22.613 -5.402 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 21.973 -6.565 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 20.776 -9.212 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 18.491 -9.786 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 7.937 -6.822 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 6.050 -4.285 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 6.711 -2.339 0.000 0.00 0.00 O+0 CONECT 1 2 6 153 CONECT 2 1 3 152 CONECT 3 2 4 151 CONECT 4 3 5 21 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 43 CONECT 11 10 12 25 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 CONECT 17 16 18 CONECT 18 17 19 24 CONECT 19 18 20 23 CONECT 20 19 21 22 CONECT 21 20 4 16 CONECT 22 20 CONECT 23 19 CONECT 24 18 CONECT 25 11 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 CONECT 29 28 30 CONECT 30 29 31 150 CONECT 31 30 32 149 CONECT 32 31 33 148 CONECT 33 32 28 34 CONECT 34 33 35 39 CONECT 35 34 36 147 CONECT 36 35 37 146 CONECT 37 36 38 145 CONECT 38 37 39 49 CONECT 39 38 34 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 10 44 CONECT 44 43 45 54 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 53 CONECT 49 48 38 50 CONECT 50 49 51 144 CONECT 51 50 52 143 CONECT 52 51 53 142 CONECT 53 52 48 54 CONECT 54 53 44 55 CONECT 55 54 56 60 CONECT 56 55 57 141 CONECT 57 56 58 75 CONECT 58 57 59 74 CONECT 59 58 60 64 CONECT 60 59 55 61 CONECT 61 60 62 CONECT 62 61 63 66 CONECT 63 62 64 65 CONECT 64 63 59 CONECT 65 63 CONECT 66 62 67 71 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 CONECT 73 69 CONECT 74 58 CONECT 75 57 76 127 CONECT 76 75 77 131 CONECT 77 76 78 122 CONECT 78 77 79 98 CONECT 79 78 80 105 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 89 CONECT 85 84 86 CONECT 86 85 87 104 CONECT 87 86 88 103 CONECT 88 87 89 102 CONECT 89 88 84 90 CONECT 90 89 91 95 CONECT 91 90 92 101 CONECT 92 91 93 100 CONECT 93 92 94 99 CONECT 94 93 95 CONECT 95 94 90 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 78 CONECT 99 93 CONECT 100 92 CONECT 101 91 CONECT 102 88 CONECT 103 87 CONECT 104 86 CONECT 105 79 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 113 CONECT 109 108 110 CONECT 110 109 111 140 CONECT 111 110 112 139 CONECT 112 111 113 138 CONECT 113 112 108 114 CONECT 114 113 115 119 CONECT 115 114 116 137 CONECT 116 115 117 136 CONECT 117 116 118 135 CONECT 118 117 119 123 CONECT 119 118 114 120 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 77 CONECT 123 118 124 128 CONECT 124 123 125 134 CONECT 125 124 126 133 CONECT 126 125 127 132 CONECT 127 126 75 128 CONECT 128 127 123 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 76 CONECT 132 126 CONECT 133 125 CONECT 134 124 CONECT 135 117 CONECT 136 116 CONECT 137 115 CONECT 138 112 CONECT 139 111 CONECT 140 110 CONECT 141 56 CONECT 142 52 CONECT 143 51 CONECT 144 50 CONECT 145 37 CONECT 146 36 CONECT 147 35 CONECT 148 32 CONECT 149 31 CONECT 150 30 CONECT 151 3 CONECT 152 2 CONECT 153 1 MASTER 0 0 0 0 0 0 0 0 153 0 346 0 END SMILES for NP0056459 (Anogeissinin)O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C(O)C([C@@H]1[C@@H]3OC(=O)C4=C1C(O)=C(O)C(O)=C4C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C2O INCHI for NP0056459 (Anogeissinin)InChI=1S/C97H62O56/c98-21-2-1-13(3-22(21)99)80-29(106)10-20-54(107)52(46-44-50-42(72(125)78(131)74(44)127)40-48-38(68(121)76(129)70(40)123)36-18(8-27(104)59(112)66(36)119)90(135)145-30-11-143-88(133)14-4-23(100)55(108)62(115)32(14)34-16(6-25(102)57(110)64(34)117)92(137)148-82(30)86(152-96(48)141)84(46)150-94(50)139)61(114)53(81(20)147-80)47-45-51-43(73(126)79(132)75(45)128)41-49-39(69(122)77(130)71(41)124)37-19(9-28(105)60(113)67(37)120)91(136)146-31-12-144-89(134)15-5-24(101)56(109)63(116)33(15)35-17(7-26(103)58(111)65(35)118)93(138)149-83(31)87(153-97(49)142)85(47)151-95(51)140/h1-9,29-31,46-47,80,82-87,98-132H,10-12H2/t29-,30-,31-,46-,47-,80-,82-,83-,84+,85+,86+,87+/m1/s1 3D Structure for NP0056459 (Anogeissinin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C97H62O56 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2123.5070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2122.20037 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,20R,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,20R,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C(O)C([C@@H]1[C@@H]3OC(=O)C4=C1C(O)=C(O)C(O)=C4C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C97H62O56/c98-21-2-1-13(3-22(21)99)80-29(106)10-20-54(107)52(46-44-50-42(72(125)78(131)74(44)127)40-48-38(68(121)76(129)70(40)123)36-18(8-27(104)59(112)66(36)119)90(135)145-30-11-143-88(133)14-4-23(100)55(108)62(115)32(14)34-16(6-25(102)57(110)64(34)117)92(137)148-82(30)86(152-96(48)141)84(46)150-94(50)139)61(114)53(81(20)147-80)47-45-51-43(73(126)79(132)75(45)128)41-49-39(69(122)77(130)71(41)124)37-19(9-28(105)60(113)67(37)120)91(136)146-31-12-144-89(134)15-5-24(101)56(109)63(116)33(15)35-17(7-26(103)58(111)65(35)118)93(138)149-83(31)87(153-97(49)142)85(47)151-95(51)140/h1-9,29-31,46-47,80,82-87,98-132H,10-12H2/t29-,30-,31-,46-,47-,80-,82-,83-,84+,85+,86+,87+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NFOLCBPYGPRIFP-MABRMZKQSA-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 complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Complex tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Complex tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | 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 | 163183872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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