Showing NP-Card for Nobotanin I (NP0074276)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 19:26:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 19:26:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0074276 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Nobotanin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [(23S,24R,26S,27S,49S,50R,52R,53R,69R,74S)-4,5,6,16,17,18,32,33,34,42,43,44,58,59,60,63,64,70,71,78,79-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-26,52-bis(3,4,5-trihydroxybenzoyloxy)-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.3¹³,²⁴.3²³,³⁷.2¹¹,¹⁴.2³⁶,³⁹.0³,⁸.0¹⁵,²⁰.0³⁰,³⁵.0⁴¹,⁴⁶.0⁵³,⁶⁹.0⁵⁶,⁶¹.0⁶²,⁶⁶.0²⁷,⁷⁴]Nonaheptaconta-1(64),3,5,7,11(79),12,14(78),15,17,19,30,32,34,36(71),37,39(70),41,43,45,56,58,60,62,65-tetracosaen-50-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Nobotanin I is found in Medinilla magnifica and Tibouchina multiflora. It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on [(23S,24R,26S,27S,49S,50R,52R,53R,69R,74S)-4,5,6,16,17,18,32,33,34,42,43,44,58,59,60,63,64,70,71,78,79-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-26,52-bis(3,4,5-trihydroxybenzoyloxy)-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.3¹³,²⁴.3²³,³⁷.2¹¹,¹⁴.2³⁶,³⁹.0³,⁸.0¹⁵,²⁰.0³⁰,³⁵.0⁴¹,⁴⁶.0⁵³,⁶⁹.0⁵⁶,⁶¹.0⁶²,⁶⁶.0²⁷,⁷⁴]Nonaheptaconta-1(64),3,5,7,11(79),12,14(78),15,17,19,30,32,34,36(71),37,39(70),41,43,45,56,58,60,62,65-tetracosaen-50-yl]methyl 3,4,5-trihydroxybenzoate (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0074276 (Nobotanin I)Mrv1652304282221262D 145161 0 0 1 0 999 V2000 0.4160 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 0.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 0.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 2.6848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2808 3.1087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3485 4.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 4.4787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0058 3.9922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8682 3.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 3.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 4.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 3.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1504 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 1.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0938 1.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5894 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2963 -0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8197 -1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1394 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1039 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7905 -3.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5917 -3.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7663 -3.6070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4389 -4.3820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6144 -4.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0755 -3.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2186 -3.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -3.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -3.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 -4.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -2.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -1.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 -2.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -1.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -2.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -2.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 -3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 -3.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 -1.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 -2.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3938 -3.0642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2320 -2.9399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3144 -2.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 -0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9446 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -0.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -0.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 -5.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 -6.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6172 -6.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1311 -6.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9488 -6.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4522 -6.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1377 -7.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3200 -7.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -7.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9921 -8.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6574 -8.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3002 -6.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9579 -1.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4567 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1370 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3185 -0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9069 -0.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3126 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2982 0.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8099 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9566 2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2080 3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6532 4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 4.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8118 4.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 2.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 3.1605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0894 2.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 3.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 5.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 6.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 6.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 7.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 6.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 6.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 6.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 7.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 7.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 8.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 7.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 5.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4401 2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 1.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8909 -0.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 0.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 1.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9269 2.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 2.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 2.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -0.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -1.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -2.6101 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 14 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 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 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 1 49 1 0 0 0 0 49 50 2 0 0 0 0 47 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 45 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 57 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 66 65 1 6 0 0 0 40 66 1 0 0 0 0 66 67 1 0 0 0 0 37 67 1 0 0 0 0 67 68 1 6 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 31 71 1 0 0 0 0 71 72 2 0 0 0 0 28 72 1 0 0 0 0 52 73 1 0 0 0 0 51 74 1 0 0 0 0 38 75 1 6 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 82 84 1 0 0 0 0 81 85 1 0 0 0 0 80 86 1 0 0 0 0 33 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 32 90 1 0 0 0 0 90 91 1 0 0 0 0 89 92 1 0 0 0 0 88 93 1 0 0 0 0 30 94 1 0 0 0 0 29 95 1 0 0 0 0 26 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 25 99 1 0 0 0 0 98100 1 0 0 0 0 97101 1 0 0 0 0 96102 1 0 0 0 0 21103 1 0 0 0 0 17103 1 0 0 0 0 103104 1 6 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 105107 1 0 0 0 0 11107 1 0 0 0 0 107108 2 0 0 0 0 8108 1 0 0 0 0 20109 1 1 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 116117 1 0 0 0 0 117118 2 0 0 0 0 113118 1 0 0 0 0 117119 1 0 0 0 0 116120 1 0 0 0 0 115121 1 0 0 0 0 18122 1 6 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 125130 1 0 0 0 0 129131 1 0 0 0 0 128132 1 0 0 0 0 127133 1 0 0 0 0 13134 1 0 0 0 0 134135 2 0 0 0 0 135136 1 0 0 0 0 136137 2 0 0 0 0 12137 1 0 0 0 0 137138 1 0 0 0 0 136139 1 0 0 0 0 135140 1 0 0 0 0 10141 1 0 0 0 0 9142 1 0 0 0 0 5143 1 0 0 0 0 4144 1 0 0 0 0 3145 1 0 0 0 0 M END 3D MOL for NP0074276 (Nobotanin I)RDKit 3D 203219 0 0 0 0 0 0 0 0999 V2000 -3.7453 -4.5508 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 -3.9876 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -2.7106 2.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -1.8521 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 -1.7102 0.5134 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0312 -1.4098 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4124 -0.2972 0.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8651 -0.2298 0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5311 -0.3452 2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 -0.4660 3.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9633 -0.3085 2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7471 -0.1456 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1321 -0.1517 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8919 0.0052 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7596 -0.3392 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1462 -0.3469 2.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9960 -0.5118 3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7428 -0.6657 4.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6428 -0.4914 3.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 1.0004 0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3619 1.8127 -0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 2.0882 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 1.5356 -1.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 2.8585 -2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 2.4176 -3.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 3.0314 -5.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 2.4918 -6.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 4.2889 -4.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 5.0175 -6.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 4.7756 -3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 6.0516 -3.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 4.1157 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 4.7373 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 3.9969 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 4.6207 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 5.8937 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 6.5866 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 7.8723 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 6.0124 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1585 6.6704 -1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 6.7366 2.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 6.6187 3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 5.6434 3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 5.6959 4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 6.6913 5.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 6.6801 7.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 7.6964 5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 8.7626 6.4021 O 0 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4567 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1370 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3185 -0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9069 -0.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3126 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2982 0.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8099 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9566 2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2080 3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6532 4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 4.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8118 4.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 2.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 3.1605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0894 2.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 3.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 5.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 6.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 6.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 7.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 6.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 6.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 6.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 7.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 7.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 8.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 7.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 5.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4401 2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 1.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8909 -0.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 0.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 1.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9269 2.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 2.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 2.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -0.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -1.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -2.6101 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 14 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 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 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 1 49 1 0 0 0 0 49 50 2 0 0 0 0 47 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 45 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 57 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 66 65 1 6 0 0 0 40 66 1 0 0 0 0 66 67 1 0 0 0 0 37 67 1 0 0 0 0 67 68 1 6 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 31 71 1 0 0 0 0 71 72 2 0 0 0 0 28 72 1 0 0 0 0 52 73 1 0 0 0 0 51 74 1 0 0 0 0 38 75 1 6 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 82 84 1 0 0 0 0 81 85 1 0 0 0 0 80 86 1 0 0 0 0 33 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 32 90 1 0 0 0 0 90 91 1 0 0 0 0 89 92 1 0 0 0 0 88 93 1 0 0 0 0 30 94 1 0 0 0 0 29 95 1 0 0 0 0 26 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 25 99 1 0 0 0 0 98100 1 0 0 0 0 97101 1 0 0 0 0 96102 1 0 0 0 0 21103 1 0 0 0 0 17103 1 0 0 0 0 103104 1 6 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 105107 1 0 0 0 0 11107 1 0 0 0 0 107108 2 0 0 0 0 8108 1 0 0 0 0 20109 1 1 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 116117 1 0 0 0 0 117118 2 0 0 0 0 113118 1 0 0 0 0 117119 1 0 0 0 0 116120 1 0 0 0 0 115121 1 0 0 0 0 18122 1 6 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 125130 1 0 0 0 0 129131 1 0 0 0 0 128132 1 0 0 0 0 127133 1 0 0 0 0 13134 1 0 0 0 0 134135 2 0 0 0 0 135136 1 0 0 0 0 136137 2 0 0 0 0 12137 1 0 0 0 0 137138 1 0 0 0 0 136139 1 0 0 0 0 135140 1 0 0 0 0 10141 1 0 0 0 0 9142 1 0 0 0 0 5143 1 0 0 0 0 4144 1 0 0 0 0 3145 1 0 0 0 0 M END > <DATABASE_ID> NP0074276 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5=C(O)C(O)=C6C(=C5)C(=O)OC[C@H]5O[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H]7OC(=O)C8=C(C(O)=C(O)C(O)=C8)C8=C(O)C(O)=C(OC9=C(C=C(O)C(O)=C9O)C(=O)O[C@@H]1[C@H]2OC(=O)C3=C4)C=C8C(=O)O[C@H]7[C@H]5OC(=O)C1=C6C(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C89H58O56/c90-28-1-17(2-29(91)50(28)101)77(120)131-15-42-72-74-76(88(136-42)144-78(121)18-3-30(92)51(102)31(93)4-18)143-83(126)22-9-36(98)55(106)63(114)46(22)48-24(85(128)141-74)13-39(58(109)65(48)116)133-69-26(10-37(99)56(107)67(69)118)86(129)135-41-12-23-47(64(115)60(41)111)44-20(7-34(96)53(104)61(44)112)81(124)138-71-43(16-132-80(23)123)137-89(145-79(122)19-5-32(94)52(103)33(95)6-19)75-73(71)140-84(127)25-14-40(134-70-27(87(130)139-72)11-38(100)57(108)68(70)119)59(110)66(117)49(25)45-21(82(125)142-75)8-35(97)54(105)62(45)113/h1-14,42-43,71-76,88-119H,15-16H2/t42-,43-,71+,72+,73+,74-,75+,76-,88-,89+/m1/s1 > <INCHI_KEY> CBXMRQSWJCCTJZ-JUGYLGOBSA-N > <FORMULA> C89H58O56 > <MOLECULAR_WEIGHT> 2023.387 > <EXACT_MASS> 2022.169070588 > <JCHEM_ACCEPTOR_COUNT> 43 > <JCHEM_ATOM_COUNT> 203 > <JCHEM_AVERAGE_POLARIZABILITY> 177.86400568319686 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 30 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (23S,24R,26S,27S,49S,50R,52R,53R,69R,74S)-4,5,6,16,17,18,32,33,34,42,43,44,58,59,60,63,64,70,71,78,79-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-52-(3,4,5-trihydroxybenzoyloxy)-50-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.3^{13,24}.3^{23,37}.2^{11,14}.2^{36,39}.0^{3,8}.0^{15,20}.0^{30,35}.0^{41,46}.0^{53,69}.0^{56,61}.0^{62,66}.0^{27,74}]nonaheptaconta-1(64),3,5,7,11(79),12,14(78),15(20),16,18,30(35),31,33,36(71),37,39(70),41(46),42,44,56(61),57,59,62,65-tetracosaen-26-yl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 4.09 > <JCHEM_LOGP> 9.168417185333332 > <ALOGPS_LOGS> -2.66 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 17 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 6.0723612017443145 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.482710155805048 > <JCHEM_PKA_STRONGEST_BASIC> -4.792737501601171 > <JCHEM_POLAR_SURFACE_AREA> 933.1200000000007 > <JCHEM_REFRACTIVITY> 458.89689999999956 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.39e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (23S,24R,26S,27S,49S,50R,52R,53R,69R,74S)-4,5,6,16,17,18,32,33,34,42,43,44,58,59,60,63,64,70,71,78,79-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-52-(3,4,5-trihydroxybenzoyloxy)-50-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.3^{13,24}.3^{23,37}.2^{11,14}.2^{36,39}.0^{3,8}.0^{15,20}.0^{30,35}.0^{41,46}.0^{53,69}.0^{56,61}.0^{62,66}.0^{27,74}]nonaheptaconta-1(64),3,5,7,11(79),12,14(78),15(20),16,18,30(35),31,33,36(71),37,39(70),41(46),42,44,56(61),57,59,62,65-tetracosaen-26-yl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0074276 (Nobotanin I)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 0.777 -1.924 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.174 -3.341 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.355 -3.527 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.281 -2.297 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.678 -0.879 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.149 -0.693 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.269 0.925 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 0.965 1.949 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.811 0.639 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.340 0.644 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.122 1.980 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.570 1.338 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.104 1.207 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.524 1.920 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 8.410 0.375 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 8.898 3.447 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 8.518 5.012 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.857 5.803 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 9.984 7.522 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 8.697 8.360 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.477 7.452 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 9.087 6.865 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 10.901 6.568 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 10.748 8.436 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 12.312 5.715 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.347 4.575 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 14.426 3.261 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 15.408 1.975 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.975 2.129 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.900 0.878 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.353 -0.602 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.330 -1.917 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.927 -3.337 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.861 -5.001 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 20.142 -5.982 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 17.905 -6.277 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 16.364 -6.733 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.753 -8.180 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 14.214 -8.399 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 13.208 -7.191 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.608 -7.288 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 10.113 -6.779 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 8.742 -6.007 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 7.868 -7.480 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 7.700 -4.796 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.133 -4.981 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.102 -3.772 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 3.509 -3.531 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 2.099 -2.771 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 1.868 -4.391 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 5.750 -2.350 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.281 -2.114 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.262 -3.318 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 9.619 -2.516 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 11.054 -1.958 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.865 -2.398 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.020 -4.444 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.585 -5.002 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 9.384 -4.038 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 8.554 -5.134 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 11.105 -6.393 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 12.836 -5.930 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 12.260 -2.951 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 14.032 -3.493 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 12.953 -4.368 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 13.802 -5.720 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 15.366 -5.488 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 15.520 -3.890 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 15.391 -2.304 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 13.932 -1.435 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 15.767 -0.759 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 14.830 0.508 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 7.787 -0.723 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 5.048 -1.142 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 16.182 -9.717 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 15.671 -11.230 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 14.219 -11.918 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 17.045 -12.044 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 18.571 -11.840 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 19.511 -13.061 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 18.924 -14.484 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 17.397 -14.688 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 16.458 -13.468 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 16.785 -16.159 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 19.894 -15.746 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 21.094 -12.867 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 20.455 -3.530 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 21.386 -2.303 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 20.789 -0.883 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 19.261 -0.690 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 20.274 0.796 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 22.226 -0.111 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 22.984 -2.484 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 19.223 1.639 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 18.312 3.142 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 14.852 4.902 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 15.322 6.369 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 14.286 7.509 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 12.781 7.182 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 14.986 8.995 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 16.449 7.573 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 16.424 5.591 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 7.214 5.900 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 5.767 5.240 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 4.349 4.563 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 3.124 5.803 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 3.331 3.361 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 1.747 3.330 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 8.572 10.010 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 7.542 11.219 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 7.504 12.828 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 8.666 13.922 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 5.887 12.895 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 4.809 11.794 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 3.318 12.178 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 2.904 13.661 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 3.981 14.761 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 5.473 14.378 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 3.567 16.244 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 1.412 14.044 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 2.240 11.077 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 11.212 5.199 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 12.022 4.006 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 11.264 2.610 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 12.426 2.640 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 13.783 3.367 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 15.092 2.556 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 15.043 1.016 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 13.686 0.289 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 12.377 1.101 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 14.730 -0.878 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 16.625 0.503 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 16.631 3.365 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 7.984 2.471 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 7.330 3.865 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 5.796 3.995 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 4.916 2.732 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 3.563 4.140 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 4.709 5.590 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 6.660 5.177 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 3.938 -0.750 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 1.031 -0.735 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 -3.078 0.027 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 -3.932 -2.486 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 -2.347 -4.872 0.000 0.00 0.00 O+0 CONECT 1 2 6 49 CONECT 2 1 3 CONECT 3 2 4 145 CONECT 4 3 5 144 CONECT 5 4 6 143 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 108 CONECT 9 8 10 142 CONECT 10 9 11 141 CONECT 11 10 12 107 CONECT 12 11 13 137 CONECT 13 12 14 134 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 103 CONECT 18 17 19 122 CONECT 19 18 20 CONECT 20 19 21 109 CONECT 21 20 22 103 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 99 CONECT 26 25 27 96 CONECT 27 26 28 CONECT 28 27 29 72 CONECT 29 28 30 95 CONECT 30 29 31 94 CONECT 31 30 32 71 CONECT 32 31 33 90 CONECT 33 32 34 87 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 67 CONECT 38 37 39 75 CONECT 39 38 40 CONECT 40 39 41 66 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 53 CONECT 46 45 47 CONECT 47 46 48 51 CONECT 48 47 49 CONECT 49 48 1 50 CONECT 50 49 CONECT 51 47 52 74 CONECT 52 51 53 73 CONECT 53 52 45 54 CONECT 54 53 55 59 CONECT 55 54 56 63 CONECT 56 55 57 CONECT 57 56 58 62 CONECT 58 57 59 61 CONECT 59 58 54 60 CONECT 60 59 CONECT 61 58 CONECT 62 57 CONECT 63 55 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 40 67 CONECT 67 66 37 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 31 72 CONECT 72 71 28 CONECT 73 52 CONECT 74 51 CONECT 75 38 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 83 CONECT 79 78 80 CONECT 80 79 81 86 CONECT 81 80 82 85 CONECT 82 81 83 84 CONECT 83 82 78 CONECT 84 82 CONECT 85 81 CONECT 86 80 CONECT 87 33 88 CONECT 88 87 89 93 CONECT 89 88 90 92 CONECT 90 89 32 91 CONECT 91 90 CONECT 92 89 CONECT 93 88 CONECT 94 30 CONECT 95 29 CONECT 96 26 97 102 CONECT 97 96 98 101 CONECT 98 97 99 100 CONECT 99 98 25 CONECT 100 98 CONECT 101 97 CONECT 102 96 CONECT 103 21 17 104 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 11 108 CONECT 108 107 8 CONECT 109 20 110 CONECT 110 109 111 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 114 118 CONECT 114 113 115 CONECT 115 114 116 121 CONECT 116 115 117 120 CONECT 117 116 118 119 CONECT 118 117 113 CONECT 119 117 CONECT 120 116 CONECT 121 115 CONECT 122 18 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 126 130 CONECT 126 125 127 CONECT 127 126 128 133 CONECT 128 127 129 132 CONECT 129 128 130 131 CONECT 130 129 125 CONECT 131 129 CONECT 132 128 CONECT 133 127 CONECT 134 13 135 CONECT 135 134 136 140 CONECT 136 135 137 139 CONECT 137 136 12 138 CONECT 138 137 CONECT 139 136 CONECT 140 135 CONECT 141 10 CONECT 142 9 CONECT 143 5 CONECT 144 4 CONECT 145 3 MASTER 0 0 0 0 0 0 0 0 145 0 322 0 END SMILES for NP0074276 (Nobotanin I)OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5=C(O)C(O)=C6C(=C5)C(=O)OC[C@H]5O[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H]7OC(=O)C8=C(C(O)=C(O)C(O)=C8)C8=C(O)C(O)=C(OC9=C(C=C(O)C(O)=C9O)C(=O)O[C@@H]1[C@H]2OC(=O)C3=C4)C=C8C(=O)O[C@H]7[C@H]5OC(=O)C1=C6C(O)=C(O)C(O)=C1 INCHI for NP0074276 (Nobotanin I)InChI=1S/C89H58O56/c90-28-1-17(2-29(91)50(28)101)77(120)131-15-42-72-74-76(88(136-42)144-78(121)18-3-30(92)51(102)31(93)4-18)143-83(126)22-9-36(98)55(106)63(114)46(22)48-24(85(128)141-74)13-39(58(109)65(48)116)133-69-26(10-37(99)56(107)67(69)118)86(129)135-41-12-23-47(64(115)60(41)111)44-20(7-34(96)53(104)61(44)112)81(124)138-71-43(16-132-80(23)123)137-89(145-79(122)19-5-32(94)52(103)33(95)6-19)75-73(71)140-84(127)25-14-40(134-70-27(87(130)139-72)11-38(100)57(108)68(70)119)59(110)66(117)49(25)45-21(82(125)142-75)8-35(97)54(105)62(45)113/h1-14,42-43,71-76,88-119H,15-16H2/t42-,43-,71+,72+,73+,74-,75+,76-,88-,89+/m1/s1 3D Structure for NP0074276 (Nobotanin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C89H58O56 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2023.3870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2022.16907 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (23S,24R,26S,27S,49S,50R,52R,53R,69R,74S)-4,5,6,16,17,18,32,33,34,42,43,44,58,59,60,63,64,70,71,78,79-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-52-(3,4,5-trihydroxybenzoyloxy)-50-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.3^{13,24}.3^{23,37}.2^{11,14}.2^{36,39}.0^{3,8}.0^{15,20}.0^{30,35}.0^{41,46}.0^{53,69}.0^{56,61}.0^{62,66}.0^{27,74}]nonaheptaconta-1(64),3,5,7,11(79),12,14(78),15(20),16,18,30(35),31,33,36(71),37,39(70),41(46),42,44,56(61),57,59,62,65-tetracosaen-26-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (23S,24R,26S,27S,49S,50R,52R,53R,69R,74S)-4,5,6,16,17,18,32,33,34,42,43,44,58,59,60,63,64,70,71,78,79-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-52-(3,4,5-trihydroxybenzoyloxy)-50-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.3^{13,24}.3^{23,37}.2^{11,14}.2^{36,39}.0^{3,8}.0^{15,20}.0^{30,35}.0^{41,46}.0^{53,69}.0^{56,61}.0^{62,66}.0^{27,74}]nonaheptaconta-1(64),3,5,7,11(79),12,14(78),15(20),16,18,30(35),31,33,36(71),37,39(70),41(46),42,44,56(61),57,59,62,65-tetracosaen-26-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5=C(O)C(O)=C6C(=C5)C(=O)OC[C@H]5O[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H]7OC(=O)C8=C(C(O)=C(O)C(O)=C8)C8=C(O)C(O)=C(OC9=C(C=C(O)C(O)=C9O)C(=O)O[C@@H]1[C@H]2OC(=O)C3=C4)C=C8C(=O)O[C@H]7[C@H]5OC(=O)C1=C6C(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C89H58O56/c90-28-1-17(2-29(91)50(28)101)77(120)131-15-42-72-74-76(88(136-42)144-78(121)18-3-30(92)51(102)31(93)4-18)143-83(126)22-9-36(98)55(106)63(114)46(22)48-24(85(128)141-74)13-39(58(109)65(48)116)133-69-26(10-37(99)56(107)67(69)118)86(129)135-41-12-23-47(64(115)60(41)111)44-20(7-34(96)53(104)61(44)112)81(124)138-71-43(16-132-80(23)123)137-89(145-79(122)19-5-32(94)52(103)33(95)6-19)75-73(71)140-84(127)25-14-40(134-70-27(87(130)139-72)11-38(100)57(108)68(70)119)59(110)66(117)49(25)45-21(82(125)142-75)8-35(97)54(105)62(45)113/h1-14,42-43,71-76,88-119H,15-16H2/t42-,43-,71+,72+,73+,74-,75+,76-,88-,89+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CBXMRQSWJCCTJZ-JUGYLGOBSA-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable 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 | 162810576 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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