Showing NP-Card for Triscutin A (NP0082638)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 03:43:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 03:43:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0082638 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Triscutin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 16,35,57-Trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0²,²⁷.0⁴,²⁵.0⁶,²³.0⁹,²².0¹⁰,¹⁹.0¹³,¹⁸.0²⁸,⁴¹.0²⁹,³⁸.0³²,³⁷.0⁴⁴,⁶⁹.0⁴⁶,⁶⁷.0⁴⁷,⁶⁴.0⁵⁰,⁶³.0⁵¹,⁶⁰.0⁵⁴,⁵⁹]Heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triscutin A is found in Maytenus scutioides . Based on a literature review very few articles have been published on 16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0²,²⁷.0⁴,²⁵.0⁶,²³.0⁹,²².0¹⁰,¹⁹.0¹³,¹⁸.0²⁸,⁴¹.0²⁹,³⁸.0³²,³⁷.0⁴⁴,⁶⁹.0⁴⁶,⁶⁷.0⁴⁷,⁶⁴.0⁵⁰,⁶³.0⁵¹,⁶⁰.0⁵⁴,⁵⁹]Heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0082638 (Triscutin A)Mrv1652304292205432D 102118 0 0 1 0 999 V2000 7.6884 1.4374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2446 2.1329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8612 3.1232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6854 3.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8929 2.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9563 0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7805 0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1609 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 1.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4289 0.8883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0485 0.1563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2243 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4923 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1119 -1.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3165 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6969 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6335 1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4577 1.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9015 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5211 0.2661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9649 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7891 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1695 0.3393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7257 1.0348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1061 1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9302 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3740 1.1080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9936 0.3759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4374 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2616 -0.2830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6420 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1982 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3270 -1.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9800 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9878 -1.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6905 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6827 0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7544 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2819 1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6132 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1407 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6681 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5760 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0658 3.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6220 4.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 4.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1812 3.5604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6250 2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8295 3.6336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3858 4.3291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7661 5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 5.0977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0341 4.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6537 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5825 5.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2931 6.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8642 6.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 7.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2699 5.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 4.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2733 2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4838 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 0.5589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6308 -0.1732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0746 -0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -0.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3628 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7432 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 0.4491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1583 -0.2830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6021 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 1.1080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0949 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 1.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 2.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 1.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 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 8 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 6 0 0 0 33 37 1 1 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 30 41 1 1 0 0 0 27 42 1 1 0 0 0 26 43 1 6 0 0 0 23 44 1 6 0 0 0 13 45 1 1 0 0 0 12 46 1 1 0 0 0 7 47 1 0 0 0 0 4 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 3 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 59 1 0 0 0 0 57 60 1 6 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 57 64 1 1 0 0 0 54 65 1 1 0 0 0 51 66 1 6 0 0 0 50 67 1 1 0 0 0 4 68 1 1 0 0 0 2 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 1 72 1 6 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 70 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 6 0 0 0 79 80 1 0 0 0 0 74 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 77 84 1 0 0 0 0 82 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 81 88 1 0 0 0 0 86 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 85 92 1 1 0 0 0 91 93 1 1 0 0 0 91 94 1 6 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 86 98 1 1 0 0 0 82 99 1 1 0 0 0 81100 1 6 0 0 0 77101 1 1 0 0 0 73102 1 0 0 0 0 M END 3D MOL for NP0082638 (Triscutin A)RDKit 3D 224240 0 0 0 0 0 0 0 0999 V2000 -7.4889 8.7871 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4910 7.8192 1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3793 7.4627 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3386 7.9852 -0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3811 6.3997 0.9749 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1734 7.0162 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2108 6.1508 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0030 4.9026 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2632 3.6870 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9776 3.4513 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5277 2.4794 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4593 1.4411 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0803 2.1004 -0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3190 2.9010 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9815 1.1354 -1.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4539 1.2324 -2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 1.9321 -2.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 0.9797 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 0.4706 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8045 -0.4370 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -0.7910 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 -0.2913 -1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 0.5954 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 1.1400 -3.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -0.7359 -2.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -1.9843 -1.8453 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1044 -1.9131 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 -2.8957 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -2.8601 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -1.8047 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 -0.8225 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 -0.8912 -2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 0.1913 -3.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 0.2160 -2.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 -0.1999 -3.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0015 -1.1241 -4.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 0.8909 -3.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 1.1808 -5.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 1.6580 -3.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 1.1055 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -0.1522 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -0.6530 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 0.1346 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9941 1.3124 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4935 1.9684 -1.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6413 3.1609 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6058 2.2858 -2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9765 2.2098 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9891 2.7869 -0.1781 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5040 4.1980 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3844 2.8611 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2567 3.6634 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2078 4.6206 0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5425 5.6824 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5594 3.9901 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7218 2.8088 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5787 4.7043 0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8441 4.0927 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7374 5.3674 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6143 4.7787 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3840 3.2807 1.8455 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6192 2.6429 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1989 2.9228 2.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 2.6001 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 1.8775 0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9318 0.6394 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -0.9518 -2.2618 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8700 -2.0111 -3.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -1.7468 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -4.0093 -0.3817 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1490 -5.0038 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -4.5629 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -5.8291 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -5.5065 1.7177 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9834 -5.3885 3.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -6.7391 1.6134 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4163 -7.9125 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 -9.2170 1.3541 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1493 -9.3480 2.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -10.3302 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -10.1922 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -11.6381 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -12.7786 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 -9.2164 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -7.8994 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -6.7235 0.9709 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6360 -6.7140 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7613 -5.4866 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -4.3502 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -4.1968 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9841 -3.2449 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -3.4076 0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0533 -2.6812 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7274 -1.6686 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9141 0.8900 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2963 -0.2427 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 2.1342 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4616 3.2946 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9100 2.9175 0.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2253 2.2858 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8402 4.1120 0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6418 5.1432 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 9.8154 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7509 8.6030 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 8.6664 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1867 6.5506 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6202 6.7843 3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3201 8.1007 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6295 6.2766 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9550 7.0038 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1846 4.6479 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9966 5.0473 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0860 3.5681 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8121 4.1598 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9696 2.3690 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4356 1.9025 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8992 2.8166 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6273 0.9421 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4972 0.6115 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1080 3.6440 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4312 3.3790 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8152 2.1699 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5613 0.1347 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0517 1.5995 -3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2121 0.1719 -2.8437 H 0 0 0 0 0 0 0 0 0 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1 0 1104 1 0 1105 1 0 6106 1 0 6107 1 0 6108 1 0 7109 1 0 7110 1 0 8111 1 0 8112 1 0 10113 1 0 10114 1 0 10115 1 0 11116 1 0 11117 1 0 12118 1 0 12119 1 0 14120 1 0 14121 1 0 14122 1 0 15123 1 6 16124 1 0 16125 1 0 17126 1 0 17127 1 0 24129 1 0 24130 1 0 24131 1 0 93211 1 6 26132 1 6 29133 1 0 68174 1 0 68175 1 0 68176 1 0 42139 1 0 43140 1 0 46141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 50148 1 0 50149 1 0 50150 1 0 51151 1 1 52152 1 0 52153 1 0 54154 1 0 54155 1 0 54156 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 62164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 64169 1 0 64170 1 0 66171 1 0 66172 1 0 66173 1 0 58157 1 0 58158 1 0 58159 1 0 39138 1 0 36137 1 0 33134 1 0 33135 1 0 33136 1 0 71177 1 0 71178 1 0 71179 1 0 72180 1 0 72181 1 0 73182 1 0 73183 1 0 75184 1 0 75185 1 0 75186 1 0 76187 1 1 77188 1 0 77189 1 0 79190 1 0 79191 1 0 79192 1 0 84196 1 0 84197 1 0 85198 1 0 85199 1 0 87200 1 0 87201 1 0 87202 1 0 88203 1 0 88204 1 0 89205 1 0 89206 1 0 91207 1 0 91208 1 0 91209 1 0 92210 1 1 83193 1 0 83194 1 0 83195 1 0 20128 1 0 96212 1 0 96213 1 0 96214 1 0 97215 1 0 97216 1 0 98217 1 0 98218 1 0 100219 1 0 100220 1 0 100221 1 0 101222 1 6 102223 1 0 102224 1 0 M END 3D SDF for NP0082638 (Triscutin A)Mrv1652304292205432D 102118 0 0 1 0 999 V2000 7.6884 1.4374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2446 2.1329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8612 3.1232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6854 3.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8929 2.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9563 0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7805 0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1609 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 1.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4289 0.8883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0485 0.1563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2243 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4923 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1119 -1.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3165 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6969 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6335 1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4577 1.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9015 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5211 0.2661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9649 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7891 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1695 0.3393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7257 1.0348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1061 1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9302 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3740 1.1080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9936 0.3759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4374 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2616 -0.2830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6420 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1982 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3270 -1.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9800 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9878 -1.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6905 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6827 0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7544 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2819 1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6132 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1407 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6681 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5760 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0658 3.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6220 4.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 4.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1812 3.5604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6250 2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8295 3.6336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3858 4.3291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7661 5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 5.0977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0341 4.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6537 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5825 5.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2931 6.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8642 6.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 7.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2699 5.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 4.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2733 2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4838 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 0.5589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6308 -0.1732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0746 -0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -0.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3628 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7432 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 0.4491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1583 -0.2830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6021 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 1.1080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0949 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 1.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 2.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 1.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 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 8 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 6 0 0 0 33 37 1 1 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 30 41 1 1 0 0 0 27 42 1 1 0 0 0 26 43 1 6 0 0 0 23 44 1 6 0 0 0 13 45 1 1 0 0 0 12 46 1 1 0 0 0 7 47 1 0 0 0 0 4 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 3 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 59 1 0 0 0 0 57 60 1 6 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 57 64 1 1 0 0 0 54 65 1 1 0 0 0 51 66 1 6 0 0 0 50 67 1 1 0 0 0 4 68 1 1 0 0 0 2 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 1 72 1 6 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 70 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 6 0 0 0 79 80 1 0 0 0 0 74 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 77 84 1 0 0 0 0 82 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 81 88 1 0 0 0 0 86 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 85 92 1 1 0 0 0 91 93 1 1 0 0 0 91 94 1 6 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 86 98 1 1 0 0 0 82 99 1 1 0 0 0 81100 1 6 0 0 0 77101 1 1 0 0 0 73102 1 0 0 0 0 M END > <DATABASE_ID> NP0082638 > <DATABASE_NAME> NP-MRD > <SMILES> COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@]3(C)[C@H]4CCC5=C(C)C6=C(O[C@H]7[C@@H](O6)C6=C(C=C8O[C@]9(C)C%10=CC=C%11[C@@](C)(CC[C@]%12(C)[C@H]%13C[C@@](C)(CC[C@@]%13(C)CC[C@@]%11%12C)C(=O)OC)C%10=CC(=O)[C@]9(O)OC8=C6C)[C@@]6(C)CC[C@]8(C)[C@@H]9C[C@@](C)(CC[C@]9(C)CC[C@]8(C)[C@H]76)C(=O)OC)C=C5[C@@]4(C)CC[C@@]3(C)[C@@H]2C1 > <INCHI_IDENTIFIER> InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-68-65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(82)69(68)99-57)101-89(18)53-23-25-60-81(10,55(53)46-64(91)90(89,95)102-67)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62-,63+,68-,69-,70+,74-,75-,76+,77-,78+,79+,80+,81-,82+,83+,84-,85-,86+,87+,88+,89+,90-/m0/s1 > <INCHI_KEY> NIBOCNNJGZLFIB-BBXLXJDYSA-N > <FORMULA> C90H122O12 > <MOLECULAR_WEIGHT> 1395.954 > <EXACT_MASS> 1394.893629368 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 224 > <JCHEM_AVERAGE_POLARIZABILITY> 164.89123878780356 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0^{2,27}.0^{4,25}.0^{6,23}.0^{9,22}.0^{10,19}.0^{13,18}.0^{28,41}.0^{29,38}.0^{32,37}.0^{44,69}.0^{46,67}.0^{47,64}.0^{50,63}.0^{51,60}.0^{54,59}]heptaconta-1(42),4(25),5,23,43,47,49,64,69-nonaene-16,35,57-tricarboxylate > <ALOGPS_LOGP> 9.87 > <JCHEM_LOGP> 19.546946088333332 > <ALOGPS_LOGS> -7.74 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 17 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.062895170047042 > <JCHEM_PKA_STRONGEST_BASIC> -4.386518121155396 > <JCHEM_POLAR_SURFACE_AREA> 153.12 > <JCHEM_REFRACTIVITY> 397.6259999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.56e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0^{2,27}.0^{4,25}.0^{6,23}.0^{9,22}.0^{10,19}.0^{13,18}.0^{28,41}.0^{29,38}.0^{32,37}.0^{44,69}.0^{46,67}.0^{47,64}.0^{50,63}.0^{51,60}.0^{54,59}]heptaconta-1(42),4(25),5,23,43,47,49,64,69-nonaene-16,35,57-tricarboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0082638 (Triscutin A)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 14.352 2.683 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.523 3.981 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.674 5.830 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.213 5.898 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.600 4.118 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.890 2.751 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.719 1.453 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 18.257 1.522 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 18.967 2.888 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.139 4.186 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 20.506 2.956 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 21.334 1.658 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 20.624 0.292 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 19.085 0.223 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 21.452 -1.006 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 20.742 -2.373 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 22.991 -0.938 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 23.701 0.428 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 22.872 1.727 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 23.583 3.093 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 25.121 3.161 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 25.949 1.863 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 25.239 0.497 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 26.068 -0.802 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 27.606 -0.733 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 28.316 0.633 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 27.488 1.932 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 28.198 3.298 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 29.736 3.366 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 30.565 2.068 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.855 0.702 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 30.683 -0.597 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 32.222 -0.528 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 32.932 0.838 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 32.103 2.137 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 32.344 -2.063 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 33.563 -1.286 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 33.577 -2.825 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 34.889 -0.503 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 34.874 1.037 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 31.275 3.435 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 26.659 3.230 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 29.145 -0.665 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 24.529 -0.870 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 19.914 -1.075 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 22.044 3.025 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.008 0.087 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.923 7.265 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.094 8.563 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.115 8.013 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 13.405 6.646 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.233 5.348 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.772 5.416 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.482 6.783 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 15.653 8.081 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 16.363 9.447 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.902 9.516 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 18.730 8.218 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.020 6.851 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 17.887 11.056 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 19.214 11.838 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 16.546 11.813 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 16.532 13.353 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.170 10.389 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 16.869 5.002 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.094 8.385 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 12.576 7.944 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.310 5.485 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 11.985 3.913 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 11.275 2.546 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.103 1.248 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 13.642 1.317 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 11.393 -0.118 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 9.855 -0.187 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 9.026 1.112 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.736 2.478 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 7.488 1.043 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.778 -0.323 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 7.606 -1.621 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 9.144 -1.553 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 5.239 -0.392 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 4.411 0.907 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 5.121 2.273 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 6.659 2.342 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 2.872 0.838 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 2.162 -0.528 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 2.991 -1.826 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 4.529 -1.758 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.624 -0.597 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.205 0.702 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.505 2.068 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 2.044 2.137 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.383 3.603 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -0.836 2.826 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -0.850 4.365 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -2.162 2.043 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -2.147 0.503 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 1.452 -1.895 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 3.582 2.205 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 6.067 -1.690 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 8.198 2.410 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 12.221 -1.416 0.000 0.00 0.00 C+0 CONECT 1 2 6 72 CONECT 2 1 3 69 CONECT 3 2 4 51 CONECT 4 3 5 48 68 CONECT 5 4 6 10 CONECT 6 5 1 7 CONECT 7 6 8 47 CONECT 8 7 9 14 CONECT 9 8 10 11 CONECT 10 9 5 CONECT 11 9 12 CONECT 12 11 13 19 46 CONECT 13 12 14 15 45 CONECT 14 13 8 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 23 CONECT 19 18 12 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 18 24 44 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 31 43 CONECT 27 26 22 28 42 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 35 41 CONECT 31 30 26 32 CONECT 32 31 33 CONECT 33 32 34 36 37 CONECT 34 33 35 CONECT 35 34 30 CONECT 36 33 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 CONECT 41 30 CONECT 42 27 CONECT 43 26 CONECT 44 23 CONECT 45 13 CONECT 46 12 CONECT 47 7 CONECT 48 4 49 CONECT 49 48 50 CONECT 50 49 51 55 67 CONECT 51 50 3 52 66 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 59 65 CONECT 55 54 50 56 CONECT 56 55 57 CONECT 57 56 58 60 64 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 CONECT 64 57 CONECT 65 54 CONECT 66 51 CONECT 67 50 CONECT 68 4 CONECT 69 2 70 CONECT 70 69 71 76 CONECT 71 70 72 73 CONECT 72 71 1 CONECT 73 71 74 102 CONECT 74 73 75 80 CONECT 75 74 76 77 CONECT 76 75 70 CONECT 77 75 78 84 101 CONECT 78 77 79 81 CONECT 79 78 80 CONECT 80 79 74 CONECT 81 78 82 88 100 CONECT 82 81 83 85 99 CONECT 83 82 84 CONECT 84 83 77 CONECT 85 82 86 92 CONECT 86 85 87 89 98 CONECT 87 86 88 CONECT 88 87 81 CONECT 89 86 90 CONECT 90 89 91 CONECT 91 90 92 93 94 CONECT 92 91 85 CONECT 93 91 CONECT 94 91 95 96 CONECT 95 94 CONECT 96 94 97 CONECT 97 96 CONECT 98 86 CONECT 99 82 CONECT 100 81 CONECT 101 77 CONECT 102 73 MASTER 0 0 0 0 0 0 0 0 102 0 236 0 END SMILES for NP0082638 (Triscutin A)COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@]3(C)[C@H]4CCC5=C(C)C6=C(O[C@H]7[C@@H](O6)C6=C(C=C8O[C@]9(C)C%10=CC=C%11[C@@](C)(CC[C@]%12(C)[C@H]%13C[C@@](C)(CC[C@@]%13(C)CC[C@@]%11%12C)C(=O)OC)C%10=CC(=O)[C@]9(O)OC8=C6C)[C@@]6(C)CC[C@]8(C)[C@@H]9C[C@@](C)(CC[C@]9(C)CC[C@]8(C)[C@H]76)C(=O)OC)C=C5[C@@]4(C)CC[C@@]3(C)[C@@H]2C1 INCHI for NP0082638 (Triscutin A)InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-68-65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(82)69(68)99-57)101-89(18)53-23-25-60-81(10,55(53)46-64(91)90(89,95)102-67)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62-,63+,68-,69-,70+,74-,75-,76+,77-,78+,79+,80+,81-,82+,83+,84-,85-,86+,87+,88+,89+,90-/m0/s1 3D Structure for NP0082638 (Triscutin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C90H122O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1395.9540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1394.89363 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0^{2,27}.0^{4,25}.0^{6,23}.0^{9,22}.0^{10,19}.0^{13,18}.0^{28,41}.0^{29,38}.0^{32,37}.0^{44,69}.0^{46,67}.0^{47,64}.0^{50,63}.0^{51,60}.0^{54,59}]heptaconta-1(42),4(25),5,23,43,47,49,64,69-nonaene-16,35,57-tricarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0^{2,27}.0^{4,25}.0^{6,23}.0^{9,22}.0^{10,19}.0^{13,18}.0^{28,41}.0^{29,38}.0^{32,37}.0^{44,69}.0^{46,67}.0^{47,64}.0^{50,63}.0^{51,60}.0^{54,59}]heptaconta-1(42),4(25),5,23,43,47,49,64,69-nonaene-16,35,57-tricarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@]3(C)[C@H]4CCC5=C(C)C6=C(O[C@H]7[C@@H](O6)C6=C(C=C8O[C@]9(C)C%10=CC=C%11[C@@](C)(CC[C@]%12(C)[C@H]%13C[C@@](C)(CC[C@@]%13(C)CC[C@@]%11%12C)C(=O)OC)C%10=CC(=O)[C@]9(O)OC8=C6C)[C@@]6(C)CC[C@]8(C)[C@@H]9C[C@@](C)(CC[C@]9(C)CC[C@]8(C)[C@H]76)C(=O)OC)C=C5[C@@]4(C)CC[C@@]3(C)[C@@H]2C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-68-65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(82)69(68)99-57)101-89(18)53-23-25-60-81(10,55(53)46-64(91)90(89,95)102-67)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62-,63+,68-,69-,70+,74-,75-,76+,77-,78+,79+,80+,81-,82+,83+,84-,85-,86+,87+,88+,89+,90-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NIBOCNNJGZLFIB-BBXLXJDYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 163067695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |