Showing NP-Card for Camelliatannin D (NP0084921)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:32:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:32:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0084921 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Camelliatannin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Camelliatannin D is found in Camellia japonica . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0084921 (Camelliatannin D)Mrv1652304292207322D 133146 0 0 0 0 999 V2000 -2.2553 8.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 8.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 8.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 9.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 10.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 10.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 10.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 10.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 11.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 12.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 13.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 13.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 14.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 15.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 14.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 13.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 12.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 13.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 11.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 10.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 10.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 10.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 9.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 9.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 8.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 9.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 8.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 10.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 10.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 9.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 10.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 10.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 11.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 11.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 12.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 12.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5649 13.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 13.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 13.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 12.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 12.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 13.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 13.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 14.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 13.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 12.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 12.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 13.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 14.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 13.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 11.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 11.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 10.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 11.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 11.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 6.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 6.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 8.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 8.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 9.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 8.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 8.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 7.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 5.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 5.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 5.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 4.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 2.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 2.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -0.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 1.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 2.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 2.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 3.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 3.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6720 3.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 1.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 -0.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 3.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 3.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 4.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 5.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 6.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 8.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 8.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 9.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 8.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 8.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 8.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 9.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 6.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 4.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 4.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 7.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 9.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 8.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 5.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 5.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 5.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 6.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 6.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 5.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 5.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 5.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 6.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 8.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 8.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 6.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 5.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 5.2784 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 43 49 1 0 0 0 0 47 50 1 0 0 0 0 44 51 1 0 0 0 0 39 52 1 0 0 0 0 34 53 2 0 0 0 0 31 54 1 0 0 0 0 30 55 1 0 0 0 0 55 56 1 0 0 0 0 49 56 1 0 0 0 0 56 57 2 0 0 0 0 2 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 62 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 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 2 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 78 85 1 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 1 0 0 0 0 88 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 86 92 1 0 0 0 0 90 93 1 0 0 0 0 87 94 1 0 0 0 0 82 95 1 0 0 0 0 77 96 2 0 0 0 0 74 97 1 0 0 0 0 73 98 1 0 0 0 0 98 99 1 0 0 0 0 92 99 1 0 0 0 0 99100 2 0 0 0 0 72101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108110 2 0 0 0 0 103110 1 0 0 0 0 107111 1 0 0 0 0 102112 2 0 0 0 0 71113 1 0 0 0 0 113114 2 0 0 0 0 69115 2 0 0 0 0 66116 1 0 0 0 0 63117 1 0 0 0 0 60118 2 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 119121 2 0 0 0 0 58121 1 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 124126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 122128 1 0 0 0 0 128129 1 0 0 0 0 29129 1 0 0 0 0 129130 2 0 0 0 0 126131 1 0 0 0 0 123132 1 0 0 0 0 118133 1 0 0 0 0 M END 3D MOL for NP0084921 (Camelliatannin D)RDKit 3D 195208 0 0 0 0 0 0 0 0999 V2000 4.5925 -1.6185 -3.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -0.4522 -3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 0.1694 -2.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4611 1.5174 -2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 1.9920 -1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 1.1815 -1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 3.4444 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 4.2582 -2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 5.6194 -2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 6.4540 -2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 6.1755 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 7.5602 -1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 5.4225 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 5.9198 -1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 3.9708 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 3.2950 -1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 2.5609 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 1.3864 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 0.5747 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.9999 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 2.2168 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 2.6942 3.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 2.9728 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 4.1438 1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 0.4736 2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 0.3711 3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -0.1537 4.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -0.5476 5.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -1.0578 6.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -0.4344 5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -0.8483 5.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 0.0565 3.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 0.1283 3.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 0.8101 2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 1.7591 3.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 0.4474 1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 -0.8424 0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9283 -1.7598 1.2380 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2045 -1.7991 2.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 -2.7881 3.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -2.8146 4.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 -3.8913 3.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -5.1410 4.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2511 -6.2115 4.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 -7.4521 4.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5908 -6.1048 4.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3308 -7.2297 5.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2343 -4.9036 4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5800 -4.8727 4.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4737 -3.8130 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2888 -2.5878 3.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4197 -1.8503 2.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1849 -0.6774 2.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7891 -0.2559 3.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5215 0.9122 3.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6231 -1.0391 5.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2304 -0.6425 6.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8944 -2.1927 5.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7826 -2.9157 6.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9177 -2.3207 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4450 -1.6150 0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0698 -3.3116 1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0178 -3.9340 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6905 -3.2149 0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8054 -3.8449 1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 -0.3824 -0.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5633 0.5213 -1.3203 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5220 1.5236 -1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 0.1909 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -0.8890 -3.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -1.8931 -2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 -1.0262 -4.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 -0.0968 -5.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -0.2433 -6.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.0075 -5.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 1.1425 -3.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 2.2769 -3.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 3.2852 -4.2124 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1913 4.4907 -4.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 5.7271 -4.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 6.8659 -4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 6.8076 -4.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5538 7.9530 -3.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3603 5.5546 -4.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7266 5.3960 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0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 43 49 1 0 0 0 0 47 50 1 0 0 0 0 44 51 1 0 0 0 0 39 52 1 0 0 0 0 34 53 2 0 0 0 0 31 54 1 0 0 0 0 30 55 1 0 0 0 0 55 56 1 0 0 0 0 49 56 1 0 0 0 0 56 57 2 0 0 0 0 2 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 62 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 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 2 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 78 85 1 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 1 0 0 0 0 88 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 86 92 1 0 0 0 0 90 93 1 0 0 0 0 87 94 1 0 0 0 0 82 95 1 0 0 0 0 77 96 2 0 0 0 0 74 97 1 0 0 0 0 73 98 1 0 0 0 0 98 99 1 0 0 0 0 92 99 1 0 0 0 0 99100 2 0 0 0 0 72101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108110 2 0 0 0 0 103110 1 0 0 0 0 107111 1 0 0 0 0 102112 2 0 0 0 0 71113 1 0 0 0 0 113114 2 0 0 0 0 69115 2 0 0 0 0 66116 1 0 0 0 0 63117 1 0 0 0 0 60118 2 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 119121 2 0 0 0 0 58121 1 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 124126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 122128 1 0 0 0 0 128129 1 0 0 0 0 29129 1 0 0 0 0 129130 2 0 0 0 0 126131 1 0 0 0 0 123132 1 0 0 0 0 118133 1 0 0 0 0 M END > <DATABASE_ID> NP0084921 > <DATABASE_NAME> NP-MRD > <SMILES> OC(C1OC(=O)C2=CC(OC3=C(O)C(O)=C(O)C=C3C(=O)OC(C=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OCC3O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C2OC(C(O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C83H62O50/c84-15-44(73(131-76(116)19-4-32(89)52(100)33(90)5-19)71-41(98)16-124-77(117)21-7-34(91)53(101)60(108)45(21)47-23(79(119)129-71)9-36(93)55(103)62(47)110)127-83(123)27-12-39(96)58(106)67(115)70(27)126-43-13-26-50(65(113)59(43)107)49-25(11-38(95)57(105)64(49)112)81(121)133-75(72-42(99)17-125-78(118)22-8-35(92)54(102)61(109)46(22)48-24(80(120)130-72)10-37(94)56(104)63(48)111)74(132-82(26)122)66(114)51-31(88)14-29(86)20-6-40(97)68(128-69(20)51)18-1-2-28(85)30(87)3-18/h1-5,7-15,40-42,44,66,68,71-75,85-115H,6,16-17H2 > <INCHI_KEY> ZVOOEQKTXOGNMD-UHFFFAOYSA-N > <FORMULA> C83H62O50 > <MOLECULAR_WEIGHT> 1859.359 > <EXACT_MASS> 1858.230882996 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_ATOM_COUNT> 195 > <JCHEM_AVERAGE_POLARIZABILITY> 164.72988155892824 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 31 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.88 > <JCHEM_LOGP> 4.637098371 > <ALOGPS_LOGS> -2.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.205164875484457 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.551178796612822 > <JCHEM_PKA_STRONGEST_BASIC> -5.910969334946857 > <JCHEM_POLAR_SURFACE_AREA> 873.0600000000007 > <JCHEM_REFRACTIVITY> 429.5277999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.50e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0084921 (Camelliatannin D)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 O UNK 0 -4.210 15.343 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.880 15.822 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.265 16.521 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.035 17.855 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.265 19.189 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.035 20.522 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 0.275 19.189 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.045 20.522 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 0.275 21.856 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.045 23.190 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.275 24.523 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.265 24.523 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.035 25.857 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.575 25.857 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.265 27.191 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.035 28.524 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.275 27.191 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.045 25.857 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.585 23.190 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 3.355 24.523 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 3.355 21.856 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.585 20.522 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.355 19.189 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 4.895 19.189 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 2.585 17.855 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.045 17.855 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 0.275 16.521 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.575 17.855 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.345 16.521 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.345 19.189 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.030 19.152 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.197 18.147 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.513 18.946 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.160 20.445 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.906 21.956 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.446 21.989 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.187 23.339 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -12.726 23.373 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -10.388 24.656 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.848 24.622 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.049 25.939 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -8.107 23.272 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.568 23.239 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.534 24.779 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.184 25.519 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.151 27.059 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.868 24.721 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.901 23.181 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.251 22.440 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.518 25.462 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -7.130 26.199 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -11.129 26.006 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -6.630 20.619 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -6.111 20.690 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -3.546 20.505 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.827 21.889 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.358 21.721 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.265 13.854 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.275 13.854 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 1.045 12.520 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 2.585 12.520 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 3.355 13.854 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.585 15.188 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 3.355 16.521 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 3.516 18.053 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 4.895 16.521 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.665 15.188 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.895 13.854 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.820 13.155 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 4.895 11.187 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 5.665 9.853 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 7.205 9.853 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 7.975 8.519 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 7.101 7.078 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.647 6.571 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 5.680 5.031 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 7.155 4.587 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.091 3.186 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 7.350 1.836 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.149 0.519 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 7.408 -0.831 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 9.688 0.553 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 10.429 1.903 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 11.969 1.936 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 9.630 3.219 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 10.371 4.569 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 11.721 3.828 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 13.038 4.627 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 14.388 3.886 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 13.004 6.167 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 11.654 6.908 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 10.338 6.109 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 14.321 6.966 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 12.653 2.603 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 10.487 -0.764 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 8.071 5.825 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 8.392 6.240 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 9.514 8.553 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 9.572 5.886 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 8.662 4.644 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 7.975 11.187 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 6.570 12.676 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 7.975 13.854 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 7.205 15.188 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 7.975 16.521 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 7.205 17.855 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 9.515 16.521 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 10.285 15.188 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 11.825 15.188 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 9.515 13.854 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 10.285 17.855 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 5.665 12.520 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 4.895 8.519 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 3.355 8.519 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 7.147 13.902 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 5.665 17.855 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 1.045 15.188 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 0.275 11.187 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.265 11.187 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -2.035 9.853 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 -2.035 12.520 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -3.575 12.520 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -4.345 11.187 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -5.885 11.187 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -6.655 9.853 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 -6.655 12.520 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.885 13.854 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -4.345 13.854 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -3.575 15.188 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 -2.035 15.188 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 -8.195 12.520 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -3.575 9.853 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 1.045 9.853 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 58 CONECT 3 2 4 CONECT 4 3 5 28 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 26 CONECT 8 7 9 22 CONECT 9 8 10 CONECT 10 9 11 19 CONECT 11 10 12 18 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 11 CONECT 19 10 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 8 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 7 27 CONECT 27 26 CONECT 28 4 29 30 CONECT 29 28 129 CONECT 30 28 31 55 CONECT 31 30 32 54 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 53 CONECT 35 34 36 42 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 52 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 35 43 CONECT 43 42 44 49 CONECT 44 43 45 51 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 50 CONECT 48 47 49 CONECT 49 48 43 56 CONECT 50 47 CONECT 51 44 CONECT 52 39 CONECT 53 34 CONECT 54 31 CONECT 55 30 56 CONECT 56 55 49 57 CONECT 57 56 CONECT 58 2 59 121 CONECT 59 58 60 CONECT 60 59 61 118 CONECT 61 60 62 CONECT 62 61 63 68 CONECT 63 62 64 117 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 116 CONECT 67 66 68 CONECT 68 67 62 69 CONECT 69 68 70 115 CONECT 70 69 71 CONECT 71 70 72 113 CONECT 72 71 73 101 CONECT 73 72 74 98 CONECT 74 73 75 97 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 96 CONECT 78 77 79 85 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 95 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 78 86 CONECT 86 85 87 92 CONECT 87 86 88 94 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 93 CONECT 91 90 92 CONECT 92 91 86 99 CONECT 93 90 CONECT 94 87 CONECT 95 82 CONECT 96 77 CONECT 97 74 CONECT 98 73 99 CONECT 99 98 92 100 CONECT 100 99 CONECT 101 72 102 CONECT 102 101 103 112 CONECT 103 102 104 110 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 111 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 103 CONECT 111 107 CONECT 112 102 CONECT 113 71 114 CONECT 114 113 CONECT 115 69 CONECT 116 66 CONECT 117 63 CONECT 118 60 119 133 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 58 122 CONECT 122 121 123 128 CONECT 123 122 124 132 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 131 CONECT 127 126 128 CONECT 128 127 122 129 CONECT 129 128 29 130 CONECT 130 129 CONECT 131 126 CONECT 132 123 CONECT 133 118 MASTER 0 0 0 0 0 0 0 0 133 0 292 0 END SMILES for NP0084921 (Camelliatannin D)OC(C1OC(=O)C2=CC(OC3=C(O)C(O)=C(O)C=C3C(=O)OC(C=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OCC3O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C2OC(C(O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 INCHI for NP0084921 (Camelliatannin D)InChI=1S/C83H62O50/c84-15-44(73(131-76(116)19-4-32(89)52(100)33(90)5-19)71-41(98)16-124-77(117)21-7-34(91)53(101)60(108)45(21)47-23(79(119)129-71)9-36(93)55(103)62(47)110)127-83(123)27-12-39(96)58(106)67(115)70(27)126-43-13-26-50(65(113)59(43)107)49-25(11-38(95)57(105)64(49)112)81(121)133-75(72-42(99)17-125-78(118)22-8-35(92)54(102)61(109)46(22)48-24(80(120)130-72)10-37(94)56(104)63(48)111)74(132-82(26)122)66(114)51-31(88)14-29(86)20-6-40(97)68(128-69(20)51)18-1-2-28(85)30(87)3-18/h1-5,7-15,40-42,44,66,68,71-75,85-115H,6,16-17H2 3D Structure for NP0084921 (Camelliatannin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C83H62O50 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1859.3590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1858.23088 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC(C1OC(=O)C2=CC(OC3=C(O)C(O)=C(O)C=C3C(=O)OC(C=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OCC3O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C2OC(C(O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C83H62O50/c84-15-44(73(131-76(116)19-4-32(89)52(100)33(90)5-19)71-41(98)16-124-77(117)21-7-34(91)53(101)60(108)45(21)47-23(79(119)129-71)9-36(93)55(103)62(47)110)127-83(123)27-12-39(96)58(106)67(115)70(27)126-43-13-26-50(65(113)59(43)107)49-25(11-38(95)57(105)64(49)112)81(121)133-75(72-42(99)17-125-78(118)22-8-35(92)54(102)61(109)46(22)48-24(80(120)130-72)10-37(94)56(104)63(48)111)74(132-82(26)122)66(114)51-31(88)14-29(86)20-6-40(97)68(128-69(20)51)18-1-2-28(85)30(87)3-18/h1-5,7-15,40-42,44,66,68,71-75,85-115H,6,16-17H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZVOOEQKTXOGNMD-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References | Not Available |