Showing NP-Card for Syringopeptin, SP508 B (NP0006111)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:10:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:53:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006111 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Syringopeptin, SP508 B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Syringopeptin, SP508 B is found in Pseudomonas syringae. It was first documented in 2005 (PMID: 16304170). Based on a literature review very few articles have been published on Syringopeptin, SP508 B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006111 (Syringopeptin, SP508 B)Mrv1652307012119033D 331333 0 0 0 0 999 V2000 -1.3473 -3.4540 -7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -4.2832 -6.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -5.2084 -6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -5.4277 -5.9616 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -4.4060 -5.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -3.3040 -5.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -4.6113 -5.2294 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7621 -4.4407 -6.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -3.7014 -4.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -4.0911 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -5.2656 -2.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -3.0580 -2.0521 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9682 -3.4330 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -3.1374 -0.8583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -1.9149 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -0.8414 -1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -1.6932 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7425 -0.4928 0.9467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 -0.0414 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -0.6224 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 1.1745 2.5330 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3487 0.5118 4.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 2.3712 2.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 2.8639 2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 2.1213 1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 4.2316 2.6374 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1206 4.7768 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 5.1502 1.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 6.5113 1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 6.8590 2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 7.5857 0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4845 7.2552 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 8.1399 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 9.3909 -1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 7.9057 -2.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5827 6.9763 -3.4908 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9670 7.6138 -3.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8779 6.6839 -4.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 8.9820 -3.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 6.6925 -2.9685 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8264 -3.4274 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -3.3815 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5368 -4.5961 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 7.1815 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 9.4291 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 8.7811 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 10.0396 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 9.5690 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 9.0391 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 8.0148 3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -2.3978 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -2.2284 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -3.0857 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -3.9835 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -4.0048 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -4.8580 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 -4.5430 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 -4.9204 -5.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 -6.6093 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1028 -5.3622 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4018 -7.0227 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1187 -8.2623 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8586 -7.7287 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8494 -6.0500 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4421 -5.2354 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 -8.0282 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5247 -7.5978 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3480 -7.4778 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -9.0182 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -9.4408 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -10.4418 4.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -11.9541 2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 -11.2268 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 -12.1749 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 -7.0095 5.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -5.9401 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -4.7564 5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -6.0852 4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 -4.5803 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 -4.1701 5.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 -1.8901 5.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -2.2825 6.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -2.8890 7.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -0.0911 6.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -0.5454 7.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0612 -1.4749 7.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2865 0.0588 6.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 0.1920 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 0.0092 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5570 0.0439 4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2450 1.2613 3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6856 -0.6840 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4782 0.7106 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1784 -1.6717 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9814 -0.5093 4.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 -2.6780 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 -1.4434 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -2.3996 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0574 -0.7458 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -1.2986 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -0.9510 -3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 -0.4992 -5.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -0.4224 -5.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 -0.7695 -4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 -3.8806 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -5.3265 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -5.0856 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -6.5631 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 53 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 72 75 1 0 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 1 0 0 0 0 79 80 1 0 0 0 0 79 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 84 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 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 61 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 31 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 17 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 3101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 108111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 114116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 120121 1 0 0 0 0 119122 1 0 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 125127 1 0 0 0 0 127128 2 0 0 0 0 127129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 130134 1 0 0 0 0 134135 2 0 0 0 0 134136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 137141 1 0 0 0 0 141142 2 0 0 0 0 141143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 2 0 0 0 0 147148 1 0 0 0 0 148149 2 0 0 0 0 149150 1 0 0 0 0 149151 1 0 0 0 0 151152 2 0 0 0 0 144153 1 0 0 0 0 153154 2 0 0 0 0 153155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 69 65 1 0 0 0 0 156104 1 0 0 0 0 152146 1 0 0 0 0 1158 1 0 0 0 0 1159 1 0 0 0 0 1160 1 0 0 0 0 2161 1 0 0 0 0 4162 1 0 0 0 0 7163 1 1 0 0 0 8164 1 0 0 0 0 8165 1 0 0 0 0 8166 1 0 0 0 0 9167 1 0 0 0 0 12168 1 6 0 0 0 13169 1 0 0 0 0 13170 1 0 0 0 0 13171 1 0 0 0 0 14172 1 0 0 0 0 17173 1 1 0 0 0 18174 1 0 0 0 0 21175 1 1 0 0 0 22176 1 0 0 0 0 22177 1 0 0 0 0 22178 1 0 0 0 0 23179 1 0 0 0 0 26180 1 1 0 0 0 27181 1 0 0 0 0 27182 1 0 0 0 0 27183 1 0 0 0 0 28184 1 0 0 0 0 31185 1 6 0 0 0 32186 1 0 0 0 0 35187 1 6 0 0 0 36188 1 0 0 0 0 36189 1 0 0 0 0 37190 1 1 0 0 0 38191 1 0 0 0 0 38192 1 0 0 0 0 38193 1 0 0 0 0 39194 1 0 0 0 0 39195 1 0 0 0 0 39196 1 0 0 0 0 40197 1 0 0 0 0 43198 1 1 0 0 0 44199 1 0 0 0 0 44200 1 0 0 0 0 44201 1 0 0 0 0 45202 1 0 0 0 0 48203 1 6 0 0 0 49204 1 0 0 0 0 49205 1 0 0 0 0 49206 1 0 0 0 0 50207 1 0 0 0 0 53208 1 6 0 0 0 54209 1 0 0 0 0 54210 1 0 0 0 0 55211 1 6 0 0 0 56212 1 0 0 0 0 56213 1 0 0 0 0 56214 1 0 0 0 0 57215 1 0 0 0 0 57216 1 0 0 0 0 57217 1 0 0 0 0 58218 1 0 0 0 0 61219 1 6 0 0 0 62220 1 0 0 0 0 65221 1 6 0 0 0 66222 1 0 0 0 0 66223 1 0 0 0 0 67224 1 0 0 0 0 67225 1 0 0 0 0 68226 1 0 0 0 0 68227 1 0 0 0 0 73228 1 0 0 0 0 74229 1 0 0 0 0 74230 1 0 0 0 0 74231 1 0 0 0 0 75232 1 0 0 0 0 78233 1 0 0 0 0 78234 1 0 0 0 0 79235 1 6 0 0 0 80236 1 0 0 0 0 81237 1 0 0 0 0 81238 1 0 0 0 0 82239 1 0 0 0 0 82240 1 0 0 0 0 83241 1 0 0 0 0 83242 1 0 0 0 0 84243 1 0 0 0 0 84244 1 0 0 0 0 85245 1 0 0 0 0 85246 1 0 0 0 0 86247 1 0 0 0 0 86248 1 0 0 0 0 87249 1 0 0 0 0 87250 1 0 0 0 0 88251 1 0 0 0 0 88252 1 0 0 0 0 89253 1 0 0 0 0 89254 1 0 0 0 0 90255 1 0 0 0 0 90256 1 0 0 0 0 91257 1 0 0 0 0 91258 1 0 0 0 0 91259 1 0 0 0 0 92260 1 6 0 0 0 93261 1 0 0 0 0 93262 1 0 0 0 0 93263 1 0 0 0 0 94264 1 0 0 0 0 94265 1 0 0 0 0 94266 1 0 0 0 0 95267 1 1 0 0 0 96268 1 0 0 0 0 96269 1 0 0 0 0 96270 1 0 0 0 0 97271 1 0 0 0 0 97272 1 0 0 0 0 97273 1 0 0 0 0 98274 1 1 0 0 0 99275 1 0 0 0 0 99276 1 0 0 0 0 99277 1 0 0 0 0 100278 1 0 0 0 0 100279 1 0 0 0 0 100280 1 0 0 0 0 103281 1 0 0 0 0 104282 1 1 0 0 0 107283 1 0 0 0 0 108284 1 1 0 0 0 109285 1 0 0 0 0 109286 1 0 0 0 0 110287 1 0 0 0 0 113288 1 0 0 0 0 114289 1 6 0 0 0 115290 1 0 0 0 0 115291 1 0 0 0 0 115292 1 0 0 0 0 118293 1 0 0 0 0 120294 1 0 0 0 0 121295 1 0 0 0 0 121296 1 0 0 0 0 121297 1 0 0 0 0 124298 1 0 0 0 0 125299 1 6 0 0 0 126300 1 0 0 0 0 126301 1 0 0 0 0 126302 1 0 0 0 0 129303 1 0 0 0 0 130304 1 1 0 0 0 131305 1 0 0 0 0 131306 1 0 0 0 0 132307 1 0 0 0 0 132308 1 0 0 0 0 133309 1 0 0 0 0 133310 1 0 0 0 0 136311 1 0 0 0 0 137312 1 6 0 0 0 138313 1 0 0 0 0 138314 1 0 0 0 0 139315 1 0 0 0 0 139316 1 0 0 0 0 140317 1 0 0 0 0 140318 1 0 0 0 0 143319 1 0 0 0 0 144320 1 1 0 0 0 145321 1 0 0 0 0 145322 1 0 0 0 0 147323 1 0 0 0 0 148324 1 0 0 0 0 150325 1 0 0 0 0 151326 1 0 0 0 0 152327 1 0 0 0 0 156328 1 6 0 0 0 157329 1 0 0 0 0 157330 1 0 0 0 0 157331 1 0 0 0 0 M END > <DATABASE_ID> NP0006111 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@@]([H])(OC1=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C106H174N24O27/c1-24-28-29-30-31-32-33-34-35-37-69(133)51-80(134)117-72(27-4)105(155)130-47-36-38-79(130)100(150)128-83(57(13)14)103(153)123-75(48-53(5)6)97(147)113-58(15)85(135)110-62(19)91(141)122-76(49-54(7)8)98(148)127-82(56(11)12)102(152)116-60(17)87(137)111-65(22)92(142)126-81(55(9)10)101(151)115-59(16)86(136)109-61(18)88(138)119-71(26-3)94(144)129-84-66(23)157-106(156)77(50-67-39-41-68(132)42-40-67)124-96(146)74(44-46-108)121-95(145)73(43-45-107)120-90(140)64(21)112-93(143)70(25-2)118-89(139)63(20)114-99(149)78(52-131)125-104(84)154/h25-27,39-42,53-66,69,73-79,81-84,131-133H,24,28-38,43-52,107-108H2,1-23H3,(H,109,136)(H,110,135)(H,111,137)(H,112,143)(H,113,147)(H,114,149)(H,115,151)(H,116,152)(H,117,134)(H,118,139)(H,119,138)(H,120,140)(H,121,145)(H,122,141)(H,123,153)(H,124,146)(H,125,154)(H,126,142)(H,127,148)(H,128,150)(H,129,144)/b70-25-,71-26-,72-27-/t58-,59+,60-,61-,62+,63-,64-,65+,66+,69-,73+,74-,75+,76+,77-,78-,79-,81+,82-,83-,84+/m1/s1 > <INCHI_KEY> NWTWMUWVJZFILT-JTGXURGVSA-N > <FORMULA> C106H174N24O27 > <MOLECULAR_WEIGHT> 2216.699 > <EXACT_MASS> 2215.298026439 > <JCHEM_ACCEPTOR_COUNT> 28 > <JCHEM_ATOM_COUNT> 331 > <JCHEM_AVERAGE_POLARIZABILITY> 232.3448016593883 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 26 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-N-[(2Z)-1-[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,9S,12R,15Z,18R,21R,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide > <JCHEM_LOGP> -3.837352018509197 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 11.416367897294135 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.050097318117084 > <JCHEM_PKA_STRONGEST_BASIC> 9.99620384318851 > <JCHEM_POLAR_SURFACE_AREA> 770.4399999999999 > <JCHEM_REFRACTIVITY> 576.9876 > <JCHEM_ROTATABLE_BOND_COUNT> 54 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3R)-N-[(2Z)-1-[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,9S,12R,15Z,18R,21R,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006111 (Syringopeptin, SP508 B)RDKit 3D 331333 0 0 0 0 0 0 0 0999 V2000 -1.3473 -3.4540 -7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -4.2832 -6.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -5.2084 -6.0218 C 0 0 0 0 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1 6 126300 1 0 126301 1 0 126302 1 0 129303 1 0 130304 1 1 131305 1 0 131306 1 0 132307 1 0 132308 1 0 133309 1 0 133310 1 0 136311 1 0 137312 1 6 138313 1 0 138314 1 0 139315 1 0 139316 1 0 140317 1 0 140318 1 0 143319 1 0 144320 1 1 145321 1 0 145322 1 0 147323 1 0 148324 1 0 150325 1 0 151326 1 0 152327 1 0 156328 1 6 157329 1 0 157330 1 0 157331 1 0 M END PDB for NP0006111 (Syringopeptin, SP508 B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.347 -3.454 -7.631 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.302 -4.283 -6.773 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.740 -5.208 -6.022 0.00 0.00 C+0 HETATM 4 N UNK 0 -0.341 -5.428 -5.962 0.00 0.00 N+0 HETATM 5 C UNK 0 0.535 -4.406 -5.388 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.011 -3.304 -5.081 0.00 0.00 O+0 HETATM 7 C UNK 0 1.983 -4.611 -5.229 0.00 0.00 C+0 HETATM 8 C UNK 0 2.762 -4.441 -6.484 0.00 0.00 C+0 HETATM 9 N UNK 0 2.565 -3.701 -4.265 0.00 0.00 N+0 HETATM 10 C UNK 0 3.071 -4.091 -2.991 0.00 0.00 C+0 HETATM 11 O UNK 0 3.015 -5.266 -2.651 0.00 0.00 O+0 HETATM 12 C UNK 0 3.612 -3.058 -2.052 0.00 0.00 C+0 HETATM 13 C UNK 0 4.968 -3.433 -1.616 0.00 0.00 C+0 HETATM 14 N UNK 0 2.676 -3.137 -0.858 0.00 0.00 N+0 HETATM 15 C UNK 0 2.055 -1.915 -0.552 0.00 0.00 C+0 HETATM 16 O UNK 0 2.507 -0.841 -1.134 0.00 0.00 O+0 HETATM 17 C UNK 0 0.938 -1.693 0.355 0.00 0.00 C+0 HETATM 18 N UNK 0 0.743 -0.493 0.947 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.334 -0.041 1.796 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.413 -0.622 1.810 0.00 0.00 O+0 HETATM 21 C UNK 0 0.021 1.175 2.533 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.349 0.512 4.064 0.00 0.00 C+0 HETATM 23 N UNK 0 -0.547 2.371 2.725 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.838 2.864 2.273 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.511 2.121 1.602 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.220 4.232 2.637 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.121 4.777 3.608 0.00 0.00 C+0 HETATM 28 N UNK 0 -2.211 5.150 1.529 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.321 6.511 1.844 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.672 6.859 2.976 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.953 7.586 0.905 0.00 0.00 C+0 HETATM 32 N UNK 0 -1.484 7.255 -0.365 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.196 8.140 -1.405 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.416 9.391 -1.084 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.671 7.906 -2.728 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.583 6.976 -3.491 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.967 7.614 -3.437 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.878 6.684 -4.215 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.112 8.982 -3.945 0.00 0.00 C+0 HETATM 40 N UNK 0 0.736 7.577 -2.802 0.00 0.00 N+0 HETATM 41 C UNK 0 1.254 6.632 -3.713 0.00 0.00 C+0 HETATM 42 O UNK 0 0.551 5.979 -4.522 0.00 0.00 O+0 HETATM 43 C UNK 0 2.731 6.324 -3.805 0.00 0.00 C+0 HETATM 44 C UNK 0 3.269 6.813 -5.111 0.00 0.00 C+0 HETATM 45 N UNK 0 2.929 4.940 -3.685 0.00 0.00 N+0 HETATM 46 C UNK 0 3.964 4.287 -2.900 0.00 0.00 C+0 HETATM 47 O UNK 0 4.798 5.027 -2.352 0.00 0.00 O+0 HETATM 48 C UNK 0 3.945 2.854 -2.773 0.00 0.00 C+0 HETATM 49 C UNK 0 5.411 2.401 -3.215 0.00 0.00 C+0 HETATM 50 N UNK 0 3.892 2.279 -1.472 0.00 0.00 N+0 HETATM 51 C UNK 0 4.912 2.021 -0.531 0.00 0.00 C+0 HETATM 52 O UNK 0 6.071 2.369 -0.670 0.00 0.00 O+0 HETATM 53 C UNK 0 4.525 1.284 0.742 0.00 0.00 C+0 HETATM 54 C UNK 0 4.876 2.273 1.921 0.00 0.00 C+0 HETATM 55 C UNK 0 3.852 2.295 2.970 0.00 0.00 C+0 HETATM 56 C UNK 0 4.288 3.426 3.945 0.00 0.00 C+0 HETATM 57 C UNK 0 3.760 1.115 3.901 0.00 0.00 C+0 HETATM 58 N UNK 0 5.664 0.349 0.862 0.00 0.00 N+0 HETATM 59 C UNK 0 5.638 -0.801 1.726 0.00 0.00 C+0 HETATM 60 O UNK 0 4.624 -1.140 2.305 0.00 0.00 O+0 HETATM 61 C UNK 0 7.008 -1.464 1.821 0.00 0.00 C+0 HETATM 62 N UNK 0 7.877 -0.314 1.919 0.00 0.00 N+0 HETATM 63 C UNK 0 8.838 0.344 2.637 0.00 0.00 C+0 HETATM 64 O UNK 0 9.579 -0.210 3.492 0.00 0.00 O+0 HETATM 65 C UNK 0 9.059 1.786 2.333 0.00 0.00 C+0 HETATM 66 C UNK 0 8.440 2.140 3.932 0.00 0.00 C+0 HETATM 67 C UNK 0 9.771 1.955 4.628 0.00 0.00 C+0 HETATM 68 C UNK 0 10.844 2.272 3.579 0.00 0.00 C+0 HETATM 69 N UNK 0 9.987 2.752 2.499 0.00 0.00 N+0 HETATM 70 C UNK 0 9.946 4.071 2.004 0.00 0.00 C+0 HETATM 71 O UNK 0 10.133 5.041 2.648 0.00 0.00 O+0 HETATM 72 C UNK 0 9.535 4.325 0.621 0.00 0.00 C+0 HETATM 73 C UNK 0 9.516 3.336 -0.312 0.00 0.00 C+0 HETATM 74 C UNK 0 9.164 3.506 -1.719 0.00 0.00 C+0 HETATM 75 N UNK 0 8.394 5.154 0.484 0.00 0.00 N+0 HETATM 76 C UNK 0 7.663 6.056 1.251 0.00 0.00 C+0 HETATM 77 O UNK 0 7.995 6.771 2.301 0.00 0.00 O+0 HETATM 78 C UNK 0 6.234 6.100 0.875 0.00 0.00 C+0 HETATM 79 C UNK 0 5.286 7.112 1.164 0.00 0.00 C+0 HETATM 80 O UNK 0 5.080 7.415 2.534 0.00 0.00 O+0 HETATM 81 C UNK 0 3.952 6.844 0.484 0.00 0.00 C+0 HETATM 82 C UNK 0 3.201 5.615 0.873 0.00 0.00 C+0 HETATM 83 C UNK 0 2.055 5.509 -0.114 0.00 0.00 C+0 HETATM 84 C UNK 0 1.183 4.314 0.060 0.00 0.00 C+0 HETATM 85 C UNK 0 0.450 4.034 -1.293 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.450 2.886 -1.153 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.083 2.302 -2.329 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.338 2.812 -2.929 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.365 2.891 -1.787 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.788 2.841 -2.217 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.623 2.821 -0.922 0.00 0.00 C+0 HETATM 92 C UNK 0 7.418 -2.650 2.478 0.00 0.00 C+0 HETATM 93 C UNK 0 7.546 -2.839 3.952 0.00 0.00 C+0 HETATM 94 C UNK 0 6.143 -3.634 2.245 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.617 8.066 1.720 0.00 0.00 C+0 HETATM 96 C UNK 0 0.125 9.117 1.021 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.209 8.691 2.969 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.045 -2.785 0.088 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.126 -2.965 -1.436 0.00 0.00 C+0 HETATM 100 C UNK 0 0.119 -4.070 0.771 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.544 -5.871 -5.018 0.00 0.00 C+0 HETATM 102 O UNK 0 -1.974 -6.799 -4.354 0.00 0.00 O+0 HETATM 103 N UNK 0 -3.824 -5.408 -4.704 0.00 0.00 N+0 HETATM 104 C UNK 0 -4.663 -5.679 -3.565 0.00 0.00 C+0 HETATM 105 C UNK 0 -5.951 -5.094 -3.745 0.00 0.00 C+0 HETATM 106 O UNK 0 -6.063 -3.997 -4.388 0.00 0.00 O+0 HETATM 107 N UNK 0 -7.194 -5.590 -3.257 0.00 0.00 N+0 HETATM 108 C UNK 0 -7.377 -6.383 -2.072 0.00 0.00 C+0 HETATM 109 C UNK 0 -8.441 -7.405 -2.347 0.00 0.00 C+0 HETATM 110 O UNK 0 -9.543 -6.751 -2.898 0.00 0.00 O+0 HETATM 111 C UNK 0 -7.504 -5.667 -0.809 0.00 0.00 C+0 HETATM 112 O UNK 0 -8.312 -4.678 -0.784 0.00 0.00 O+0 HETATM 113 N UNK 0 -6.775 -6.056 0.381 0.00 0.00 N+0 HETATM 114 C UNK 0 -6.548 -7.445 0.733 0.00 0.00 C+0 HETATM 115 C UNK 0 -7.496 -7.923 1.814 0.00 0.00 C+0 HETATM 116 C UNK 0 -5.143 -7.743 0.995 0.00 0.00 C+0 HETATM 117 O UNK 0 -4.309 -7.077 0.333 0.00 0.00 O+0 HETATM 118 N UNK 0 -4.668 -8.730 1.899 0.00 0.00 N+0 HETATM 119 C UNK 0 -4.926 -8.985 3.220 0.00 0.00 C+0 HETATM 120 C UNK 0 -5.178 -10.264 3.601 0.00 0.00 C+0 HETATM 121 C UNK 0 -5.104 -11.385 2.666 0.00 0.00 C+0 HETATM 122 C UNK 0 -4.776 -8.039 4.375 0.00 0.00 C+0 HETATM 123 O UNK 0 -5.648 -8.209 5.291 0.00 0.00 O+0 HETATM 124 N UNK 0 -3.848 -7.002 4.549 0.00 0.00 N+0 HETATM 125 C UNK 0 -3.594 -5.809 3.742 0.00 0.00 C+0 HETATM 126 C UNK 0 -2.241 -5.265 4.048 0.00 0.00 C+0 HETATM 127 C UNK 0 -4.713 -4.884 4.136 0.00 0.00 C+0 HETATM 128 O UNK 0 -5.765 -5.316 3.520 0.00 0.00 O+0 HETATM 129 N UNK 0 -4.854 -3.818 4.931 0.00 0.00 N+0 HETATM 130 C UNK 0 -4.736 -2.432 5.153 0.00 0.00 C+0 HETATM 131 C UNK 0 -4.063 -2.255 6.532 0.00 0.00 C+0 HETATM 132 C UNK 0 -4.326 -0.765 6.905 0.00 0.00 C+0 HETATM 133 N UNK 0 -5.839 -0.839 7.013 0.00 0.00 N+0 HETATM 134 C UNK 0 -3.813 -1.760 4.190 0.00 0.00 C+0 HETATM 135 O UNK 0 -2.663 -2.123 4.132 0.00 0.00 O+0 HETATM 136 N UNK 0 -4.200 -0.662 3.318 0.00 0.00 N+0 HETATM 137 C UNK 0 -5.416 -0.714 2.596 0.00 0.00 C+0 HETATM 138 C UNK 0 -6.469 0.203 3.205 0.00 0.00 C+0 HETATM 139 C UNK 0 -7.839 -0.073 2.603 0.00 0.00 C+0 HETATM 140 N UNK 0 -8.506 -1.091 3.480 0.00 0.00 N+0 HETATM 141 C UNK 0 -5.944 -1.867 1.937 0.00 0.00 C+0 HETATM 142 O UNK 0 -6.541 -2.705 2.658 0.00 0.00 O+0 HETATM 143 N UNK 0 -5.911 -2.219 0.564 0.00 0.00 N+0 HETATM 144 C UNK 0 -4.776 -2.036 -0.348 0.00 0.00 C+0 HETATM 145 C UNK 0 -5.275 -1.459 -1.592 0.00 0.00 C+0 HETATM 146 C UNK 0 -4.323 -1.105 -2.628 0.00 0.00 C+0 HETATM 147 C UNK 0 -2.912 -1.108 -2.380 0.00 0.00 C+0 HETATM 148 C UNK 0 -2.081 -0.913 -3.492 0.00 0.00 C+0 HETATM 149 C UNK 0 -2.508 -0.667 -4.774 0.00 0.00 C+0 HETATM 150 O UNK 0 -1.670 -0.445 -5.809 0.00 0.00 O+0 HETATM 151 C UNK 0 -3.891 -0.629 -4.940 0.00 0.00 C+0 HETATM 152 C UNK 0 -4.717 -0.858 -3.932 0.00 0.00 C+0 HETATM 153 C UNK 0 -4.338 -3.505 -0.437 0.00 0.00 C+0 HETATM 154 O UNK 0 -3.797 -3.813 0.688 0.00 0.00 O+0 HETATM 155 O UNK 0 -4.514 -4.385 -1.442 0.00 0.00 O+0 HETATM 156 C UNK 0 -3.867 -4.706 -2.550 0.00 0.00 C+0 HETATM 157 C UNK 0 -2.566 -5.499 -2.308 0.00 0.00 C+0 HETATM 158 H UNK 0 -1.250 -2.464 -7.373 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.771 -3.631 -8.691 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.380 -4.027 -7.640 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.310 -4.084 -6.766 0.00 0.00 H+0 HETATM 162 H UNK 0 0.017 -6.325 -6.210 0.00 0.00 H+0 HETATM 163 H UNK 0 2.161 -5.672 -4.854 0.00 0.00 H+0 HETATM 164 H UNK 0 3.726 -5.022 -6.335 0.00 0.00 H+0 HETATM 165 H UNK 0 3.152 -3.394 -6.597 0.00 0.00 H+0 HETATM 166 H UNK 0 2.272 -4.780 -7.398 0.00 0.00 H+0 HETATM 167 H UNK 0 2.524 -2.644 -4.501 0.00 0.00 H+0 HETATM 168 H UNK 0 3.590 -2.069 -2.454 0.00 0.00 H+0 HETATM 169 H UNK 0 4.857 -4.253 -0.861 0.00 0.00 H+0 HETATM 170 H UNK 0 5.554 -3.743 -2.486 0.00 0.00 H+0 HETATM 171 H UNK 0 5.465 -2.573 -1.113 0.00 0.00 H+0 HETATM 172 H UNK 0 2.565 -3.990 -0.373 0.00 0.00 H+0 HETATM 173 H UNK 0 1.335 -2.280 1.447 0.00 0.00 H+0 HETATM 174 H UNK 0 1.369 0.374 0.656 0.00 0.00 H+0 HETATM 175 H UNK 0 1.132 1.106 2.697 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.156 -0.508 3.907 0.00 0.00 H+0 HETATM 177 H UNK 0 0.330 1.036 4.673 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.376 0.840 4.171 0.00 0.00 H+0 HETATM 179 H UNK 0 0.095 3.180 3.105 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.096 4.303 3.267 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.220 5.051 3.085 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.564 5.620 4.179 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.933 3.993 4.330 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.188 4.824 0.562 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.518 8.472 0.952 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.273 6.229 -0.604 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.720 8.848 -3.356 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.606 5.974 -3.231 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.328 7.142 -4.622 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.318 7.524 -2.347 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.928 6.827 -3.971 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.531 5.623 -4.122 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.731 6.955 -5.284 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.242 9.595 -4.129 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.705 9.015 -4.916 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.829 9.549 -3.251 0.00 0.00 H+0 HETATM 197 H UNK 0 1.367 8.015 -2.106 0.00 0.00 H+0 HETATM 198 H UNK 0 3.258 6.829 -2.983 0.00 0.00 H+0 HETATM 199 H UNK 0 2.671 6.423 -5.937 0.00 0.00 H+0 HETATM 200 H UNK 0 3.268 7.933 -5.091 0.00 0.00 H+0 HETATM 201 H UNK 0 4.335 6.516 -5.152 0.00 0.00 H+0 HETATM 202 H UNK 0 2.255 4.276 -4.178 0.00 0.00 H+0 HETATM 203 H UNK 0 3.364 2.351 -3.545 0.00 0.00 H+0 HETATM 204 H UNK 0 5.587 1.439 -2.705 0.00 0.00 H+0 HETATM 205 H UNK 0 6.097 3.186 -2.942 0.00 0.00 H+0 HETATM 206 H UNK 0 5.395 2.226 -4.270 0.00 0.00 H+0 HETATM 207 H UNK 0 2.871 2.014 -1.146 0.00 0.00 H+0 HETATM 208 H UNK 0 3.597 0.940 0.931 0.00 0.00 H+0 HETATM 209 H UNK 0 5.476 3.019 1.620 0.00 0.00 H+0 HETATM 210 H UNK 0 5.705 1.565 2.524 0.00 0.00 H+0 HETATM 211 H UNK 0 2.867 2.568 2.538 0.00 0.00 H+0 HETATM 212 H UNK 0 5.342 3.354 4.121 0.00 0.00 H+0 HETATM 213 H UNK 0 3.719 3.349 4.865 0.00 0.00 H+0 HETATM 214 H UNK 0 4.102 4.405 3.407 0.00 0.00 H+0 HETATM 215 H UNK 0 4.740 0.942 4.372 0.00 0.00 H+0 HETATM 216 H UNK 0 3.038 1.474 4.718 0.00 0.00 H+0 HETATM 217 H UNK 0 3.243 0.239 3.517 0.00 0.00 H+0 HETATM 218 H UNK 0 6.529 0.497 0.304 0.00 0.00 H+0 HETATM 219 H UNK 0 6.724 -1.073 3.295 0.00 0.00 H+0 HETATM 220 H UNK 0 7.908 0.166 0.844 0.00 0.00 H+0 HETATM 221 H UNK 0 8.076 2.111 1.815 0.00 0.00 H+0 HETATM 222 H UNK 0 8.065 3.097 3.802 0.00 0.00 H+0 HETATM 223 H UNK 0 7.827 1.302 4.139 0.00 0.00 H+0 HETATM 224 H UNK 0 9.944 1.016 5.134 0.00 0.00 H+0 HETATM 225 H UNK 0 9.792 2.762 5.421 0.00 0.00 H+0 HETATM 226 H UNK 0 11.453 3.095 3.948 0.00 0.00 H+0 HETATM 227 H UNK 0 11.450 1.414 3.266 0.00 0.00 H+0 HETATM 228 H UNK 0 9.752 2.274 -0.026 0.00 0.00 H+0 HETATM 229 H UNK 0 9.123 4.601 -2.006 0.00 0.00 H+0 HETATM 230 H UNK 0 10.154 3.243 -2.252 0.00 0.00 H+0 HETATM 231 H UNK 0 8.409 2.878 -2.178 0.00 0.00 H+0 HETATM 232 H UNK 0 8.184 5.409 -0.567 0.00 0.00 H+0 HETATM 233 H UNK 0 5.989 5.378 2.038 0.00 0.00 H+0 HETATM 234 H UNK 0 5.983 5.232 0.284 0.00 0.00 H+0 HETATM 235 H UNK 0 5.638 8.073 0.737 0.00 0.00 H+0 HETATM 236 H UNK 0 4.368 6.881 2.966 0.00 0.00 H+0 HETATM 237 H UNK 0 3.360 7.704 0.447 0.00 0.00 H+0 HETATM 238 H UNK 0 4.309 6.684 -0.620 0.00 0.00 H+0 HETATM 239 H UNK 0 2.741 5.795 1.879 0.00 0.00 H+0 HETATM 240 H UNK 0 3.780 4.689 0.915 0.00 0.00 H+0 HETATM 241 H UNK 0 1.404 6.446 0.203 0.00 0.00 H+0 HETATM 242 H UNK 0 2.331 5.700 -1.088 0.00 0.00 H+0 HETATM 243 H UNK 0 1.700 3.407 0.410 0.00 0.00 H+0 HETATM 244 H UNK 0 0.384 4.526 0.770 0.00 0.00 H+0 HETATM 245 H UNK 0 1.315 3.695 -2.009 0.00 0.00 H+0 HETATM 246 H UNK 0 0.096 4.900 -1.702 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.248 2.271 -0.290 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.446 3.478 -0.727 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.298 2.635 -3.210 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.883 1.234 -2.358 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.323 3.664 -3.517 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.784 1.948 -3.565 0.00 0.00 H+0 HETATM 253 H UNK 0 -3.143 2.349 -0.918 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.282 4.075 -1.506 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.161 3.638 -2.835 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.980 1.839 -2.713 0.00 0.00 H+0 HETATM 257 H UNK 0 -6.532 3.382 -0.977 0.00 0.00 H+0 HETATM 258 H UNK 0 -5.849 1.736 -0.655 0.00 0.00 H+0 HETATM 259 H UNK 0 -5.015 3.168 -0.057 0.00 0.00 H+0 HETATM 260 H UNK 0 8.213 -3.232 1.958 0.00 0.00 H+0 HETATM 261 H UNK 0 8.149 -1.984 4.450 0.00 0.00 H+0 HETATM 262 H UNK 0 8.246 -3.751 4.105 0.00 0.00 H+0 HETATM 263 H UNK 0 6.692 -2.969 4.527 0.00 0.00 H+0 HETATM 264 H UNK 0 5.826 -3.427 1.200 0.00 0.00 H+0 HETATM 265 H UNK 0 5.366 -3.381 2.951 0.00 0.00 H+0 HETATM 266 H UNK 0 6.537 -4.596 2.362 0.00 0.00 H+0 HETATM 267 H UNK 0 -0.084 7.181 2.032 0.00 0.00 H+0 HETATM 268 H UNK 0 0.955 9.429 1.780 0.00 0.00 H+0 HETATM 269 H UNK 0 0.701 8.781 0.129 0.00 0.00 H+0 HETATM 270 H UNK 0 -0.447 10.040 0.923 0.00 0.00 H+0 HETATM 271 H UNK 0 -0.546 9.569 3.283 0.00 0.00 H+0 HETATM 272 H UNK 0 -2.245 9.039 2.819 0.00 0.00 H+0 HETATM 273 H UNK 0 -1.167 8.015 3.836 0.00 0.00 H+0 HETATM 274 H UNK 0 -1.110 -2.398 0.386 0.00 0.00 H+0 HETATM 275 H UNK 0 0.556 -2.228 -1.918 0.00 0.00 H+0 HETATM 276 H UNK 0 -1.085 -3.086 -1.788 0.00 0.00 H+0 HETATM 277 H UNK 0 0.438 -3.983 -1.629 0.00 0.00 H+0 HETATM 278 H UNK 0 0.679 -4.005 1.755 0.00 0.00 H+0 HETATM 279 H UNK 0 0.607 -4.858 0.181 0.00 0.00 H+0 HETATM 280 H UNK 0 -0.897 -4.543 1.032 0.00 0.00 H+0 HETATM 281 H UNK 0 -4.341 -4.920 -5.553 0.00 0.00 H+0 HETATM 282 H UNK 0 -4.537 -6.609 -3.110 0.00 0.00 H+0 HETATM 283 H UNK 0 -8.103 -5.362 -3.773 0.00 0.00 H+0 HETATM 284 H UNK 0 -6.402 -7.023 -2.057 0.00 0.00 H+0 HETATM 285 H UNK 0 -8.119 -8.262 -2.897 0.00 0.00 H+0 HETATM 286 H UNK 0 -8.859 -7.729 -1.316 0.00 0.00 H+0 HETATM 287 H UNK 0 -9.849 -6.050 -2.324 0.00 0.00 H+0 HETATM 288 H UNK 0 -6.442 -5.235 0.944 0.00 0.00 H+0 HETATM 289 H UNK 0 -6.845 -8.028 -0.187 0.00 0.00 H+0 HETATM 290 H UNK 0 -8.525 -7.598 1.493 0.00 0.00 H+0 HETATM 291 H UNK 0 -7.348 -7.478 2.795 0.00 0.00 H+0 HETATM 292 H UNK 0 -7.528 -9.018 1.794 0.00 0.00 H+0 HETATM 293 H UNK 0 -3.901 -9.441 1.484 0.00 0.00 H+0 HETATM 294 H UNK 0 -5.508 -10.442 4.627 0.00 0.00 H+0 HETATM 295 H UNK 0 -4.107 -11.954 2.890 0.00 0.00 H+0 HETATM 296 H UNK 0 -5.192 -11.227 1.599 0.00 0.00 H+0 HETATM 297 H UNK 0 -5.831 -12.175 2.946 0.00 0.00 H+0 HETATM 298 H UNK 0 -3.181 -7.010 5.407 0.00 0.00 H+0 HETATM 299 H UNK 0 -3.635 -5.940 2.683 0.00 0.00 H+0 HETATM 300 H UNK 0 -2.194 -4.756 5.046 0.00 0.00 H+0 HETATM 301 H UNK 0 -1.506 -6.085 4.075 0.00 0.00 H+0 HETATM 302 H UNK 0 -1.893 -4.580 3.231 0.00 0.00 H+0 HETATM 303 H UNK 0 -5.342 -4.170 5.951 0.00 0.00 H+0 HETATM 304 H UNK 0 -5.689 -1.890 5.263 0.00 0.00 H+0 HETATM 305 H UNK 0 -2.918 -2.283 6.355 0.00 0.00 H+0 HETATM 306 H UNK 0 -4.362 -2.889 7.261 0.00 0.00 H+0 HETATM 307 H UNK 0 -4.164 -0.091 6.102 0.00 0.00 H+0 HETATM 308 H UNK 0 -3.932 -0.545 7.888 0.00 0.00 H+0 HETATM 309 H UNK 0 -6.061 -1.475 7.824 0.00 0.00 H+0 HETATM 310 H UNK 0 -6.287 0.059 6.998 0.00 0.00 H+0 HETATM 311 H UNK 0 -3.590 0.192 3.259 0.00 0.00 H+0 HETATM 312 H UNK 0 -5.154 0.009 1.616 0.00 0.00 H+0 HETATM 313 H UNK 0 -6.557 0.044 4.280 0.00 0.00 H+0 HETATM 314 H UNK 0 -6.245 1.261 3.030 0.00 0.00 H+0 HETATM 315 H UNK 0 -7.686 -0.684 1.633 0.00 0.00 H+0 HETATM 316 H UNK 0 -8.478 0.711 2.410 0.00 0.00 H+0 HETATM 317 H UNK 0 -9.178 -1.672 2.996 0.00 0.00 H+0 HETATM 318 H UNK 0 -8.981 -0.509 4.259 0.00 0.00 H+0 HETATM 319 H UNK 0 -6.714 -2.678 0.058 0.00 0.00 H+0 HETATM 320 H UNK 0 -3.988 -1.443 0.165 0.00 0.00 H+0 HETATM 321 H UNK 0 -5.833 -2.400 -2.075 0.00 0.00 H+0 HETATM 322 H UNK 0 -6.057 -0.746 -1.514 0.00 0.00 H+0 HETATM 323 H UNK 0 -2.565 -1.299 -1.416 0.00 0.00 H+0 HETATM 324 H UNK 0 -1.011 -0.951 -3.313 0.00 0.00 H+0 HETATM 325 H UNK 0 -0.663 -0.499 -5.699 0.00 0.00 H+0 HETATM 326 H UNK 0 -4.245 -0.422 -5.956 0.00 0.00 H+0 HETATM 327 H UNK 0 -5.835 -0.770 -4.137 0.00 0.00 H+0 HETATM 328 H UNK 0 -3.564 -3.881 -3.206 0.00 0.00 H+0 HETATM 329 H UNK 0 -2.321 -5.327 -1.196 0.00 0.00 H+0 HETATM 330 H UNK 0 -1.708 -5.086 -2.831 0.00 0.00 H+0 HETATM 331 H UNK 0 -2.770 -6.563 -2.330 0.00 0.00 H+0 CONECT 1 2 158 159 160 CONECT 2 1 3 161 CONECT 3 2 4 101 CONECT 4 3 5 162 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 163 CONECT 8 7 164 165 166 CONECT 9 7 10 167 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 168 CONECT 13 12 169 170 171 CONECT 14 12 15 172 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 98 173 CONECT 18 17 19 174 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 175 CONECT 22 21 176 177 178 CONECT 23 21 24 179 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 180 CONECT 27 26 181 182 183 CONECT 28 26 29 184 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 95 185 CONECT 32 31 33 186 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 187 CONECT 36 35 37 188 189 CONECT 37 36 38 39 190 CONECT 38 37 191 192 193 CONECT 39 37 194 195 196 CONECT 40 35 41 197 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 198 CONECT 44 43 199 200 201 CONECT 45 43 46 202 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 203 CONECT 49 48 204 205 206 CONECT 50 48 51 207 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 208 CONECT 54 53 55 209 210 CONECT 55 54 56 57 211 CONECT 56 55 212 213 214 CONECT 57 55 215 216 217 CONECT 58 53 59 218 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 92 219 CONECT 62 61 63 220 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 69 221 CONECT 66 65 67 222 223 CONECT 67 66 68 224 225 CONECT 68 67 69 226 227 CONECT 69 68 70 65 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 75 CONECT 73 72 74 228 CONECT 74 73 229 230 231 CONECT 75 72 76 232 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 233 234 CONECT 79 78 80 81 235 CONECT 80 79 236 CONECT 81 79 82 237 238 CONECT 82 81 83 239 240 CONECT 83 82 84 241 242 CONECT 84 83 85 243 244 CONECT 85 84 86 245 246 CONECT 86 85 87 247 248 CONECT 87 86 88 249 250 CONECT 88 87 89 251 252 CONECT 89 88 90 253 254 CONECT 90 89 91 255 256 CONECT 91 90 257 258 259 CONECT 92 61 93 94 260 CONECT 93 92 261 262 263 CONECT 94 92 264 265 266 CONECT 95 31 96 97 267 CONECT 96 95 268 269 270 CONECT 97 95 271 272 273 CONECT 98 17 99 100 274 CONECT 99 98 275 276 277 CONECT 100 98 278 279 280 CONECT 101 3 102 103 CONECT 102 101 CONECT 103 101 104 281 CONECT 104 103 105 156 282 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 283 CONECT 108 107 109 111 284 CONECT 109 108 110 285 286 CONECT 110 109 287 CONECT 111 108 112 113 CONECT 112 111 CONECT 113 111 114 288 CONECT 114 113 115 116 289 CONECT 115 114 290 291 292 CONECT 116 114 117 118 CONECT 117 116 CONECT 118 116 119 293 CONECT 119 118 120 122 CONECT 120 119 121 294 CONECT 121 120 295 296 297 CONECT 122 119 123 124 CONECT 123 122 CONECT 124 122 125 298 CONECT 125 124 126 127 299 CONECT 126 125 300 301 302 CONECT 127 125 128 129 CONECT 128 127 CONECT 129 127 130 303 CONECT 130 129 131 134 304 CONECT 131 130 132 305 306 CONECT 132 131 133 307 308 CONECT 133 132 309 310 CONECT 134 130 135 136 CONECT 135 134 CONECT 136 134 137 311 CONECT 137 136 138 141 312 CONECT 138 137 139 313 314 CONECT 139 138 140 315 316 CONECT 140 139 317 318 CONECT 141 137 142 143 CONECT 142 141 CONECT 143 141 144 319 CONECT 144 143 145 153 320 CONECT 145 144 146 321 322 CONECT 146 145 147 152 CONECT 147 146 148 323 CONECT 148 147 149 324 CONECT 149 148 150 151 CONECT 150 149 325 CONECT 151 149 152 326 CONECT 152 151 146 327 CONECT 153 144 154 155 CONECT 154 153 CONECT 155 153 156 CONECT 156 155 157 104 328 CONECT 157 156 329 330 331 CONECT 158 1 CONECT 159 1 CONECT 160 1 CONECT 161 2 CONECT 162 4 CONECT 163 7 CONECT 164 8 CONECT 165 8 CONECT 166 8 CONECT 167 9 CONECT 168 12 CONECT 169 13 CONECT 170 13 CONECT 171 13 CONECT 172 14 CONECT 173 17 CONECT 174 18 CONECT 175 21 CONECT 176 22 CONECT 177 22 CONECT 178 22 CONECT 179 23 CONECT 180 26 CONECT 181 27 CONECT 182 27 CONECT 183 27 CONECT 184 28 CONECT 185 31 CONECT 186 32 CONECT 187 35 CONECT 188 36 CONECT 189 36 CONECT 190 37 CONECT 191 38 CONECT 192 38 CONECT 193 38 CONECT 194 39 CONECT 195 39 CONECT 196 39 CONECT 197 40 CONECT 198 43 CONECT 199 44 CONECT 200 44 CONECT 201 44 CONECT 202 45 CONECT 203 48 CONECT 204 49 CONECT 205 49 CONECT 206 49 CONECT 207 50 CONECT 208 53 CONECT 209 54 CONECT 210 54 CONECT 211 55 CONECT 212 56 CONECT 213 56 CONECT 214 56 CONECT 215 57 CONECT 216 57 CONECT 217 57 CONECT 218 58 CONECT 219 61 CONECT 220 62 CONECT 221 65 CONECT 222 66 CONECT 223 66 CONECT 224 67 CONECT 225 67 CONECT 226 68 CONECT 227 68 CONECT 228 73 CONECT 229 74 CONECT 230 74 CONECT 231 74 CONECT 232 75 CONECT 233 78 CONECT 234 78 CONECT 235 79 CONECT 236 80 CONECT 237 81 CONECT 238 81 CONECT 239 82 CONECT 240 82 CONECT 241 83 CONECT 242 83 CONECT 243 84 CONECT 244 84 CONECT 245 85 CONECT 246 85 CONECT 247 86 CONECT 248 86 CONECT 249 87 CONECT 250 87 CONECT 251 88 CONECT 252 88 CONECT 253 89 CONECT 254 89 CONECT 255 90 CONECT 256 90 CONECT 257 91 CONECT 258 91 CONECT 259 91 CONECT 260 92 CONECT 261 93 CONECT 262 93 CONECT 263 93 CONECT 264 94 CONECT 265 94 CONECT 266 94 CONECT 267 95 CONECT 268 96 CONECT 269 96 CONECT 270 96 CONECT 271 97 CONECT 272 97 CONECT 273 97 CONECT 274 98 CONECT 275 99 CONECT 276 99 CONECT 277 99 CONECT 278 100 CONECT 279 100 CONECT 280 100 CONECT 281 103 CONECT 282 104 CONECT 283 107 CONECT 284 108 CONECT 285 109 CONECT 286 109 CONECT 287 110 CONECT 288 113 CONECT 289 114 CONECT 290 115 CONECT 291 115 CONECT 292 115 CONECT 293 118 CONECT 294 120 CONECT 295 121 CONECT 296 121 CONECT 297 121 CONECT 298 124 CONECT 299 125 CONECT 300 126 CONECT 301 126 CONECT 302 126 CONECT 303 129 CONECT 304 130 CONECT 305 131 CONECT 306 131 CONECT 307 132 CONECT 308 132 CONECT 309 133 CONECT 310 133 CONECT 311 136 CONECT 312 137 CONECT 313 138 CONECT 314 138 CONECT 315 139 CONECT 316 139 CONECT 317 140 CONECT 318 140 CONECT 319 143 CONECT 320 144 CONECT 321 145 CONECT 322 145 CONECT 323 147 CONECT 324 148 CONECT 325 150 CONECT 326 151 CONECT 327 152 CONECT 328 156 CONECT 329 157 CONECT 330 157 CONECT 331 157 MASTER 0 0 0 0 0 0 0 0 331 0 666 0 END SMILES for NP0006111 (Syringopeptin, SP508 B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@@]([H])(OC1=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0006111 (Syringopeptin, SP508 B)InChI=1S/C106H174N24O27/c1-24-28-29-30-31-32-33-34-35-37-69(133)51-80(134)117-72(27-4)105(155)130-47-36-38-79(130)100(150)128-83(57(13)14)103(153)123-75(48-53(5)6)97(147)113-58(15)85(135)110-62(19)91(141)122-76(49-54(7)8)98(148)127-82(56(11)12)102(152)116-60(17)87(137)111-65(22)92(142)126-81(55(9)10)101(151)115-59(16)86(136)109-61(18)88(138)119-71(26-3)94(144)129-84-66(23)157-106(156)77(50-67-39-41-68(132)42-40-67)124-96(146)74(44-46-108)121-95(145)73(43-45-107)120-90(140)64(21)112-93(143)70(25-2)118-89(139)63(20)114-99(149)78(52-131)125-104(84)154/h25-27,39-42,53-66,69,73-79,81-84,131-133H,24,28-38,43-52,107-108H2,1-23H3,(H,109,136)(H,110,135)(H,111,137)(H,112,143)(H,113,147)(H,114,149)(H,115,151)(H,116,152)(H,117,134)(H,118,139)(H,119,138)(H,120,140)(H,121,145)(H,122,141)(H,123,153)(H,124,146)(H,125,154)(H,126,142)(H,127,148)(H,128,150)(H,129,144)/b70-25-,71-26-,72-27-/t58-,59+,60-,61-,62+,63-,64-,65+,66+,69-,73+,74-,75+,76+,77-,78-,79-,81+,82-,83-,84+/m1/s1 3D Structure for NP0006111 (Syringopeptin, SP508 B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C106H174N24O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2216.6990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2215.29803 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R)-N-[(2Z)-1-[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,9S,12R,15Z,18R,21R,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R)-N-[(2Z)-1-[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,9S,12R,15Z,18R,21R,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCC(O)CC(=O)N\C(=C/C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N\C(=C/C)C(=O)N[C@H]1[C@H](C)OC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C)NC(=O)\C(NC(=O)C(C)NC(=O)C(CO)NC1=O)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C106H174N24O27/c1-24-28-29-30-31-32-33-34-35-37-69(133)51-80(134)117-72(27-4)105(155)130-47-36-38-79(130)100(150)128-83(57(13)14)103(153)123-75(48-53(5)6)97(147)113-58(15)85(135)110-62(19)91(141)122-76(49-54(7)8)98(148)127-82(56(11)12)102(152)116-60(17)87(137)111-65(22)92(142)126-81(55(9)10)101(151)115-59(16)86(136)109-61(18)88(138)119-71(26-3)94(144)129-84-66(23)157-106(156)77(50-67-39-41-68(132)42-40-67)124-96(146)74(44-46-108)121-95(145)73(43-45-107)120-90(140)64(21)112-93(143)70(25-2)118-89(139)63(20)114-99(149)78(52-131)125-104(84)154/h25-27,39-42,53-66,69,73-79,81-84,131-133H,24,28-38,43-52,107-108H2,1-23H3,(H,109,136)(H,110,135)(H,111,137)(H,112,143)(H,113,147)(H,114,149)(H,115,151)(H,116,152)(H,117,134)(H,118,139)(H,119,138)(H,120,140)(H,121,145)(H,122,141)(H,123,153)(H,124,146)(H,125,154)(H,126,142)(H,127,148)(H,128,150)(H,129,144)/b70-25-,71-26-,72-27-/t58?,59?,60?,61?,62?,63?,64?,65?,66-,69?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NWTWMUWVJZFILT-JTGXURGVSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA016933 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445479 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587809 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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