Showing NP-Card for PM100118 (NP0014980)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:07:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014980 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PM100118 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PM100118 is found in Streptomyces. PM100118 was first documented in 2016 (PMID: 26648119). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014980 (PM100118)Mrv1652307042107083D 240246 0 0 0 0 999 V2000 1.6312 -4.1012 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -3.2292 1.8549 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4979 -1.9628 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5910 -1.1803 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 0.1117 1.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3187 0.2328 2.5899 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7602 -0.1065 2.4977 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9730 -1.6023 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.3039 3.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 0.6593 1.3817 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5931 0.0203 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 0.8581 1.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5314 0.2019 2.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5576 -0.6581 1.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5007 0.3628 0.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5229 -0.2428 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8706 -0.2403 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2073 0.3353 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8556 -0.9165 -0.3299 C 0 0 2 0 0 0 0 0 0 0 0 0 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103231 1 0 103232 1 0 104233 1 6 105234 1 0 106235 1 0 107236 1 0 108237 1 1 109238 1 0 109239 1 0 109240 1 0 M END 3D SDF for NP0014980 (PM100118)Mrv1652307042107083D 240246 0 0 0 0 999 V2000 1.6312 -4.1012 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -3.2292 1.8549 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4979 -1.9628 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5910 -1.1803 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 0.1117 1.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3187 0.2328 2.5899 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7602 -0.1065 2.4977 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9730 -1.6023 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.3039 3.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 0.6593 1.3817 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5931 0.0203 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 0.8581 1.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5314 0.2019 2.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5576 -0.6581 1.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5007 0.3628 0.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5229 -0.2428 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8706 -0.2403 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2073 0.3353 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8556 -0.9165 -0.3299 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3456 -2.3335 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2078 -0.8809 0.3041 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1699 -1.5269 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8492 -2.4866 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6499 -3.8382 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1641 -4.9427 0.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3880 -4.4203 1.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9463 -3.8296 2.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0221 -3.2679 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5430 -3.7411 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1987 -2.1689 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6419 0.5635 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8310 1.1316 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2076 2.4631 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3862 3.1883 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2016 2.6288 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8250 1.2954 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3999 3.4237 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2326 2.9074 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1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2732 3.7913 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5593 3.0152 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7428 4.4100 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8832 0.4545 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9247 2.2078 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8318 1.0307 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9420 -0.9244 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2554 -0.4628 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0778 -2.4425 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4723 -3.8905 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9447 -3.9315 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4511 -2.7406 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5886 -2.3652 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1044 -1.8550 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0454 -3.5867 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4140 -3.1064 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9084 -1.2128 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5273 -2.1105 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3271 -3.5742 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4403 -0.9723 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3115 -3.7187 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7416 -1.9046 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6902 -1.8382 4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3365 0.6165 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5197 1.1621 4.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5572 -0.2897 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7370 0.4682 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1742 2.0948 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1352 2.6290 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9812 2.4251 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0809 0.6789 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2053 3.1906 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 0.7370 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 3.8124 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 2.2278 2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 0.2552 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 -1.2728 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -0.3198 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -0.2287 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 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 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 15 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 3 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 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 62 64 1 0 0 0 0 64 65 2 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 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 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 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 1 6 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 106107 2 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 91110 1 0 0 0 0 49 5 1 0 0 0 0 108 60 1 0 0 0 0 46 12 1 0 0 0 0 110 85 1 0 0 0 0 30 23 1 0 0 0 0 36 31 1 0 0 0 0 42 34 1 0 0 0 0 1111 1 0 0 0 0 1112 1 0 0 0 0 1113 1 0 0 0 0 2114 1 0 0 0 0 2115 1 0 0 0 0 3116 1 1 0 0 0 5117 1 1 0 0 0 6118 1 0 0 0 0 6119 1 0 0 0 0 8120 1 0 0 0 0 8121 1 0 0 0 0 8122 1 0 0 0 0 9123 1 0 0 0 0 10124 1 1 0 0 0 12125 1 1 0 0 0 13126 1 0 0 0 0 13127 1 0 0 0 0 14128 1 0 0 0 0 14129 1 0 0 0 0 15130 1 1 0 0 0 19131 1 6 0 0 0 20132 1 0 0 0 0 20133 1 0 0 0 0 20134 1 0 0 0 0 21135 1 1 0 0 0 23136 1 1 0 0 0 24137 1 0 0 0 0 24138 1 0 0 0 0 25139 1 0 0 0 0 25140 1 0 0 0 0 26141 1 1 0 0 0 27142 1 0 0 0 0 28143 1 1 0 0 0 29144 1 0 0 0 0 29145 1 0 0 0 0 29146 1 0 0 0 0 32147 1 0 0 0 0 33148 1 0 0 0 0 36149 1 0 0 0 0 39150 1 0 0 0 0 41151 1 0 0 0 0 41152 1 0 0 0 0 41153 1 0 0 0 0 44154 1 1 0 0 0 45155 1 0 0 0 0 45156 1 0 0 0 0 45157 1 0 0 0 0 47158 1 6 0 0 0 48159 1 0 0 0 0 48160 1 0 0 0 0 48161 1 0 0 0 0 50162 1 1 0 0 0 51163 1 0 0 0 0 51164 1 0 0 0 0 51165 1 0 0 0 0 52166 1 6 0 0 0 53167 1 0 0 0 0 54168 1 6 0 0 0 55169 1 0 0 0 0 55170 1 0 0 0 0 55171 1 0 0 0 0 56172 1 1 0 0 0 57173 1 0 0 0 0 58174 1 6 0 0 0 59175 1 0 0 0 0 59176 1 0 0 0 0 59177 1 0 0 0 0 60178 1 6 0 0 0 64179 1 0 0 0 0 65180 1 0 0 0 0 66181 1 0 0 0 0 66182 1 0 0 0 0 67183 1 6 0 0 0 68184 1 0 0 0 0 69185 1 0 0 0 0 69186 1 0 0 0 0 70187 1 1 0 0 0 71188 1 0 0 0 0 72189 1 0 0 0 0 72190 1 0 0 0 0 73191 1 0 0 0 0 73192 1 0 0 0 0 74193 1 0 0 0 0 74194 1 0 0 0 0 75195 1 1 0 0 0 76196 1 0 0 0 0 77197 1 0 0 0 0 77198 1 0 0 0 0 78199 1 0 0 0 0 78200 1 0 0 0 0 79201 1 1 0 0 0 80202 1 0 0 0 0 80203 1 0 0 0 0 80204 1 0 0 0 0 81205 1 1 0 0 0 82206 1 0 0 0 0 86207 1 0 0 0 0 87208 1 0 0 0 0 87209 1 0 0 0 0 88210 1 6 0 0 0 89211 1 0 0 0 0 90212 1 0 0 0 0 90213 1 0 0 0 0 91214 1 6 0 0 0 92215 1 0 0 0 0 92216 1 0 0 0 0 93217 1 6 0 0 0 94218 1 0 0 0 0 95219 1 0 0 0 0 95220 1 0 0 0 0 96221 1 6 0 0 0 97222 1 0 0 0 0 98223 1 0 0 0 0 98224 1 0 0 0 0 99225 1 6 0 0 0 100226 1 0 0 0 0 101227 1 0 0 0 0 101228 1 0 0 0 0 102229 1 0 0 0 0 102230 1 0 0 0 0 103231 1 0 0 0 0 103232 1 0 0 0 0 104233 1 6 0 0 0 105234 1 0 0 0 0 106235 1 0 0 0 0 107236 1 0 0 0 0 108237 1 1 0 0 0 109238 1 0 0 0 0 109239 1 0 0 0 0 109240 1 0 0 0 0 M END > <DATABASE_ID> NP0014980 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C3=C([H])C([H])=C4C(=O)C(=C([H])C(=O)C4=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)[C@@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@@]1([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C82H130O28/c1-13-66(105-71-41-81(12,100)79(51(11)104-71)109-70-32-30-67(50(10)103-70)106-80(99)48(8)77(108-69-31-29-64(91)49(9)102-69)52-25-28-62-63(34-52)65(92)33-44(4)72(62)94)45(5)74(96)46(6)75(97)47(7)76-43(3)24-27-54(84)18-15-20-57(87)36-58(88)37-59(89)38-61-39-60(90)40-82(101,110-61)78(98)73(95)42(2)23-26-53(83)17-14-19-55(85)35-56(86)21-16-22-68(93)107-76/h16,22,24-25,27-28,33-34,42-43,45-51,53-61,64,66-67,69-71,73-77,79,83-91,95-97,100-101H,13-15,17-21,23,26,29-32,35-41H2,1-12H3/b22-16-,27-24?/t42-,43-,45+,46-,47+,48-,49-,50-,51-,53-,54+,55-,56-,57+,58+,59+,60-,61+,64+,66-,67-,69+,70+,71+,73-,74+,75-,76+,77-,79+,81+,82+/m1/s1 > <INCHI_KEY> OUULMRBNIROABQ-NDBUTJIBSA-N > <FORMULA> C82H130O28 > <MOLECULAR_WEIGHT> 1563.914 > <EXACT_MASS> 1562.874863546 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 240 > <JCHEM_AVERAGE_POLARIZABILITY> 172.5038857394781 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,6S)-6-{[(2R,3S,4S,6R)-6-{[(3R,4R,5R,8S)-8-[(1S,3S,5S,7S,12Z,15S,18Z,21R,23R,27R,30R,31R,33S,35R)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3R)-3-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate > <JCHEM_LOGP> 5.180941013666672 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.623856690588845 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.165433298491912 > <JCHEM_PKA_STRONGEST_BASIC> -2.806006031182261 > <JCHEM_POLAR_SURFACE_AREA> 451.6400000000001 > <JCHEM_REFRACTIVITY> 404.6420999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,6S)-6-{[(2R,3S,4S,6R)-6-{[(3R,4R,5R,8S)-8-[(1S,3S,5S,7S,12Z,15S,18Z,21R,23R,27R,30R,31R,33S,35R)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3R)-3-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014980 (PM100118)RDKit 3D 240246 0 0 0 0 0 0 0 0999 V2000 1.6312 -4.1012 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -3.2292 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -1.9628 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5910 -1.1803 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 0.1117 1.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3187 0.2328 2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -0.1065 2.4977 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9730 -1.6023 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.3039 3.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 0.6593 1.3817 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5931 0.0203 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 0.8581 1.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5314 0.2019 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5576 -0.6581 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5007 0.3628 0.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5229 -0.2428 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8706 -0.2403 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2073 0.3353 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8556 -0.9165 -0.3299 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3456 -2.3335 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2078 -0.8809 0.3041 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1699 -1.5269 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8492 -2.4866 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6499 -3.8382 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1641 -4.9427 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3880 -4.4203 1.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9463 -3.8296 2.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0221 -3.2679 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5430 -3.7411 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1987 -2.1689 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6419 0.5635 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8310 1.1316 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2076 2.4631 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3862 3.1883 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2016 2.6288 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8250 1.2954 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3999 3.4237 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2326 2.9074 -3.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7974 4.8318 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9811 5.3972 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3847 6.8234 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7779 4.5794 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9455 5.0906 1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7266 1.3816 0.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3632 1.6942 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3948 1.0728 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 0.7955 0.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7621 -0.3725 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 1.0035 0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -2.3184 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6118 -3.1020 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -1.3074 -0.8139 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6006 -0.1237 -1.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -1.1597 -0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2981 -2.4145 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -0.3011 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3277 -0.4989 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 1.1153 0.4916 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3706 1.8431 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 1.2136 -0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8467 0.5052 -1.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 1.0609 -2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 0.7658 -3.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 2.0016 -2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 1.7896 -2.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8549 0.5168 -3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7876 0.7358 -4.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1271 0.3505 -5.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9802 -0.1703 -4.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2833 0.5968 -4.2193 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4249 1.3175 -5.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3859 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2.854 -3.229 1.855 0.00 0.00 C+0 HETATM 3 C UNK 0 2.498 -1.963 1.074 0.00 0.00 C+0 HETATM 4 O UNK 0 3.591 -1.180 0.912 0.00 0.00 O+0 HETATM 5 C UNK 0 3.658 0.112 1.189 0.00 0.00 C+0 HETATM 6 C UNK 0 4.319 0.233 2.590 0.00 0.00 C+0 HETATM 7 C UNK 0 5.760 -0.107 2.498 0.00 0.00 C+0 HETATM 8 C UNK 0 5.973 -1.602 2.418 0.00 0.00 C+0 HETATM 9 O UNK 0 6.386 0.304 3.694 0.00 0.00 O+0 HETATM 10 C UNK 0 6.404 0.659 1.382 0.00 0.00 C+0 HETATM 11 O UNK 0 7.593 0.020 1.011 0.00 0.00 O+0 HETATM 12 C UNK 0 8.696 0.858 1.226 0.00 0.00 C+0 HETATM 13 C UNK 0 9.531 0.202 2.326 0.00 0.00 C+0 HETATM 14 C UNK 0 10.558 -0.658 1.567 0.00 0.00 C+0 HETATM 15 C UNK 0 11.501 0.363 0.954 0.00 0.00 C+0 HETATM 16 O UNK 0 12.523 -0.243 0.207 0.00 0.00 O+0 HETATM 17 C UNK 0 13.871 -0.240 0.537 0.00 0.00 C+0 HETATM 18 O UNK 0 14.207 0.335 1.562 0.00 0.00 O+0 HETATM 19 C UNK 0 14.856 -0.917 -0.330 0.00 0.00 C+0 HETATM 20 C UNK 0 14.346 -2.333 -0.524 0.00 0.00 C+0 HETATM 21 C UNK 0 16.208 -0.881 0.304 0.00 0.00 C+0 HETATM 22 O UNK 0 17.170 -1.527 -0.490 0.00 0.00 O+0 HETATM 23 C UNK 0 17.849 -2.487 0.221 0.00 0.00 C+0 HETATM 24 C UNK 0 17.650 -3.838 -0.365 0.00 0.00 C+0 HETATM 25 C UNK 0 18.164 -4.943 0.541 0.00 0.00 C+0 HETATM 26 C UNK 0 19.388 -4.420 1.249 0.00 0.00 C+0 HETATM 27 O UNK 0 18.946 -3.830 2.454 0.00 0.00 O+0 HETATM 28 C UNK 0 20.022 -3.268 0.450 0.00 0.00 C+0 HETATM 29 C UNK 0 20.543 -3.741 -0.868 0.00 0.00 C+0 HETATM 30 O UNK 0 19.199 -2.169 0.404 0.00 0.00 O+0 HETATM 31 C UNK 0 16.642 0.564 0.366 0.00 0.00 C+0 HETATM 32 C UNK 0 16.831 1.132 1.603 0.00 0.00 C+0 HETATM 33 C UNK 0 17.208 2.463 1.693 0.00 0.00 C+0 HETATM 34 C UNK 0 17.386 3.188 0.507 0.00 0.00 C+0 HETATM 35 C UNK 0 17.202 2.629 -0.738 0.00 0.00 C+0 HETATM 36 C UNK 0 16.825 1.295 -0.789 0.00 0.00 C+0 HETATM 37 C UNK 0 17.400 3.424 -1.942 0.00 0.00 C+0 HETATM 38 O UNK 0 17.233 2.907 -3.070 0.00 0.00 O+0 HETATM 39 C UNK 0 17.797 4.832 -1.802 0.00 0.00 C+0 HETATM 40 C UNK 0 17.981 5.397 -0.624 0.00 0.00 C+0 HETATM 41 C UNK 0 18.385 6.823 -0.468 0.00 0.00 C+0 HETATM 42 C UNK 0 17.778 4.579 0.597 0.00 0.00 C+0 HETATM 43 O UNK 0 17.945 5.091 1.744 0.00 0.00 O+0 HETATM 44 C UNK 0 10.727 1.382 0.188 0.00 0.00 C+0 HETATM 45 C UNK 0 11.363 1.694 -1.156 0.00 0.00 C+0 HETATM 46 O UNK 0 9.395 1.073 0.072 0.00 0.00 O+0 HETATM 47 C UNK 0 5.569 0.796 0.151 0.00 0.00 C+0 HETATM 48 C UNK 0 5.762 -0.373 -0.779 0.00 0.00 C+0 HETATM 49 O UNK 0 4.256 1.004 0.395 0.00 0.00 O+0 HETATM 50 C UNK 0 1.797 -2.318 -0.214 0.00 0.00 C+0 HETATM 51 C UNK 0 2.612 -3.102 -1.190 0.00 0.00 C+0 HETATM 52 C UNK 0 0.929 -1.307 -0.814 0.00 0.00 C+0 HETATM 53 O UNK 0 1.601 -0.124 -1.052 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.497 -1.160 -0.381 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.298 -2.414 -0.556 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.854 -0.301 0.756 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.328 -0.499 1.998 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.293 1.115 0.492 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.371 1.843 1.877 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.731 1.214 -0.036 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.847 0.505 -1.214 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.930 1.061 -2.487 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.070 0.766 -3.408 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.972 2.002 -2.865 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.269 1.790 -2.704 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.855 0.517 -3.182 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.788 0.736 -4.352 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.127 0.351 -5.520 0.00 0.00 O+0 HETATM 69 C UNK 0 -7.980 -0.170 -4.166 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.283 0.597 -4.219 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.425 1.317 -5.384 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.386 1.474 -2.984 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.619 2.352 -3.011 0.00 0.00 C+0 HETATM 74 C UNK 0 -11.556 2.096 -1.853 0.00 0.00 C+0 HETATM 75 C UNK 0 -11.719 3.388 -1.092 0.00 0.00 C+0 HETATM 76 O UNK 0 -12.464 4.269 -1.854 0.00 0.00 O+0 HETATM 77 C UNK 0 -12.255 3.206 0.304 0.00 0.00 C+0 HETATM 78 C UNK 0 -13.259 2.123 0.461 0.00 0.00 C+0 HETATM 79 C UNK 0 -14.641 2.567 0.849 0.00 0.00 C+0 HETATM 80 C UNK 0 -15.286 3.489 -0.128 0.00 0.00 C+0 HETATM 81 C UNK 0 -15.508 1.372 1.064 0.00 0.00 C+0 HETATM 82 O UNK 0 -16.265 1.491 2.253 0.00 0.00 O+0 HETATM 83 C UNK 0 -16.440 1.066 -0.033 0.00 0.00 C+0 HETATM 84 O UNK 0 -17.380 1.807 -0.236 0.00 0.00 O+0 HETATM 85 C UNK 0 -16.266 -0.151 -0.928 0.00 0.00 C+0 HETATM 86 O UNK 0 -16.106 0.343 -2.228 0.00 0.00 O+0 HETATM 87 C UNK 0 -17.535 -0.912 -0.824 0.00 0.00 C+0 HETATM 88 C UNK 0 -17.325 -2.351 -1.244 0.00 0.00 C+0 HETATM 89 O UNK 0 -18.461 -3.101 -0.940 0.00 0.00 O+0 HETATM 90 C UNK 0 -16.188 -2.888 -0.417 0.00 0.00 C+0 HETATM 91 C UNK 0 -14.934 -2.071 -0.673 0.00 0.00 C+0 HETATM 92 C UNK 0 -13.936 -2.513 0.376 0.00 0.00 C+0 HETATM 93 C UNK 0 -12.557 -2.309 -0.186 0.00 0.00 C+0 HETATM 94 O UNK 0 -12.459 -1.103 -0.879 0.00 0.00 O+0 HETATM 95 C UNK 0 -11.477 -2.471 0.854 0.00 0.00 C+0 HETATM 96 C UNK 0 -11.833 -1.890 2.178 0.00 0.00 C+0 HETATM 97 O UNK 0 -12.666 -2.781 2.855 0.00 0.00 O+0 HETATM 98 C UNK 0 -10.655 -1.458 3.010 0.00 0.00 C+0 HETATM 99 C UNK 0 -10.444 0.033 3.046 0.00 0.00 C+0 HETATM 100 O UNK 0 -10.013 0.373 4.323 0.00 0.00 O+0 HETATM 101 C UNK 0 -9.361 0.471 2.077 0.00 0.00 C+0 HETATM 102 C UNK 0 -8.809 1.844 2.408 0.00 0.00 C+0 HETATM 103 C UNK 0 -7.305 1.727 2.474 0.00 0.00 C+0 HETATM 104 C UNK 0 -6.599 2.212 1.214 0.00 0.00 C+0 HETATM 105 O UNK 0 -6.929 1.551 0.072 0.00 0.00 O+0 HETATM 106 C UNK 0 -5.254 2.725 1.402 0.00 0.00 C+0 HETATM 107 C UNK 0 -4.270 1.952 1.787 0.00 0.00 C+0 HETATM 108 C UNK 0 -3.792 0.838 0.975 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.730 -0.230 0.558 0.00 0.00 C+0 HETATM 110 O UNK 0 -15.118 -0.735 -0.543 0.00 0.00 O+0 HETATM 111 H UNK 0 1.575 -4.880 1.218 0.00 0.00 H+0 HETATM 112 H UNK 0 0.695 -3.561 2.166 0.00 0.00 H+0 HETATM 113 H UNK 0 1.795 -4.728 2.964 0.00 0.00 H+0 HETATM 114 H UNK 0 3.174 -2.914 2.861 0.00 0.00 H+0 HETATM 115 H UNK 0 3.605 -3.843 1.332 0.00 0.00 H+0 HETATM 116 H UNK 0 1.786 -1.403 1.651 0.00 0.00 H+0 HETATM 117 H UNK 0 2.590 0.458 1.469 0.00 0.00 H+0 HETATM 118 H UNK 0 4.159 1.254 2.945 0.00 0.00 H+0 HETATM 119 H UNK 0 3.786 -0.532 3.215 0.00 0.00 H+0 HETATM 120 H UNK 0 5.405 -2.045 3.262 0.00 0.00 H+0 HETATM 121 H UNK 0 7.047 -1.812 2.609 0.00 0.00 H+0 HETATM 122 H UNK 0 5.631 -2.046 1.481 0.00 0.00 H+0 HETATM 123 H UNK 0 5.935 -0.186 4.418 0.00 0.00 H+0 HETATM 124 H UNK 0 6.684 1.665 1.762 0.00 0.00 H+0 HETATM 125 H UNK 0 8.338 1.823 1.621 0.00 0.00 H+0 HETATM 126 H UNK 0 8.890 -0.415 2.940 0.00 0.00 H+0 HETATM 127 H UNK 0 10.025 1.024 2.879 0.00 0.00 H+0 HETATM 128 H UNK 0 11.049 -1.264 2.328 0.00 0.00 H+0 HETATM 129 H UNK 0 9.972 -1.211 0.807 0.00 0.00 H+0 HETATM 130 H UNK 0 11.992 0.848 1.821 0.00 0.00 H+0 HETATM 131 H UNK 0 14.875 -0.470 -1.355 0.00 0.00 H+0 HETATM 132 H UNK 0 14.602 -2.967 0.346 0.00 0.00 H+0 HETATM 133 H UNK 0 13.228 -2.276 -0.529 0.00 0.00 H+0 HETATM 134 H UNK 0 14.622 -2.749 -1.500 0.00 0.00 H+0 HETATM 135 H UNK 0 16.164 -1.281 1.320 0.00 0.00 H+0 HETATM 136 H UNK 0 17.422 -2.496 1.264 0.00 0.00 H+0 HETATM 137 H UNK 0 16.568 -4.032 -0.479 0.00 0.00 H+0 HETATM 138 H UNK 0 18.058 -3.927 -1.409 0.00 0.00 H+0 HETATM 139 H UNK 0 17.359 -5.223 1.236 0.00 0.00 H+0 HETATM 140 H UNK 0 18.471 -5.788 -0.092 0.00 0.00 H+0 HETATM 141 H UNK 0 20.152 -5.172 1.431 0.00 0.00 H+0 HETATM 142 H UNK 0 18.480 -4.495 2.988 0.00 0.00 H+0 HETATM 143 H UNK 0 20.921 -2.968 1.072 0.00 0.00 H+0 HETATM 144 H UNK 0 20.247 -4.809 -1.059 0.00 0.00 H+0 HETATM 145 H UNK 0 20.275 -3.086 -1.721 0.00 0.00 H+0 HETATM 146 H UNK 0 21.677 -3.794 -0.891 0.00 0.00 H+0 HETATM 147 H UNK 0 16.701 0.542 2.489 0.00 0.00 H+0 HETATM 148 H UNK 0 17.359 2.940 2.651 0.00 0.00 H+0 HETATM 149 H UNK 0 16.674 0.833 -1.770 0.00 0.00 H+0 HETATM 150 H UNK 0 17.945 5.418 -2.702 0.00 0.00 H+0 HETATM 151 H UNK 0 17.705 7.523 -1.009 0.00 0.00 H+0 HETATM 152 H UNK 0 19.405 6.966 -0.866 0.00 0.00 H+0 HETATM 153 H UNK 0 18.331 7.082 0.606 0.00 0.00 H+0 HETATM 154 H UNK 0 10.790 2.360 0.760 0.00 0.00 H+0 HETATM 155 H UNK 0 10.729 2.445 -1.658 0.00 0.00 H+0 HETATM 156 H UNK 0 12.340 2.177 -0.978 0.00 0.00 H+0 HETATM 157 H UNK 0 11.540 0.786 -1.764 0.00 0.00 H+0 HETATM 158 H UNK 0 5.959 1.728 -0.380 0.00 0.00 H+0 HETATM 159 H UNK 0 6.097 -0.023 -1.804 0.00 0.00 H+0 HETATM 160 H UNK 0 4.886 -0.993 -0.953 0.00 0.00 H+0 HETATM 161 H UNK 0 6.637 -0.990 -0.425 0.00 0.00 H+0 HETATM 162 H UNK 0 1.081 -3.194 0.201 0.00 0.00 H+0 HETATM 163 H UNK 0 1.883 -3.704 -1.810 0.00 0.00 H+0 HETATM 164 H UNK 0 3.135 -2.462 -1.939 0.00 0.00 H+0 HETATM 165 H UNK 0 3.275 -3.849 -0.712 0.00 0.00 H+0 HETATM 166 H UNK 0 0.813 -1.684 -1.952 0.00 0.00 H+0 HETATM 167 H UNK 0 1.233 0.422 -1.785 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.933 -0.516 -1.293 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.877 -3.318 -0.072 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.281 -2.264 -0.069 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.529 -2.601 -1.635 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.962 -0.823 1.007 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.508 -1.399 2.392 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.595 1.660 -0.113 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.697 1.162 2.654 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.275 2.047 2.121 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.830 2.816 1.780 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.797 2.342 -0.227 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.691 2.977 -3.326 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.862 2.555 -2.234 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.117 -0.223 -3.484 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.448 0.080 -2.359 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.114 1.803 -4.410 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.738 -0.550 -5.339 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.974 -0.744 -3.219 0.00 0.00 H+0 HETATM 186 H UNK 0 -8.038 -0.948 -4.973 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.106 -0.148 -4.150 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.984 0.800 -6.015 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.505 2.149 -2.930 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.441 0.797 -2.106 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.150 2.112 -3.950 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.357 3.430 -3.094 0.00 0.00 H+0 HETATM 193 H UNK 0 -12.509 1.723 -2.268 0.00 0.00 H+0 HETATM 194 H UNK 0 -11.046 1.305 -1.229 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.694 3.846 -1.034 0.00 0.00 H+0 HETATM 196 H UNK 0 -13.252 3.813 -2.230 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.585 4.185 0.716 0.00 0.00 H+0 HETATM 198 H UNK 0 -11.354 2.933 0.932 0.00 0.00 H+0 HETATM 199 H UNK 0 -13.322 1.472 -0.443 0.00 0.00 H+0 HETATM 200 H UNK 0 -12.960 1.403 1.280 0.00 0.00 H+0 HETATM 201 H UNK 0 -14.554 3.111 1.819 0.00 0.00 H+0 HETATM 202 H UNK 0 -16.273 3.791 0.331 0.00 0.00 H+0 HETATM 203 H UNK 0 -15.559 3.015 -1.086 0.00 0.00 H+0 HETATM 204 H UNK 0 -14.743 4.410 -0.325 0.00 0.00 H+0 HETATM 205 H UNK 0 -14.883 0.455 1.241 0.00 0.00 H+0 HETATM 206 H UNK 0 -16.925 2.208 2.111 0.00 0.00 H+0 HETATM 207 H UNK 0 -16.832 1.031 -2.336 0.00 0.00 H+0 HETATM 208 H UNK 0 -17.942 -0.924 0.206 0.00 0.00 H+0 HETATM 209 H UNK 0 -18.255 -0.463 -1.539 0.00 0.00 H+0 HETATM 210 H UNK 0 -17.078 -2.442 -2.317 0.00 0.00 H+0 HETATM 211 H UNK 0 -18.472 -3.890 -1.526 0.00 0.00 H+0 HETATM 212 H UNK 0 -15.945 -3.932 -0.617 0.00 0.00 H+0 HETATM 213 H UNK 0 -16.451 -2.741 0.651 0.00 0.00 H+0 HETATM 214 H UNK 0 -14.589 -2.365 -1.703 0.00 0.00 H+0 HETATM 215 H UNK 0 -14.104 -1.855 1.258 0.00 0.00 H+0 HETATM 216 H UNK 0 -14.045 -3.587 0.646 0.00 0.00 H+0 HETATM 217 H UNK 0 -12.414 -3.106 -0.963 0.00 0.00 H+0 HETATM 218 H UNK 0 -12.908 -1.213 -1.744 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.527 -2.111 0.423 0.00 0.00 H+0 HETATM 220 H UNK 0 -11.327 -3.574 1.006 0.00 0.00 H+0 HETATM 221 H UNK 0 -12.440 -0.972 1.998 0.00 0.00 H+0 HETATM 222 H UNK 0 -12.312 -3.719 2.706 0.00 0.00 H+0 HETATM 223 H UNK 0 -9.742 -1.905 2.540 0.00 0.00 H+0 HETATM 224 H UNK 0 -10.690 -1.838 4.036 0.00 0.00 H+0 HETATM 225 H UNK 0 -11.336 0.617 2.821 0.00 0.00 H+0 HETATM 226 H UNK 0 -10.520 1.162 4.636 0.00 0.00 H+0 HETATM 227 H UNK 0 -8.557 -0.290 2.098 0.00 0.00 H+0 HETATM 228 H UNK 0 -9.737 0.468 1.031 0.00 0.00 H+0 HETATM 229 H UNK 0 -9.174 2.095 3.436 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.135 2.629 1.697 0.00 0.00 H+0 HETATM 231 H UNK 0 -6.981 2.425 3.308 0.00 0.00 H+0 HETATM 232 H UNK 0 -7.081 0.679 2.740 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.205 3.191 1.027 0.00 0.00 H+0 HETATM 234 H UNK 0 -7.474 0.737 0.197 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.997 3.812 1.240 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.813 2.228 2.785 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.175 0.255 1.765 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.254 -1.273 0.624 0.00 0.00 H+0 HETATM 239 H UNK 0 -5.530 -0.320 1.307 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.055 -0.229 -0.498 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 115 CONECT 3 2 4 50 116 CONECT 4 3 5 CONECT 5 4 6 49 117 CONECT 6 5 7 118 119 CONECT 7 6 8 9 10 CONECT 8 7 120 121 122 CONECT 9 7 123 CONECT 10 7 11 47 124 CONECT 11 10 12 CONECT 12 11 13 46 125 CONECT 13 12 14 126 127 CONECT 14 13 15 128 129 CONECT 15 14 16 44 130 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 131 CONECT 20 19 132 133 134 CONECT 21 19 22 31 135 CONECT 22 21 23 CONECT 23 22 24 30 136 CONECT 24 23 25 137 138 CONECT 25 24 26 139 140 CONECT 26 25 27 28 141 CONECT 27 26 142 CONECT 28 26 29 30 143 CONECT 29 28 144 145 146 CONECT 30 28 23 CONECT 31 21 32 36 CONECT 32 31 33 147 CONECT 33 32 34 148 CONECT 34 33 35 42 CONECT 35 34 36 37 CONECT 36 35 31 149 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 150 CONECT 40 39 41 42 CONECT 41 40 151 152 153 CONECT 42 40 43 34 CONECT 43 42 CONECT 44 15 45 46 154 CONECT 45 44 155 156 157 CONECT 46 44 12 CONECT 47 10 48 49 158 CONECT 48 47 159 160 161 CONECT 49 47 5 CONECT 50 3 51 52 162 CONECT 51 50 163 164 165 CONECT 52 50 53 54 166 CONECT 53 52 167 CONECT 54 52 55 56 168 CONECT 55 54 169 170 171 CONECT 56 54 57 58 172 CONECT 57 56 173 CONECT 58 56 59 60 174 CONECT 59 58 175 176 177 CONECT 60 58 61 108 178 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 179 CONECT 65 64 66 180 CONECT 66 65 67 181 182 CONECT 67 66 68 69 183 CONECT 68 67 184 CONECT 69 67 70 185 186 CONECT 70 69 71 72 187 CONECT 71 70 188 CONECT 72 70 73 189 190 CONECT 73 72 74 191 192 CONECT 74 73 75 193 194 CONECT 75 74 76 77 195 CONECT 76 75 196 CONECT 77 75 78 197 198 CONECT 78 77 79 199 200 CONECT 79 78 80 81 201 CONECT 80 79 202 203 204 CONECT 81 79 82 83 205 CONECT 82 81 206 CONECT 83 81 84 85 CONECT 84 83 CONECT 85 83 86 87 110 CONECT 86 85 207 CONECT 87 85 88 208 209 CONECT 88 87 89 90 210 CONECT 89 88 211 CONECT 90 88 91 212 213 CONECT 91 90 92 110 214 CONECT 92 91 93 215 216 CONECT 93 92 94 95 217 CONECT 94 93 218 CONECT 95 93 96 219 220 CONECT 96 95 97 98 221 CONECT 97 96 222 CONECT 98 96 99 223 224 CONECT 99 98 100 101 225 CONECT 100 99 226 CONECT 101 99 102 227 228 CONECT 102 101 103 229 230 CONECT 103 102 104 231 232 CONECT 104 103 105 106 233 CONECT 105 104 234 CONECT 106 104 107 235 CONECT 107 106 108 236 CONECT 108 107 109 60 237 CONECT 109 108 238 239 240 CONECT 110 91 85 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 2 CONECT 116 3 CONECT 117 5 CONECT 118 6 CONECT 119 6 CONECT 120 8 CONECT 121 8 CONECT 122 8 CONECT 123 9 CONECT 124 10 CONECT 125 12 CONECT 126 13 CONECT 127 13 CONECT 128 14 CONECT 129 14 CONECT 130 15 CONECT 131 19 CONECT 132 20 CONECT 133 20 CONECT 134 20 CONECT 135 21 CONECT 136 23 CONECT 137 24 CONECT 138 24 CONECT 139 25 CONECT 140 25 CONECT 141 26 CONECT 142 27 CONECT 143 28 CONECT 144 29 CONECT 145 29 CONECT 146 29 CONECT 147 32 CONECT 148 33 CONECT 149 36 CONECT 150 39 CONECT 151 41 CONECT 152 41 CONECT 153 41 CONECT 154 44 CONECT 155 45 CONECT 156 45 CONECT 157 45 CONECT 158 47 CONECT 159 48 CONECT 160 48 CONECT 161 48 CONECT 162 50 CONECT 163 51 CONECT 164 51 CONECT 165 51 CONECT 166 52 CONECT 167 53 CONECT 168 54 CONECT 169 55 CONECT 170 55 CONECT 171 55 CONECT 172 56 CONECT 173 57 CONECT 174 58 CONECT 175 59 CONECT 176 59 CONECT 177 59 CONECT 178 60 CONECT 179 64 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 67 CONECT 184 68 CONECT 185 69 CONECT 186 69 CONECT 187 70 CONECT 188 71 CONECT 189 72 CONECT 190 72 CONECT 191 73 CONECT 192 73 CONECT 193 74 CONECT 194 74 CONECT 195 75 CONECT 196 76 CONECT 197 77 CONECT 198 77 CONECT 199 78 CONECT 200 78 CONECT 201 79 CONECT 202 80 CONECT 203 80 CONECT 204 80 CONECT 205 81 CONECT 206 82 CONECT 207 86 CONECT 208 87 CONECT 209 87 CONECT 210 88 CONECT 211 89 CONECT 212 90 CONECT 213 90 CONECT 214 91 CONECT 215 92 CONECT 216 92 CONECT 217 93 CONECT 218 94 CONECT 219 95 CONECT 220 95 CONECT 221 96 CONECT 222 97 CONECT 223 98 CONECT 224 98 CONECT 225 99 CONECT 226 100 CONECT 227 101 CONECT 228 101 CONECT 229 102 CONECT 230 102 CONECT 231 103 CONECT 232 103 CONECT 233 104 CONECT 234 105 CONECT 235 106 CONECT 236 107 CONECT 237 108 CONECT 238 109 CONECT 239 109 CONECT 240 109 MASTER 0 0 0 0 0 0 0 0 240 0 492 0 END SMILES for NP0014980 (PM100118)[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C3=C([H])C([H])=C4C(=O)C(=C([H])C(=O)C4=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)[C@@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@@]1([H])C([H])([H])[H] INCHI for NP0014980 (PM100118)InChI=1S/C82H130O28/c1-13-66(105-71-41-81(12,100)79(51(11)104-71)109-70-32-30-67(50(10)103-70)106-80(99)48(8)77(108-69-31-29-64(91)49(9)102-69)52-25-28-62-63(34-52)65(92)33-44(4)72(62)94)45(5)74(96)46(6)75(97)47(7)76-43(3)24-27-54(84)18-15-20-57(87)36-58(88)37-59(89)38-61-39-60(90)40-82(101,110-61)78(98)73(95)42(2)23-26-53(83)17-14-19-55(85)35-56(86)21-16-22-68(93)107-76/h16,22,24-25,27-28,33-34,42-43,45-51,53-61,64,66-67,69-71,73-77,79,83-91,95-97,100-101H,13-15,17-21,23,26,29-32,35-41H2,1-12H3/b22-16-,27-24?/t42-,43-,45+,46-,47+,48-,49-,50-,51-,53-,54+,55-,56-,57+,58+,59+,60-,61+,64+,66-,67-,69+,70+,71+,73-,74+,75-,76+,77-,79+,81+,82+/m1/s1 3D Structure for NP0014980 (PM100118) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C82H130O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1563.9140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1562.87486 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,6S)-6-{[(2R,3S,4S,6R)-6-{[(3R,4R,5R,8S)-8-[(1S,3S,5S,7S,12Z,15S,18Z,21R,23R,27R,30R,31R,33S,35R)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3R)-3-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,6S)-6-{[(2R,3S,4S,6R)-6-{[(3R,4R,5R,8S)-8-[(1S,3S,5S,7S,12Z,15S,18Z,21R,23R,27R,30R,31R,33S,35R)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3R)-3-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(OC1CC(C)(O)C(OC2CCC(OC(=O)C(C)C(OC3CCC(O)C(C)O3)C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)\C=C/CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)\C=C/C1C)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H130O28/c1-13-66(105-71-41-81(12,100)79(51(11)104-71)109-70-32-30-67(50(10)103-70)106-80(99)48(8)77(108-69-31-29-64(91)49(9)102-69)52-25-28-62-63(34-52)65(92)33-44(4)72(62)94)45(5)74(96)46(6)75(97)47(7)76-43(3)24-27-54(84)18-15-20-57(87)36-58(88)37-59(89)38-61-39-60(90)40-82(101,110-61)78(98)73(95)42(2)23-26-53(83)17-14-19-55(85)35-56(86)21-16-22-68(93)107-76/h16,22,24-25,27-28,33-34,42-43,45-51,53-61,64,66-67,69-71,73-77,79,83-91,95-97,100-101H,13-15,17-21,23,26,29-32,35-41H2,1-12H3/b22-16-,27-24- | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OUULMRBNIROABQ-NDBUTJIBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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