Showing NP-Card for Arenariumoside V (NP0044095)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-11-12 23:49:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-11-26 17:45:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0044095 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Arenariumoside V | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | It was first documented in 2015 (PMID: 25921859). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0044095 (Arenariumoside V)Mrv1652311132100492D 62 68 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2978 -4.2959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1228 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -5.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -4.2959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6939 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -3.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 20 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 14 32 1 0 0 0 0 32 33 1 0 0 0 0 13 34 2 0 0 0 0 12 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 1 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 39 42 1 0 0 0 0 2 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 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 49 54 1 0 0 0 0 48 55 1 0 0 0 0 55 56 1 0 0 0 0 44 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 43 61 1 0 0 0 0 61 62 1 0 0 0 0 M END 3D MOL for NP0044095 (Arenariumoside V)RDKit 3D 106112 0 0 0 0 0 0 0 0999 V2000 -2.0861 0.1144 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 1.0710 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 2.2868 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 3.4115 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 3.4146 -1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 4.5288 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 4.5779 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 5.6850 -0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 3.4402 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 2.3124 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 1.1657 0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 1.0719 1.4392 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2163 0.5817 0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4698 0.6858 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6067 0.7128 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7863 0.8139 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 -0.3834 2.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8770 -0.1067 2.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 -0.3953 3.0545 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9453 0.2500 4.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 0.1046 2.5832 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4223 -0.9848 2.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 0.6926 -0.7076 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1675 -0.7196 -0.3506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6732 -1.0317 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -2.3890 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.8054 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -1.9164 3.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -2.3482 4.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -0.5963 3.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -0.1864 2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -0.6349 -1.5589 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2540 -1.9390 -2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -2.2518 -3.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -2.8248 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -4.0911 -2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -4.5536 -3.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -4.9546 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -4.6096 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 -5.5203 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 -3.3654 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -2.4970 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -1.2714 -0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 -0.6947 0.2661 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7795 -0.8215 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -0.4971 0.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2049 -1.8280 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 -1.5946 2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 0.2064 1.9933 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6832 -0.6972 2.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 1.2281 1.6581 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6088 2.4784 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 0.7477 0.5519 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3678 1.5280 -0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.2179 -2.1145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2839 1.0421 -3.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 1.7387 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 2.5284 -4.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 2.6230 -5.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 3.4173 -6.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 1.9490 -5.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 1.1756 -4.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 4.2523 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 5.3875 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 5.8211 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 3.4539 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 2.0297 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 1.6637 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7245 -0.2165 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6073 1.6261 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8025 1.6606 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7767 -1.3962 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0091 -0.7417 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4295 -1.4807 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -0.2157 5.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 0.6423 3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -1.2105 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 1.3584 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -1.4466 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -3.1418 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -3.8616 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -3.3225 4.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 0.1226 4.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 0.8650 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 0.0242 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -4.2336 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 -5.9382 -2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -6.4295 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -3.1488 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -1.2957 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 0.0186 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 -2.2937 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 -2.4498 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 -2.1313 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 0.7690 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 -0.2566 3.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 1.4110 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 2.5506 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 0.9180 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 0.9357 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.5150 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 1.7104 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 3.0803 -4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 3.4997 -7.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 1.9911 -6.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 0.6419 -4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 23 1 0 23 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 61 1 0 61 62 2 0 59 60 1 0 55 32 1 0 32 33 1 0 33 35 1 0 35 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 49 1 0 49 51 1 0 51 53 1 0 53 54 1 0 51 52 1 0 49 50 1 0 46 47 1 0 47 48 1 0 42 41 2 0 41 39 1 0 39 40 1 0 39 38 2 0 38 36 1 0 36 37 1 0 33 34 2 0 32 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 30 1 0 30 31 2 0 28 29 1 0 2 3 1 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 17 1 0 17 19 1 0 19 21 1 0 21 22 1 0 19 20 1 0 17 18 1 0 14 15 1 0 15 16 1 0 10 9 2 0 9 7 1 0 7 8 1 0 7 6 2 0 6 4 1 0 4 5 1 0 24 23 1 0 62 56 1 0 36 35 2 0 53 44 1 0 31 25 1 0 4 3 2 0 21 12 1 0 23 78 1 1 55101 1 6 57102 1 0 58103 1 0 61105 1 0 62106 1 0 60104 1 0 32 85 1 1 44 90 1 1 46 91 1 6 49 95 1 1 51 97 1 1 53 99 1 1 54100 1 0 52 98 1 0 50 96 1 0 47 92 1 0 47 93 1 0 48 94 1 0 41 89 1 0 40 88 1 0 38 87 1 0 37 86 1 0 24 79 1 6 26 80 1 0 27 81 1 0 30 83 1 0 31 84 1 0 29 82 1 0 12 67 1 1 14 68 1 1 17 72 1 6 19 74 1 1 21 76 1 1 22 77 1 0 20 75 1 0 18 73 1 0 15 69 1 0 15 70 1 0 16 71 1 0 9 66 1 0 8 65 1 0 6 64 1 0 5 63 1 0 M END 3D SDF for NP0044095 (Arenariumoside V)Mrv1652311132100492D 62 68 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2978 -4.2959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1228 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -5.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -4.2959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6939 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -3.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 20 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 14 32 1 0 0 0 0 32 33 1 0 0 0 0 13 34 2 0 0 0 0 12 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 1 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 39 42 1 0 0 0 0 2 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 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 49 54 1 0 0 0 0 48 55 1 0 0 0 0 55 56 1 0 0 0 0 44 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 43 61 1 0 0 0 0 61 62 1 0 0 0 0 M END > <DATABASE_ID> NP0044095 > <DATABASE_NAME> NP-MRD > <SMILES> OCC1OC(OC2=C(C(=O)[C@H]3[C@@H]([C@H]([C@@H]3C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C42H44O20/c43-13-25-33(51)37(55)39(57)41(61-25)59-23-11-19(47)9-21(49)29(23)35(53)31-27(15-1-5-17(45)6-2-15)32(28(31)16-3-7-18(46)8-4-16)36(54)30-22(50)10-20(48)12-24(30)60-42-40(58)38(56)34(52)26(14-44)62-42/h1-12,25-28,31-34,37-52,55-58H,13-14H2/t25?,26?,27-,28+,31-,32+,33?,34?,37?,38?,39?,40?,41?,42? > <INCHI_KEY> ZZFIFKFFYSKJHB-JCHSHXALSA-N > <FORMULA> C42H44O20 > <MOLECULAR_WEIGHT> 868.794 > <EXACT_MASS> 868.242593817 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 84.24677474361431 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{3,5-dihydroxy-2-[(1r,2r,3r,4r)-3-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 1.90 > <JCHEM_LOGP> 0.9092291626666656 > <ALOGPS_LOGS> -2.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.129174967025753 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.554383615156198 > <JCHEM_PKA_STRONGEST_BASIC> -3.954077397745947 > <JCHEM_POLAR_SURFACE_AREA> 354.28000000000003 > <JCHEM_REFRACTIVITY> 207.94119999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.27e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-{3,5-dihydroxy-2-[(1r,2r,3r,4r)-3-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0044095 (Arenariumoside V)HEADER PROTEIN 13-NOV-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-NOV-21 0 HETATM 1 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.423 -8.019 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.963 -8.019 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.733 -6.685 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.273 -6.685 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.043 -8.019 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.273 -9.353 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.733 -9.353 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 8.583 -8.019 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 1.334 -9.108 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.334 -10.648 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 -11.418 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 -12.958 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.334 -13.728 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 1.334 -15.268 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 2.667 -16.038 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 2.667 -17.578 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.334 -18.348 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.000 -17.578 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.000 -16.038 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.334 -15.268 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.334 -18.348 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 1.334 -19.888 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 4.001 -18.348 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 4.001 -19.888 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 4.001 -13.728 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.335 -12.958 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.668 -13.728 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.335 -11.418 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.001 -10.648 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 5.247 -9.743 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 0.000 -11.418 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 0.245 -8.019 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.295 -8.019 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.065 -9.353 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.605 -9.353 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.375 -8.019 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.605 -6.685 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.065 -6.685 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.915 -8.019 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.000 0.000 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.000 1.540 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.334 3.850 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.580 -6.295 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 43 CONECT 3 2 4 35 CONECT 4 3 5 12 CONECT 5 4 6 10 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 5 CONECT 11 8 CONECT 12 4 13 35 CONECT 13 12 14 34 CONECT 14 13 15 32 CONECT 15 14 16 28 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 26 CONECT 20 19 21 25 CONECT 21 20 22 24 CONECT 22 21 17 23 CONECT 23 22 CONECT 24 21 CONECT 25 20 CONECT 26 19 27 CONECT 27 26 CONECT 28 15 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 14 33 CONECT 33 32 CONECT 34 13 CONECT 35 12 3 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 41 CONECT 41 40 36 CONECT 42 39 CONECT 43 2 44 61 CONECT 44 43 45 57 CONECT 45 44 46 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 55 CONECT 49 48 50 54 CONECT 50 49 51 53 CONECT 51 50 46 52 CONECT 52 51 CONECT 53 50 CONECT 54 49 CONECT 55 48 56 CONECT 56 55 CONECT 57 44 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 43 62 CONECT 62 61 MASTER 0 0 0 0 0 0 0 0 62 0 136 0 END SMILES for NP0044095 (Arenariumoside V)OCC1OC(OC2=C(C(=O)[C@H]3[C@@H]([C@H]([C@@H]3C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2)C(O)C(O)C1O INCHI for NP0044095 (Arenariumoside V)InChI=1S/C42H44O20/c43-13-25-33(51)37(55)39(57)41(61-25)59-23-11-19(47)9-21(49)29(23)35(53)31-27(15-1-5-17(45)6-2-15)32(28(31)16-3-7-18(46)8-4-16)36(54)30-22(50)10-20(48)12-24(30)60-42-40(58)38(56)34(52)26(14-44)62-42/h1-12,25-28,31-34,37-52,55-58H,13-14H2/t25?,26?,27-,28+,31-,32+,33?,34?,37?,38?,39?,40?,41?,42? 3D Structure for NP0044095 (Arenariumoside V) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H44O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 868.7940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 868.24259 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{3,5-dihydroxy-2-[(1r,2r,3r,4r)-3-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-{3,5-dihydroxy-2-[(1r,2r,3r,4r)-3-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OCC1OC(OC2=C(C(=O)[C@H]3[C@@H]([C@H]([C@@H]3C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)C3=CC=C(O)C=C3)C(O)=CC(O)=C2)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H44O20/c43-13-25-33(51)37(55)39(57)41(61-25)59-23-11-19(47)9-21(49)29(23)35(53)31-27(15-1-5-17(45)6-2-15)32(28(31)16-3-7-18(46)8-4-16)36(54)30-22(50)10-20(48)12-24(30)60-42-40(58)38(56)34(52)26(14-44)62-42/h1-12,25-28,31-34,37-52,55-58H,13-14H2/t25?,26?,27-,28+,31-,32+,33?,34?,37?,38?,39?,40?,41?,42? | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZZFIFKFFYSKJHB-JCHSHXALSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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