Showing NP-Card for Arenariumoside VII (NP0044097)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-11-12 23:49:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-11-26 17:45:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0044097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Arenariumoside VII | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | It was first documented in 2015 (PMID: 25921859). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0044097 (Arenariumoside VII)Mrv1652311132100492D 62 68 0 0 1 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 2 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 -5.0103 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 3.7728 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -3.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -5.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -5.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 -2.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -5.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -6.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -7.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -6.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -5.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -5.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -3.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8792 0.0000 C 0 0 1 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1167 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 0.1311 -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 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 2 0 0 0 0 4 27 1 0 0 0 0 27 28 1 1 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 27 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 NP0044097 (Arenariumoside VII)RDKit 3D 106112 0 0 0 0 0 0 0 0999 V2000 -0.7135 0.3580 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.2588 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 1.0270 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 1.9342 -2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 3.1785 -2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 1.6371 -3.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 0.3962 -2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0104 -0.0146 -3.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -0.5802 -2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -0.2413 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -1.1039 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -2.4292 -0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1412 -2.6164 -0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -3.8285 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4254 -4.4848 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -5.7539 -0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.8466 0.6883 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2922 -5.8275 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -4.3738 1.0924 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0746 -5.1005 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -2.9109 0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6348 -2.6122 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 2.5413 -0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9123 2.4939 -0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5631 1.1596 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 0.7166 0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.3234 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 0.6599 -2.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.8814 -3.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -0.2100 -3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -1.4268 -3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -2.3238 -4.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -1.7678 -2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -0.9349 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -1.2620 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -2.4344 0.6889 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2853 -3.1105 1.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -4.3582 1.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2471 -4.6310 3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -5.8625 3.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -4.6477 1.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5391 -5.6301 2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 -3.4663 1.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1630 -3.6224 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -2.1608 1.5982 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8792 -1.6374 2.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 3.0541 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1938 4.1633 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 5.0682 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 6.1075 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 6.2730 2.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 7.3150 3.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 5.3949 3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 4.3605 2.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 3.4458 0.2473 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0742 4.8533 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 5.5638 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 6.9029 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 7.6162 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 8.9686 -0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 6.9268 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 5.5729 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 3.9784 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 2.3559 -3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8583 0.1670 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 -1.5575 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 -3.0583 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 -3.7248 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -4.7001 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3455 -3.9144 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5714 -6.1044 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -5.4702 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -6.5900 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -4.5562 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -5.4488 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -2.4119 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -2.2577 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 3.1335 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 3.1533 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.1380 -4.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 0.1099 -4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -2.3326 -4.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -2.7677 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 -3.1346 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -5.0957 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -4.6159 3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -3.8555 3.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 -6.5906 3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -5.1380 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -6.4943 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -3.4972 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -2.8534 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -1.4095 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -1.3085 3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 2.2459 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 4.9604 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 6.8128 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 7.9975 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 5.5228 4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 3.6736 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 2.9769 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 5.0582 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 7.4974 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 9.6825 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 7.4203 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 5.0614 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 23 1 0 23 24 1 0 24 25 1 0 25 27 1 0 27 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 41 1 0 41 43 1 0 43 45 1 0 45 46 1 0 43 44 1 0 41 42 1 0 38 39 1 0 39 40 1 0 34 33 2 0 33 31 1 0 31 32 1 0 31 30 2 0 30 28 1 0 28 29 1 0 25 26 2 0 24 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 53 1 0 53 54 2 0 51 52 1 0 47 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 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 55 23 1 0 28 27 2 0 45 36 1 0 54 48 1 0 62 56 1 0 4 3 2 0 21 12 1 0 23 78 1 6 24 79 1 6 36 84 1 6 38 85 1 6 41 89 1 6 43 91 1 1 45 93 1 6 46 94 1 0 44 92 1 0 42 90 1 0 39 86 1 0 39 87 1 0 40 88 1 0 33 83 1 0 32 82 1 0 30 81 1 0 29 80 1 0 47 95 1 1 49 96 1 0 50 97 1 0 53 99 1 0 54100 1 0 52 98 1 0 55101 1 1 57102 1 0 58103 1 0 61105 1 0 62106 1 0 60104 1 0 12 67 1 6 14 68 1 1 17 72 1 1 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 NP0044097 (Arenariumoside VII)Mrv1652311132100492D 62 68 0 0 1 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 2 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 -5.0103 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 3.7728 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -3.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -5.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -5.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 -4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 -2.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -5.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -6.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -7.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -6.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -5.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -5.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -3.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8792 0.0000 C 0 0 1 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1167 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 0.1311 -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 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 2 0 0 0 0 4 27 1 0 0 0 0 27 28 1 1 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 27 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> NP0044097 > <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)C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)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)28(16-3-7-18(46)8-4-16)32(31)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> NQIQWRHDDMFNBK-KAERXZMUSA-N > <FORMULA> C42H44O20 > <MOLECULAR_WEIGHT> 868.794 > <EXACT_MASS> 868.242593817 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 84.02908972064212 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{2-[(1R,2S,3R,4S)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 1.94 > <JCHEM_LOGP> 0.9092291626666656 > <ALOGPS_LOGS> -2.95 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.128778532188782 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.553967198688312 > <JCHEM_PKA_STRONGEST_BASIC> -3.954077397745995 > <JCHEM_POLAR_SURFACE_AREA> 354.28000000000003 > <JCHEM_REFRACTIVITY> 207.94119999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.84e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-{2-[(1R,2S,3R,4S)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0044097 (Arenariumoside VII)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 -9.353 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.273 -9.353 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 7.043 -8.019 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 8.583 -8.019 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 9.353 -6.685 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 10.893 -6.685 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.663 -8.019 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.893 -9.353 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.353 -9.353 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 8.583 -10.686 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 11.663 -10.686 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 13.203 -8.019 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 11.663 -5.352 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 13.203 -5.352 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 7.043 -10.686 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.273 -12.020 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 7.043 -13.354 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 4.733 -12.020 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.963 -10.686 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 2.423 -10.686 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 4.733 -6.685 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 1.334 -9.108 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -10.648 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.667 -11.418 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.667 -12.958 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.334 -13.728 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 -12.958 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 -11.418 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 1.334 -15.268 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 27 CONECT 5 4 6 26 CONECT 6 5 7 24 CONECT 7 6 8 20 CONECT 8 7 9 CONECT 9 8 10 14 CONECT 10 9 11 CONECT 11 10 12 18 CONECT 12 11 13 17 CONECT 13 12 14 16 CONECT 14 13 9 15 CONECT 15 14 CONECT 16 13 CONECT 17 12 CONECT 18 11 19 CONECT 19 18 CONECT 20 7 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 6 25 CONECT 25 24 CONECT 26 5 CONECT 27 4 28 35 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 34 CONECT 32 31 33 CONECT 33 32 28 CONECT 34 31 CONECT 35 27 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 NP0044097 (Arenariumoside VII)OCC1OC(OC2=C(C(=O)[C@H]3[C@H]([C@@H]([C@@H]3C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)C(O)=CC(O)=C2)C(O)C(O)C1O INCHI for NP0044097 (Arenariumoside VII)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)28(16-3-7-18(46)8-4-16)32(31)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 NP0044097 (Arenariumoside VII) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H44O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 868.7940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 868.24259 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{2-[(1R,2S,3R,4S)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-{2-[(1R,2S,3R,4S)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-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)C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)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)28(16-3-7-18(46)8-4-16)32(31)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 | NQIQWRHDDMFNBK-KAERXZMUSA-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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