Showing NP-Card for Rossicaside I (NP0044080)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-11-12 23:49:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-11-26 17:45:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0044080 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Rossicaside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | It was first documented in 2013 (PMID: 23313269). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0044080 (Rossicaside I)Mrv1652311132100492D 55 59 0 0 1 0 999 V2000 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 2 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 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 1 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 2 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 2 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 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 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 1.4289 0.8250 0.0000 C 0 0 2 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 -0.0000 0.0000 C 0 0 1 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 0.0000 -2.4750 0.0000 C 0 0 2 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 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 8 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 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 26 32 1 0 0 0 0 21 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 6 0 0 0 35 1 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 1 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 1 0 0 0 40 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 35 55 1 0 0 0 0 M END 3D MOL for NP0044080 (Rossicaside I)RDKit 3D 101105 0 0 0 0 0 0 0 0999 V2000 2.9573 -3.2161 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -1.7031 -0.4088 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7471 -1.3222 -1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 0.0477 -1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5678 0.4297 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 1.0124 -0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7810 0.1236 -0.6718 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3452 -1.1221 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 0.6788 -1.6508 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1868 0.3424 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 -0.9239 -1.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 -1.9184 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -1.7473 0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -3.2545 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -4.2115 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 -5.5382 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2453 -5.9344 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7951 -7.2102 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5333 -8.1066 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0537 -9.3986 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 -7.7070 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4738 -8.6165 2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 -6.4445 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 2.0030 -1.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 2.8934 -1.2696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6811 3.9314 -0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 5.1151 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 6.2811 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 6.1953 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 7.3085 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 7.1004 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 8.1418 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 9.4327 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8889 10.4949 2.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 9.6597 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 8.6055 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 2.3291 -0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0604 3.2293 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 0.8330 -0.8655 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6068 2.1469 -1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.1590 -1.7207 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2763 -0.1008 -2.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 -1.1727 -1.0061 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0358 -0.8647 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 -1.4454 -0.1325 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5880 -2.1787 0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 -2.9786 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9313 -3.7880 2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -4.5728 2.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 -2.0988 0.5031 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4140 -2.4003 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5452 -0.6276 0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4307 -0.2019 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -0.3064 -0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5785 -0.0194 -1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -3.6958 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -3.4696 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -3.6190 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -1.4372 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 0.3115 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 1.0802 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 0.1841 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -1.5731 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.1446 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.0245 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 0.8157 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 -3.4291 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 -3.9487 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 -5.2499 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4222 -7.5401 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6436 -9.7385 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -8.3422 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 -6.1206 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 3.3975 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 5.3266 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 5.0991 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 7.2466 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 5.1913 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 6.0942 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0615 7.9642 3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 10.7790 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 10.6495 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 8.8563 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 2.1752 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 3.3735 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 0.7895 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 2.7458 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 0.7738 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -0.9558 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -1.8438 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -2.0538 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -3.7028 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0816 -3.1380 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 -4.4429 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -5.5436 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 -2.2770 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6873 -1.5562 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3878 -0.0493 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5699 0.7961 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 0.6147 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9119 0.9298 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 23 2 0 23 21 1 0 21 22 1 0 21 19 2 0 19 20 1 0 19 18 1 0 18 17 2 0 12 13 2 0 9 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 25 37 1 0 37 38 1 0 5 4 1 0 4 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 43 2 1 0 2 1 1 0 2 3 1 0 37 6 1 0 17 16 1 0 36 30 1 0 3 4 1 0 54 45 1 0 6 61 1 6 7 62 1 1 8 63 1 0 9 64 1 6 10 65 1 0 10 66 1 0 14 67 1 0 15 68 1 0 23 73 1 0 22 72 1 0 20 71 1 0 18 70 1 0 17 69 1 0 25 74 1 6 27 75 1 0 27 76 1 0 28 77 1 0 29 78 1 0 31 79 1 0 32 80 1 0 34 81 1 0 35 82 1 0 36 83 1 0 37 84 1 1 38 85 1 0 4 60 1 6 39 86 1 1 40 87 1 0 41 88 1 6 42 89 1 0 43 90 1 6 45 91 1 6 47 92 1 6 48 93 1 0 48 94 1 0 49 95 1 0 50 96 1 1 51 97 1 0 52 98 1 6 53 99 1 0 54100 1 1 55101 1 0 2 59 1 1 1 56 1 0 1 57 1 0 1 58 1 0 M END 3D SDF for NP0044080 (Rossicaside I)Mrv1652311132100492D 55 59 0 0 1 0 999 V2000 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 2 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 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 1 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 2 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 2 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 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 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 1.4289 0.8250 0.0000 C 0 0 2 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 -0.0000 0.0000 C 0 0 1 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 0.0000 -2.4750 0.0000 C 0 0 2 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 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 8 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 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 26 32 1 0 0 0 0 21 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 6 0 0 0 35 1 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 1 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 1 0 0 0 40 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 35 55 1 0 0 0 0 M END > <DATABASE_ID> NP0044080 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)O[C@@H](OC\C=C\C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C36H46O19/c1-16-32(54-36-29(46)27(44)25(42)22(14-37)52-36)28(45)30(47)35(51-16)55-33-26(43)23(15-50-24(41)11-7-18-6-10-20(39)21(40)13-18)53-34(31(33)48)49-12-2-3-17-4-8-19(38)9-5-17/h2-11,13,16,22-23,25-40,42-48H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-/m0/s1 > <INCHI_KEY> HJSXQEYAFJOVFL-BCXUPORHSA-N > <FORMULA> C36H46O19 > <MOLECULAR_WEIGHT> 782.745 > <EXACT_MASS> 782.263329261 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 79.56050539198654 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 0.28 > <JCHEM_LOGP> -0.3265904953333328 > <ALOGPS_LOGS> -2.66 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.683022924349952 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.03186782132532 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786216157919807 > <JCHEM_POLAR_SURFACE_AREA> 304.21 > <JCHEM_REFRACTIVITY> 184.39910000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.70e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0044080 (Rossicaside I)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 -4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.334 -20.790 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.000 -18.480 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.336 -16.170 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -13.337 -16.940 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 0.000 -0.000 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+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 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 CONECT 1 2 35 CONECT 2 1 3 33 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 20 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 19 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 18 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 11 CONECT 19 8 CONECT 20 5 21 CONECT 21 20 22 33 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 32 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 26 CONECT 33 21 2 34 CONECT 34 33 CONECT 35 1 36 55 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 53 CONECT 41 40 42 CONECT 42 41 43 51 CONECT 43 42 44 CONECT 44 43 45 47 CONECT 45 44 46 CONECT 46 45 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 42 52 CONECT 52 51 CONECT 53 40 54 55 CONECT 54 53 CONECT 55 53 35 MASTER 0 0 0 0 0 0 0 0 55 0 118 0 END SMILES for NP0044080 (Rossicaside I)C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)O[C@@H](OC\C=C\C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0044080 (Rossicaside I)InChI=1S/C36H46O19/c1-16-32(54-36-29(46)27(44)25(42)22(14-37)52-36)28(45)30(47)35(51-16)55-33-26(43)23(15-50-24(41)11-7-18-6-10-20(39)21(40)13-18)53-34(31(33)48)49-12-2-3-17-4-8-19(38)9-5-17/h2-11,13,16,22-23,25-40,42-48H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-/m0/s1 3D Structure for NP0044080 (Rossicaside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H46O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 782.7450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 782.26333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)O[C@@H](OC\C=C\C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H46O19/c1-16-32(54-36-29(46)27(44)25(42)22(14-37)52-36)28(45)30(47)35(51-16)55-33-26(43)23(15-50-24(41)11-7-18-6-10-20(39)21(40)13-18)53-34(31(33)48)49-12-2-3-17-4-8-19(38)9-5-17/h2-11,13,16,22-23,25-40,42-48H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HJSXQEYAFJOVFL-BCXUPORHSA-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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