Showing NP-Card for Scutebata A (NP0139173)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:42:28 UTC | |||||||||||||||
Updated at | 2022-06-29 19:42:28 UTC | |||||||||||||||
NP-MRD ID | NP0139173 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Scutebata A | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139173 (Scutebata A)Mrv1652306292221422D 46 50 0 0 1 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 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 -0.7145 -1.2375 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 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8163 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -2.3784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4788 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -3.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -3.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -2.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -2.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -4.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -3.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -3.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -3.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 -1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 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 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 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 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 2 7 1 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 6 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 15 20 1 0 0 0 0 16 21 1 0 0 0 0 13 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 10 26 1 1 0 0 0 10 27 1 6 0 0 0 9 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 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 31 36 1 0 0 0 0 8 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 7 46 1 1 0 0 0 M END 3D MOL for NP0139173 (Scutebata A)RDKit 3D 86 90 0 0 0 0 0 0 0 0999 V2000 -6.1242 -2.0933 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 -2.0866 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 -2.3799 1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -1.7440 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -1.6833 0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5826 -2.6692 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -4.0388 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -4.8379 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -4.5349 -2.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -6.0574 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 -7.0000 -1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -5.9619 0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -4.7518 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -0.2477 0.3766 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0463 0.4295 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 0.2728 -0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0667 0.9018 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 1.1261 -2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 1.2337 -3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 1.2841 -2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 1.3952 -3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 1.2339 -1.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9729 2.6666 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 0.7296 -0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7918 1.2835 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 0.4972 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -0.7434 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 1.0745 -1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 0.2459 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4389 0.7331 -2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 2.0771 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 2.9276 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 2.4271 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 0.9561 0.9106 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3340 1.0491 1.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 2.1103 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 3.0871 2.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 1.9974 3.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 0.8680 3.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 0.7133 4.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 1.7362 4.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 2.8649 4.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 3.0050 4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -0.1636 1.2794 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0443 0.0689 2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.3570 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1309 -3.0197 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9871 -2.0063 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1275 -1.2523 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -2.0051 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -2.6890 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -2.5069 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -4.8110 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -4.1954 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -4.9314 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -0.2030 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 0.3472 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 1.4480 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.5675 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.1716 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 1.8245 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 0.2975 -3.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 2.0306 -3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 1.2768 -4.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 0.4183 -3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 2.1859 -3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.7592 -4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 3.2931 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.1625 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 2.7895 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -0.3677 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 -0.8453 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 0.0768 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5966 2.5152 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 3.9757 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 3.1200 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 1.8906 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 0.0349 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 -0.1656 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 1.6819 5.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 3.6553 5.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.9151 4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 0.1305 3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 1.0832 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -0.6537 3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -1.5092 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 5 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 24 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 34 44 1 0 44 45 1 0 44 46 1 1 13 7 1 0 44 14 1 0 22 16 1 0 33 28 1 0 43 38 1 0 1 47 1 0 1 48 1 0 1 49 1 0 5 50 1 1 6 51 1 0 6 52 1 0 9 53 1 0 13 54 1 0 13 55 1 0 15 56 1 0 15 57 1 0 15 58 1 0 16 59 1 6 17 60 1 0 17 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 21 65 1 0 21 66 1 0 21 67 1 0 23 68 1 0 23 69 1 0 23 70 1 0 24 71 1 1 29 72 1 0 30 73 1 0 31 74 1 0 32 75 1 0 33 76 1 0 34 77 1 6 39 78 1 0 40 79 1 0 41 80 1 0 42 81 1 0 43 82 1 0 45 83 1 0 45 84 1 0 45 85 1 0 46 86 1 0 M END 3D SDF for NP0139173 (Scutebata A)Mrv1652306292221422D 46 50 0 0 1 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 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 -0.7145 -1.2375 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 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8163 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -2.3784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4788 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -3.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -3.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -2.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -2.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -4.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -3.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -3.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -3.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 -1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 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 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 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 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 2 7 1 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 6 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 15 20 1 0 0 0 0 16 21 1 0 0 0 0 13 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 10 26 1 1 0 0 0 10 27 1 6 0 0 0 9 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 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 31 36 1 0 0 0 0 8 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 7 46 1 1 0 0 0 M END > <DATABASE_ID> NP0139173 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)O[C@@H](CC1=C(O)C(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@]1(C)O > <INCHI_IDENTIFIER> InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1 > <INCHI_KEY> ZXHAGJNJHZQWGU-OZWIMJHESA-N > <FORMULA> C36H40O10 > <MOLECULAR_WEIGHT> 632.706 > <EXACT_MASS> 632.262147488 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 65.14661893990608 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl benzoate > <ALOGPS_LOGP> 4.67 > <JCHEM_LOGP> 5.489787725666665 > <ALOGPS_LOGS> -5.69 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.449315353756226 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.08948549890758 > <JCHEM_PKA_STRONGEST_BASIC> -3.133602301502264 > <JCHEM_POLAR_SURFACE_AREA> 145.66 > <JCHEM_REFRACTIVITY> 167.72869999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.30e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-1-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139173 (Scutebata A)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.390 -4.440 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.944 -4.440 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.760 -5.746 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.300 -5.692 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.248 -6.906 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.695 -6.379 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 7.971 -7.240 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 6.641 -4.840 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 5.161 -4.415 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 4.823 -8.386 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 0.405 -4.493 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.318 -5.853 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 0.498 -7.159 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.857 -5.907 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.817 -3.616 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 5.540 -2.364 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 5.335 -0.000 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 1.334 0.770 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 2 8 46 CONECT 8 7 9 37 CONECT 9 8 10 28 CONECT 10 9 11 26 27 CONECT 11 10 6 12 13 CONECT 12 11 CONECT 13 11 14 22 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 21 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 15 CONECT 21 16 CONECT 22 13 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 10 CONECT 27 10 CONECT 28 9 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 31 CONECT 37 8 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 45 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 40 CONECT 46 7 MASTER 0 0 0 0 0 0 0 0 46 0 100 0 END SMILES for NP0139173 (Scutebata A)CC(=O)O[C@@H](CC1=C(O)C(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@]1(C)O INCHI for NP0139173 (Scutebata A)InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1 3D Structure for NP0139173 (Scutebata A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C36H40O10 | |||||||||||||||
Average Mass | 632.7060 Da | |||||||||||||||
Monoisotopic Mass | 632.26215 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(=O)O[C@@H](CC1=C(O)C(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@]1(C)O | |||||||||||||||
InChI Identifier | InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1 | |||||||||||||||
InChI Key | ZXHAGJNJHZQWGU-OZWIMJHESA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |