Showing NP-Card for Ipomotaoside B (NP0086463)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 06:45:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 06:45:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0086463 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ipomotaoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ipomotaoside B is found in Ipomoea batatas . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0086463 (Ipomotaoside B)Mrv1652304292208452D 97102 0 0 1 0 999 V2000 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 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 1.4289 -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 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 C 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 2.1434 1.2375 0.0000 C 0 0 2 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 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 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 3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 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 5.0013 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 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 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 6 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 49 61 2 0 0 0 0 47 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 43 64 1 0 0 0 0 64 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 69 74 1 0 0 0 0 66 75 2 0 0 0 0 41 76 1 0 0 0 0 76 77 1 6 0 0 0 76 78 1 0 0 0 0 37 78 1 0 0 0 0 78 79 1 6 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 80 92 2 0 0 0 0 35 93 1 0 0 0 0 93 94 1 1 0 0 0 93 95 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 6 0 0 0 32 97 1 0 0 0 0 2 97 1 0 0 0 0 M END 3D MOL for NP0086463 (Ipomotaoside B)RDKit 3D 214219 0 0 0 0 0 0 0 0999 V2000 -5.2492 0.1913 -5.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -0.1906 -3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -1.6871 -3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0272 -2.1805 -3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0396 -3.6837 -3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3783 -4.0342 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0709 -3.3932 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 -3.7864 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 -3.2076 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 -1.7049 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4777 -1.1708 2.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 0.3174 2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 0.8728 2.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 1.1231 2.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 2.5293 2.5186 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7249 3.2388 3.5776 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6610 3.3654 4.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 4.5503 3.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 4.6707 2.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6769 3.7037 1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 4.0931 1.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3944 4.2123 2.3144 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6290 5.3379 3.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 4.4121 1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 3.2748 1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5293 2.3344 1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 1.4768 1.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7709 1.7728 2.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6440 2.8344 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.5974 2.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -0.1276 1.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4837 -1.0880 1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 -1.2204 2.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7014 -1.6080 1.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6806 -1.6733 2.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -2.9565 1.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7110 -3.2908 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1725 -3.9537 2.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2855 -4.9792 2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 -3.3036 3.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 -2.4174 3.3112 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6155 -1.9121 4.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -2.8786 5.3308 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0796 -2.4530 6.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 -1.1765 7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.8074 8.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 0.5039 8.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 1.5733 7.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.0795 4.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -4.5236 5.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 -5.2996 3.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -5.6932 3.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -4.7174 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 -5.0798 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 -4.6048 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -3.9361 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.4292 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 -1.6817 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -2.0300 -2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -0.6994 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -0.8084 1.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1928 0.0308 1.9125 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8857 -0.2887 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 2.7827 -0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6482 3.2738 -1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 2.5220 -2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 1.3075 -2.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 3.1934 -3.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 2.3396 -4.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 3.0840 -5.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 2.3141 -6.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 1.0090 -7.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 0.3540 -7.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -0.9491 -8.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 -1.5723 -9.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -2.8905 -9.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.7747 -10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -1.8791 -11.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 3.0453 0.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8531 3.4279 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 4.3144 0.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9041 4.9761 1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4100 5.9048 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7058 6.1707 -0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7058 6.5650 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1702 7.4579 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4381 8.1533 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3797 7.9321 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5782 8.6037 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9140 9.5592 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9814 9.7844 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7871 9.1024 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 2.8409 1.1155 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0478 2.5593 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 -0.2594 -6.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 1.2881 -5.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3327 -0.0730 -5.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 0.2768 -3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 0.2318 -3.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -1.8715 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 -2.2287 -4.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4591 -2.0058 -4.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6163 -1.6398 -2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 -4.1686 -4.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0554 -4.1017 -3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -3.8156 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5351 -5.1467 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9864 -2.2928 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1144 -3.7452 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -4.8942 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -3.4963 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9422 -3.6003 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -3.5419 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -1.2623 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 -1.3496 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -1.5258 3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5166 -1.5591 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5612 2.7890 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 2.6574 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 4.0984 4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 3.8163 5.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 2.3990 5.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 5.6983 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 5.1113 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 3.2808 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 6.2623 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 5.0012 4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 5.5470 3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 3.3408 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 1.6116 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 2.1026 3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 2.8642 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 3.8258 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 2.5457 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 0.6040 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -0.3145 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 -0.8601 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3537 -1.3813 3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -2.8578 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3367 -2.5035 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 -4.4561 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2508 -4.4585 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -5.6430 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 -5.5950 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 -2.9690 2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 -3.8146 5.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -3.2346 7.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 -2.3113 7.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 -0.3076 6.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -1.1429 6.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -0.5946 8.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -1.5375 9.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 0.8772 9.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 0.4007 8.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 1.5828 6.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 1.4074 7.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 2.5619 8.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -2.8397 3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -2.4579 5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -4.5497 5.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -5.0073 5.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -6.2207 3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -4.6974 3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -6.7053 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -5.7921 4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -3.7288 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -4.8171 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -6.2039 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -4.7127 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -5.4525 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -3.9291 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -4.3313 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -4.1589 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -2.1737 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -2.1789 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -1.8553 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -0.1268 3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -0.9866 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 1.6607 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 3.4212 -4.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 4.1563 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 2.0581 -3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 1.4479 -4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 4.0448 -5.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 3.4042 -6.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 2.9011 -7.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 2.0388 -5.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 1.1879 -7.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 0.2997 -6.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 1.0243 -8.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 0.1468 -7.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -1.6659 -7.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -0.7176 -9.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 -0.9076 -10.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 -1.8151 -8.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -3.6367 -9.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 -3.3063 -10.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -2.3831 -10.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -3.8035 -11.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -2.1767 -12.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 -2.0112 -12.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -0.8113 -11.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 2.1123 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 2.7967 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 4.5291 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3224 6.3132 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5336 7.6748 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1449 7.1937 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3419 8.4462 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8593 10.0811 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2199 10.5322 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0682 9.3161 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 2.1975 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 1.5907 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 61 60 1 0 60 58 1 0 58 59 2 0 58 57 1 0 57 56 1 0 56 55 1 0 55 54 1 0 54 53 1 0 53 52 1 0 52 51 1 0 51 50 1 0 50 49 1 0 49 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 43 42 1 0 42 41 1 0 41 40 1 0 40 38 1 0 38 39 1 0 38 36 1 0 36 37 1 0 36 34 1 0 34 35 1 0 34 33 1 0 33 32 1 0 32 31 1 0 31 30 1 0 30 28 1 0 28 29 1 0 28 27 1 0 27 26 1 0 26 25 1 0 25 24 1 0 24 22 1 0 22 23 1 0 22 21 1 0 21 20 1 0 20 19 1 0 19 18 1 0 18 16 1 0 16 17 1 0 16 15 1 0 15 14 1 0 14 12 1 0 12 13 2 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 15 93 1 0 93 94 1 0 93 81 1 0 81 82 1 0 82 83 1 0 83 84 2 0 83 85 1 0 85 86 2 0 86 87 1 0 87 88 2 0 88 89 1 0 89 90 2 0 90 91 1 0 91 92 2 0 21 79 1 0 79 80 1 0 79 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 27 62 1 0 62 63 1 0 31 61 1 0 64 25 1 0 62 61 1 0 33 41 1 0 81 19 1 0 92 87 1 0 61176 1 1 57174 1 0 57175 1 0 56172 1 0 56173 1 0 55170 1 0 55171 1 0 54168 1 0 54169 1 0 53166 1 0 53167 1 0 52164 1 0 52165 1 0 51162 1 0 51163 1 0 50160 1 0 50161 1 0 49158 1 0 49159 1 0 43146 1 1 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 48157 1 0 41145 1 6 38141 1 6 39142 1 0 39143 1 0 39144 1 0 36139 1 6 37140 1 0 34137 1 6 35138 1 0 33136 1 1 31135 1 6 28131 1 1 29132 1 0 29133 1 0 29134 1 0 27130 1 6 25129 1 6 22125 1 1 23126 1 0 23127 1 0 23128 1 0 21124 1 6 19123 1 6 16119 1 1 17120 1 0 17121 1 0 17122 1 0 15118 1 6 11116 1 0 11117 1 0 10114 1 0 10115 1 0 9112 1 0 9113 1 0 8110 1 0 8111 1 0 7108 1 0 7109 1 0 6106 1 0 6107 1 0 5104 1 0 5105 1 0 4102 1 0 4103 1 0 3100 1 0 3101 1 0 2 98 1 0 2 99 1 0 1 95 1 0 1 96 1 0 1 97 1 0 93213 1 6 94214 1 0 81205 1 6 85206 1 0 86207 1 0 88208 1 0 89209 1 0 90210 1 0 91211 1 0 92212 1 0 79203 1 1 80204 1 0 64179 1 6 68180 1 0 68181 1 0 69182 1 0 69183 1 0 70184 1 0 70185 1 0 71186 1 0 71187 1 0 72188 1 0 72189 1 0 73190 1 0 73191 1 0 74192 1 0 74193 1 0 75194 1 0 75195 1 0 76196 1 0 76197 1 0 77198 1 0 77199 1 0 78200 1 0 78201 1 0 78202 1 0 62177 1 1 63178 1 0 M END 3D SDF for NP0086463 (Ipomotaoside B)Mrv1652304292208452D 97102 0 0 1 0 999 V2000 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 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 1.4289 -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 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 C 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 2.1434 1.2375 0.0000 C 0 0 2 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 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 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 3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 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 5.0013 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 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 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 6 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 49 61 2 0 0 0 0 47 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 43 64 1 0 0 0 0 64 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 69 74 1 0 0 0 0 66 75 2 0 0 0 0 41 76 1 0 0 0 0 76 77 1 6 0 0 0 76 78 1 0 0 0 0 37 78 1 0 0 0 0 78 79 1 6 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 80 92 2 0 0 0 0 35 93 1 0 0 0 0 93 94 1 1 0 0 0 93 95 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 6 0 0 0 32 97 1 0 0 0 0 2 97 1 0 0 0 0 M END > <DATABASE_ID> NP0086463 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])OC1O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H]3OC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCC)[C@H]2O > <INCHI_IDENTIFIER> InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73?/m1/s1 > <INCHI_KEY> FSDJTONUQZBFFY-ISZMSZESSA-N > <FORMULA> C73H120O21 > <MOLECULAR_WEIGHT> 1333.742 > <EXACT_MASS> 1332.832210884 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 214 > <JCHEM_AVERAGE_POLARIZABILITY> 152.83618139000274 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-{[(1R,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}oxan-3-yl dodecanoate > <ALOGPS_LOGP> 6.76 > <JCHEM_LOGP> 15.958081862000004 > <ALOGPS_LOGS> -5.96 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.707725143169394 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.280426100621112 > <JCHEM_PKA_STRONGEST_BASIC> -3.612479405917793 > <JCHEM_POLAR_SURFACE_AREA> 280.19 > <JCHEM_REFRACTIVITY> 348.68179999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.46e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-{[(1R,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}oxan-3-yl dodecanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0086463 (Ipomotaoside B)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.667 -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 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 8.470 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 5.335 3.080 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 29 H UNK 0 6.668 0.770 0.000 0.00 0.00 H+0 HETATM 30 O UNK 0 8.002 0.000 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 14.670 -10.010 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 16.004 -9.240 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 18.672 -9.240 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 18.672 -12.320 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 21.339 -18.480 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 22.673 -19.250 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 22.673 -20.790 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 24.006 -21.560 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 24.006 -23.100 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 25.340 -23.870 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 25.340 -25.410 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.674 -26.180 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 17.338 -14.630 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 16.004 -13.860 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 14.670 -11.550 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 13.337 -12.320 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 14.670 -14.630 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 17.338 -16.170 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 18.672 -18.480 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 12.003 -14.630 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 16.004 -7.700 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 20.005 -5.390 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 21.339 -4.620 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 22.673 -5.390 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 24.006 -4.620 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 25.340 -5.390 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 28.007 -5.390 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 29.341 -4.620 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 30.675 -5.390 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 32.008 -4.620 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 17.338 -6.930 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 10.669 0.000 0.000 0.00 0.00 O+0 HETATM 96 H UNK 0 8.002 -1.540 0.000 0.00 0.00 H+0 HETATM 97 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 97 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 CONECT 18 12 19 CONECT 19 18 20 21 28 CONECT 20 19 CONECT 21 19 22 29 30 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 19 CONECT 29 21 CONECT 30 21 31 CONECT 31 30 32 95 CONECT 32 31 33 96 97 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 93 CONECT 36 35 37 CONECT 37 36 38 78 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 76 CONECT 42 41 43 CONECT 43 42 44 64 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 62 CONECT 48 47 49 CONECT 49 48 50 61 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 CONECT 61 49 CONECT 62 47 63 64 CONECT 63 62 CONECT 64 62 43 65 CONECT 65 64 66 CONECT 66 65 67 75 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 74 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 69 CONECT 75 66 CONECT 76 41 77 78 CONECT 77 76 CONECT 78 76 37 79 CONECT 79 78 80 CONECT 80 79 81 92 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 CONECT 92 80 CONECT 93 35 94 95 CONECT 94 93 CONECT 95 93 31 CONECT 96 32 CONECT 97 32 2 MASTER 0 0 0 0 0 0 0 0 97 0 204 0 END SMILES for NP0086463 (Ipomotaoside B)[H][C@]12OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])OC1O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H]3OC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCC)[C@H]2O INCHI for NP0086463 (Ipomotaoside B)InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73?/m1/s1 3D Structure for NP0086463 (Ipomotaoside B) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C73H120O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1333.7420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1332.83221 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-{[(1R,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}oxan-3-yl dodecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-{[(1R,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}oxan-3-yl dodecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]12OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])OC1O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H]3OC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCC)[C@H]2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FSDJTONUQZBFFY-ISZMSZESSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |