Showing NP-Card for NK154183B (NP0023387)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:28:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | NK154183B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | NK154183B is found in Streptomyces sp. It was first documented in 1996 (PMID: 9031676). Based on a literature review very few articles have been published on (8'Z,22'Z)-17'-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3',15',16',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]Triacontane]-8',22'-dien-24'-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023387 (NK154183B)Mrv1652307042108183D 149153 0 0 0 0 999 V2000 10.5561 -1.4519 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7636 -0.5214 0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2901 -0.4930 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6407 0.3782 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -1.8954 1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3331 -2.0552 1.4624 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9978 -3.5252 1.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0362 -3.9221 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6377 -2.8039 -1.0088 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8406 -1.7338 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4869 -2.3750 0.0407 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5829 -2.0744 -1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5176 -2.9695 -1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -4.1976 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -5.3154 -1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -4.3194 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -3.5295 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -3.1157 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4561 -3.9681 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -3.3549 1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -1.6374 0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7278 -0.9164 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -1.2883 0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8594 -0.8040 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.3864 1.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7475 -1.1551 2.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 0.6017 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4751 0.2584 1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -0.3123 0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5992 0.5845 0.3386 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9047 -0.0891 0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5924 -1.4944 -0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7199 -2.2017 -0.9333 N 0 0 2 0 0 0 0 0 0 0 0 0 -10.7885 -2.4108 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3336 -3.3769 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 -2.1658 0.6556 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5147 -2.2136 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6071 -1.5911 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 1.9819 0.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4902 1.9820 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 3.0607 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5619 2.6462 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 3.2363 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 4.3926 0.2348 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3760 4.6592 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9075 4.7805 -1.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8607 3.7991 -1.8236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4158 3.8394 -1.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4860 4.6610 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 4.4053 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 3.4484 -0.3044 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0059 4.1345 0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2402 3.2904 0.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4807 4.0810 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 2.8352 2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 2.1696 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 2.5412 -0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9247 3.3527 -1.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.3777 -1.6686 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5435 0.1209 -0.8416 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6398 -0.6940 -1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -0.6267 -1.0696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5908 -0.2263 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.2266 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6296 -1.2605 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -1.2469 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3873 -2.5259 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2213 0.4870 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8846 -0.8506 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -0.1718 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 -0.0475 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 -2.4796 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -2.3690 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -1.8187 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -3.8133 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -4.0670 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -4.8324 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0794 -4.2425 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -3.2569 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -2.3959 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -2.0346 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -3.4988 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -2.1920 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -5.0738 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -3.1791 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -4.0801 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -3.5684 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -4.9982 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 -4.2022 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -1.3842 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -1.2373 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -2.2366 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.4136 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 0.2410 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -1.0579 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 0.1397 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.6053 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 0.3639 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9251 -0.3031 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4413 1.3385 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7119 1.2104 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5753 0.0013 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4320 0.3942 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8753 -1.3874 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6644 -2.7914 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1224 -1.4540 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6083 -3.2011 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5530 -3.2815 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8879 -4.2482 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2580 -3.6163 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6346 -3.2441 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4152 -1.6114 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7749 -3.2648 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8261 -1.8713 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 2.1796 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 1.7064 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 1.8624 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 2.3620 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 3.5593 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 3.2872 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 5.0874 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 4.7789 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 4.0523 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 5.6968 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 5.8000 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 4.6672 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 3.8811 -2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.7769 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 4.0706 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.7839 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 5.4575 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 4.9346 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 2.9062 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 5.1631 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 4.1800 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 5.1527 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 3.7843 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7285 4.0823 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 2.4810 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 3.6888 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 2.0387 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 3.2600 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 1.1975 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 1.6834 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 0.3883 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -0.3509 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.0398 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.6050 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -1.1055 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 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 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 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 0 0 0 0 33 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 1 0 0 0 41 44 1 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 2 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 6 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 10 64 1 1 0 0 0 64 6 1 0 0 0 0 61 10 1 0 0 0 0 62 12 1 0 0 0 0 38 29 1 0 0 0 0 57 51 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 2 68 1 0 0 0 0 2 69 1 0 0 0 0 3 70 1 1 0 0 0 4 71 1 0 0 0 0 5 72 1 0 0 0 0 5 73 1 0 0 0 0 6 74 1 1 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 8 77 1 0 0 0 0 8 78 1 0 0 0 0 9 79 1 0 0 0 0 9 80 1 0 0 0 0 11 81 1 0 0 0 0 11 82 1 0 0 0 0 12 83 1 6 0 0 0 16 84 1 0 0 0 0 17 85 1 0 0 0 0 19 86 1 0 0 0 0 19 87 1 0 0 0 0 19 88 1 0 0 0 0 20 89 1 0 0 0 0 21 90 1 6 0 0 0 22 91 1 0 0 0 0 23 92 1 6 0 0 0 24 93 1 0 0 0 0 24 94 1 0 0 0 0 24 95 1 0 0 0 0 25 96 1 1 0 0 0 26 97 1 0 0 0 0 27 98 1 6 0 0 0 29 99 1 6 0 0 0 30100 1 0 0 0 0 30101 1 0 0 0 0 31102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 6 0 0 0 34105 1 0 0 0 0 34106 1 0 0 0 0 34107 1 0 0 0 0 35108 1 0 0 0 0 35109 1 0 0 0 0 35110 1 0 0 0 0 36111 1 6 0 0 0 37112 1 0 0 0 0 37113 1 0 0 0 0 37114 1 0 0 0 0 39115 1 1 0 0 0 40116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 42119 1 0 0 0 0 43120 1 0 0 0 0 44121 1 0 0 0 0 44122 1 0 0 0 0 45123 1 0 0 0 0 45124 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47127 1 0 0 0 0 47128 1 0 0 0 0 48129 1 0 0 0 0 48130 1 0 0 0 0 49131 1 0 0 0 0 50132 1 0 0 0 0 51133 1 1 0 0 0 52134 1 0 0 0 0 52135 1 0 0 0 0 54136 1 0 0 0 0 54137 1 0 0 0 0 54138 1 0 0 0 0 55139 1 0 0 0 0 55140 1 0 0 0 0 55141 1 0 0 0 0 58142 1 0 0 0 0 59143 1 0 0 0 0 59144 1 0 0 0 0 60145 1 1 0 0 0 62146 1 1 0 0 0 63147 1 0 0 0 0 63148 1 0 0 0 0 63149 1 0 0 0 0 M END 3D MOL for NP0023387 (NK154183B)RDKit 3D 149153 0 0 0 0 0 0 0 0999 V2000 10.5561 -1.4519 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7636 -0.5214 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2901 -0.4930 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6407 0.3782 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -1.8954 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -2.0552 1.4624 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9978 -3.5252 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0362 -3.9221 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -2.8039 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -1.7338 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4869 -2.3750 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 -2.0744 -1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5176 -2.9695 -1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -4.1976 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -5.3154 -1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -4.3194 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -3.5295 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -3.1157 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4561 -3.9681 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -3.3549 1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -1.6374 0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7278 -0.9164 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -1.2883 0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8594 -0.8040 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.3864 1.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7475 -1.1551 2.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 0.6017 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4751 0.2584 1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -0.3123 0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5992 0.5845 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9047 -0.0891 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5924 -1.4944 -0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7199 -2.2017 -0.9333 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7885 -2.4108 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3336 -3.3769 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 -2.1658 0.6556 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5147 -2.2136 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6071 -1.5911 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 1.9819 0.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4902 1.9820 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 3.0607 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5619 2.6462 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 3.2363 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 4.3926 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 4.6592 0.0104 C 0 0 0 0 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0 0 0 2 68 1 0 0 0 0 2 69 1 0 0 0 0 3 70 1 1 0 0 0 4 71 1 0 0 0 0 5 72 1 0 0 0 0 5 73 1 0 0 0 0 6 74 1 1 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 8 77 1 0 0 0 0 8 78 1 0 0 0 0 9 79 1 0 0 0 0 9 80 1 0 0 0 0 11 81 1 0 0 0 0 11 82 1 0 0 0 0 12 83 1 6 0 0 0 16 84 1 0 0 0 0 17 85 1 0 0 0 0 19 86 1 0 0 0 0 19 87 1 0 0 0 0 19 88 1 0 0 0 0 20 89 1 0 0 0 0 21 90 1 6 0 0 0 22 91 1 0 0 0 0 23 92 1 6 0 0 0 24 93 1 0 0 0 0 24 94 1 0 0 0 0 24 95 1 0 0 0 0 25 96 1 1 0 0 0 26 97 1 0 0 0 0 27 98 1 6 0 0 0 29 99 1 6 0 0 0 30100 1 0 0 0 0 30101 1 0 0 0 0 31102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 6 0 0 0 34105 1 0 0 0 0 34106 1 0 0 0 0 34107 1 0 0 0 0 35108 1 0 0 0 0 35109 1 0 0 0 0 35110 1 0 0 0 0 36111 1 6 0 0 0 37112 1 0 0 0 0 37113 1 0 0 0 0 37114 1 0 0 0 0 39115 1 1 0 0 0 40116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 42119 1 0 0 0 0 43120 1 0 0 0 0 44121 1 0 0 0 0 44122 1 0 0 0 0 45123 1 0 0 0 0 45124 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47127 1 0 0 0 0 47128 1 0 0 0 0 48129 1 0 0 0 0 48130 1 0 0 0 0 49131 1 0 0 0 0 50132 1 0 0 0 0 51133 1 1 0 0 0 52134 1 0 0 0 0 52135 1 0 0 0 0 54136 1 0 0 0 0 54137 1 0 0 0 0 54138 1 0 0 0 0 55139 1 0 0 0 0 55140 1 0 0 0 0 55141 1 0 0 0 0 58142 1 0 0 0 0 59143 1 0 0 0 0 59144 1 0 0 0 0 60145 1 1 0 0 0 62146 1 1 0 0 0 63147 1 0 0 0 0 63148 1 0 0 0 0 63149 1 0 0 0 0 M END > <DATABASE_ID> NP0023387 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@]4(O[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(\C([H])=C([H])/C(=O)O[C@]([H])(C2([H])[H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15-,25-22-/t30-,31+,32-,33+,34+,35-,36-,37+,38-,40+,41-,42+,43+,44+,46-,47+,48+,49-/m0/s1 > <INCHI_KEY> XGECDDPXIKFBTE-QZUHBSBOSA-N > <FORMULA> C49H85NO14 > <MOLECULAR_WEIGHT> 912.212 > <EXACT_MASS> 911.597006421 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 149 > <JCHEM_AVERAGE_POLARIZABILITY> 101.98180329744574 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'S,2R,3'S,6S,7'S,8'Z,15'S,16'R,17'R,18'S,19'R,20'R,21'R,22'Z,26'R,30'R)-17'-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3',15',16',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one > <ALOGPS_LOGP> 3.40 > <JCHEM_LOGP> 5.113835064666667 > <ALOGPS_LOGS> -4.94 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.780085689638952 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.655029100019144 > <JCHEM_PKA_STRONGEST_BASIC> 9.259725572915393 > <JCHEM_POLAR_SURFACE_AREA> 217.29999999999995 > <JCHEM_REFRACTIVITY> 242.65030000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.04e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'S,2R,3'S,6S,7'S,8'Z,15'S,16'R,17'R,18'S,19'R,20'R,21'R,22'Z,26'R,30'R)-17'-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3',15',16',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023387 (NK154183B)RDKit 3D 149153 0 0 0 0 0 0 0 0999 V2000 10.5561 -1.4519 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7636 -0.5214 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2901 -0.4930 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6407 0.3782 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -1.8954 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -2.0552 1.4624 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9978 -3.5252 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0362 -3.9221 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -2.8039 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -1.7338 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4869 -2.3750 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 -2.0744 -1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5176 -2.9695 -1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -4.1976 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -5.3154 -1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -4.3194 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -3.5295 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -3.1157 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4561 -3.9681 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -3.3549 1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -1.6374 0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7278 -0.9164 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -1.2883 0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8594 -0.8040 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.3864 1.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7475 -1.1551 2.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 0.6017 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4751 0.2584 1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -0.3123 0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5992 0.5845 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9047 -0.0891 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5924 -1.4944 -0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7199 -2.2017 -0.9333 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7885 -2.4108 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3336 -3.3769 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 -2.1658 0.6556 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5147 -2.2136 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6071 -1.5911 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 1.9819 0.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4902 1.9820 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 3.0607 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5619 2.6462 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 3.2363 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 4.3926 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 4.6592 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 4.7805 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 3.7991 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 3.8394 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 4.6610 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 4.4053 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 3.4484 -0.3044 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0059 4.1345 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 3.2904 0.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4807 4.0810 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 2.8352 2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 2.1696 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 2.5412 -0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9247 3.3527 -1.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.3777 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 0.1209 -0.8416 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6398 -0.6940 -1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -0.6267 -1.0696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5908 -0.2263 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.2266 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6296 -1.2605 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -1.2469 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3873 -2.5259 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2213 0.4870 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8846 -0.8506 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -0.1718 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 -0.0475 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 -2.4796 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -2.3690 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -1.8187 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -3.8133 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -4.0670 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -4.8324 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0794 -4.2425 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -3.2569 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -2.3959 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -2.0346 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -3.4988 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -2.1920 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -5.0738 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -3.1791 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -4.0801 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -3.5684 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -4.9982 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 -4.2022 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -1.3842 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -1.2373 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -2.2366 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.4136 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 0.2410 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -1.0579 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 0.1397 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.6053 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 0.3639 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9251 -0.3031 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4413 1.3385 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7119 1.2104 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5753 0.0013 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4320 0.3942 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8753 -1.3874 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6644 -2.7914 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1224 -1.4540 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6083 -3.2011 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5530 -3.2815 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8879 -4.2482 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2580 -3.6163 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6346 -3.2441 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4152 -1.6114 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7749 -3.2648 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8261 -1.8713 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 2.1796 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 1.7064 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 1.8624 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 2.3620 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 3.5593 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 3.2872 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 5.0874 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 4.7789 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 4.0523 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 5.6968 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 5.8000 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 4.6672 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 3.8811 -2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.7769 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 4.0706 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.7839 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 5.4575 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 4.9346 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 2.9062 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 5.1631 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 4.1800 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 5.1527 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 3.7843 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7285 4.0823 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 2.4810 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 3.6888 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 2.0387 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 3.2600 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 1.1975 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 1.6834 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 0.3883 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -0.3509 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.0398 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.6050 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -1.1055 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 1 1 18 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 32 36 1 0 36 37 1 0 36 38 1 0 27 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 1 41 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 6 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 6 57 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 10 64 1 1 64 6 1 0 61 10 1 0 62 12 1 0 38 29 1 0 57 51 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 1 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 1 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 11 81 1 0 11 82 1 0 12 83 1 6 16 84 1 0 17 85 1 0 19 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 21 90 1 6 22 91 1 0 23 92 1 6 24 93 1 0 24 94 1 0 24 95 1 0 25 96 1 1 26 97 1 0 27 98 1 6 29 99 1 6 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 6 34105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 35110 1 0 36111 1 6 37112 1 0 37113 1 0 37114 1 0 39115 1 1 40116 1 0 42117 1 0 42118 1 0 42119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 51133 1 1 52134 1 0 52135 1 0 54136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 55141 1 0 58142 1 0 59143 1 0 59144 1 0 60145 1 1 62146 1 1 63147 1 0 63148 1 0 63149 1 0 M END PDB for NP0023387 (NK154183B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.556 -1.452 1.700 0.00 0.00 C+0 HETATM 2 C UNK 0 9.764 -0.521 0.830 0.00 0.00 C+0 HETATM 3 C UNK 0 8.290 -0.493 1.194 0.00 0.00 C+0 HETATM 4 O UNK 0 7.641 0.378 0.354 0.00 0.00 O+0 HETATM 5 C UNK 0 7.781 -1.895 1.130 0.00 0.00 C+0 HETATM 6 C UNK 0 6.333 -2.055 1.462 0.00 0.00 C+0 HETATM 7 C UNK 0 5.998 -3.525 1.346 0.00 0.00 C+0 HETATM 8 C UNK 0 6.036 -3.922 -0.092 0.00 0.00 C+0 HETATM 9 C UNK 0 5.638 -2.804 -1.009 0.00 0.00 C+0 HETATM 10 C UNK 0 4.841 -1.734 -0.293 0.00 0.00 C+0 HETATM 11 C UNK 0 3.487 -2.375 0.041 0.00 0.00 C+0 HETATM 12 C UNK 0 2.583 -2.074 -1.128 0.00 0.00 C+0 HETATM 13 O UNK 0 1.518 -2.970 -1.264 0.00 0.00 O+0 HETATM 14 C UNK 0 1.345 -4.198 -0.684 0.00 0.00 C+0 HETATM 15 O UNK 0 1.464 -5.315 -1.341 0.00 0.00 O+0 HETATM 16 C UNK 0 1.013 -4.319 0.729 0.00 0.00 C+0 HETATM 17 C UNK 0 0.093 -3.530 1.248 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.118 -3.116 0.550 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.456 -3.968 -0.647 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.181 -3.355 1.468 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.221 -1.637 0.258 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.728 -0.916 1.326 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.704 -1.288 0.050 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.859 -0.804 -1.351 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.214 -0.386 1.116 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.748 -1.155 2.176 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.288 0.602 0.620 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.475 0.258 1.266 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.422 -0.312 0.380 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.599 0.585 0.339 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.905 -0.089 0.007 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.592 -1.494 -0.427 0.00 0.00 C+0 HETATM 33 N UNK 0 -9.720 -2.202 -0.933 0.00 0.00 N+0 HETATM 34 C UNK 0 -10.789 -2.411 -0.015 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.334 -3.377 -1.653 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.828 -2.166 0.656 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.515 -2.214 1.990 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.607 -1.591 0.815 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.865 1.982 0.965 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.490 1.982 1.136 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.384 3.061 0.093 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.562 2.646 -1.375 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.742 3.236 0.513 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.798 4.393 0.235 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.376 4.659 0.010 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.908 4.781 -1.398 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.861 3.799 -1.824 0.00 0.00 C+0 HETATM 48 C UNK 0 0.416 3.839 -1.055 0.00 0.00 C+0 HETATM 49 C UNK 0 1.486 4.661 -1.679 0.00 0.00 C+0 HETATM 50 C UNK 0 2.738 4.405 -1.343 0.00 0.00 C+0 HETATM 51 C UNK 0 3.171 3.448 -0.304 0.00 0.00 C+0 HETATM 52 C UNK 0 4.006 4.135 0.775 0.00 0.00 C+0 HETATM 53 C UNK 0 5.240 3.290 0.874 0.00 0.00 C+0 HETATM 54 C UNK 0 6.481 4.081 0.529 0.00 0.00 C+0 HETATM 55 C UNK 0 5.401 2.835 2.323 0.00 0.00 C+0 HETATM 56 O UNK 0 5.059 2.170 0.105 0.00 0.00 O+0 HETATM 57 C UNK 0 4.214 2.541 -0.937 0.00 0.00 C+0 HETATM 58 O UNK 0 4.925 3.353 -1.840 0.00 0.00 O+0 HETATM 59 C UNK 0 3.637 1.378 -1.669 0.00 0.00 C+0 HETATM 60 C UNK 0 3.543 0.121 -0.842 0.00 0.00 C+0 HETATM 61 O UNK 0 4.640 -0.694 -1.200 0.00 0.00 O+0 HETATM 62 C UNK 0 2.221 -0.627 -1.070 0.00 0.00 C+0 HETATM 63 C UNK 0 1.591 -0.226 -2.378 0.00 0.00 C+0 HETATM 64 O UNK 0 5.475 -1.227 0.803 0.00 0.00 O+0 HETATM 65 H UNK 0 11.630 -1.260 1.496 0.00 0.00 H+0 HETATM 66 H UNK 0 10.388 -1.247 2.778 0.00 0.00 H+0 HETATM 67 H UNK 0 10.387 -2.526 1.464 0.00 0.00 H+0 HETATM 68 H UNK 0 10.221 0.487 0.894 0.00 0.00 H+0 HETATM 69 H UNK 0 9.885 -0.851 -0.224 0.00 0.00 H+0 HETATM 70 H UNK 0 8.245 -0.172 2.265 0.00 0.00 H+0 HETATM 71 H UNK 0 7.574 -0.048 -0.536 0.00 0.00 H+0 HETATM 72 H UNK 0 8.354 -2.480 1.909 0.00 0.00 H+0 HETATM 73 H UNK 0 8.077 -2.369 0.165 0.00 0.00 H+0 HETATM 74 H UNK 0 6.234 -1.819 2.564 0.00 0.00 H+0 HETATM 75 H UNK 0 5.101 -3.813 1.895 0.00 0.00 H+0 HETATM 76 H UNK 0 6.853 -4.067 1.851 0.00 0.00 H+0 HETATM 77 H UNK 0 5.417 -4.832 -0.222 0.00 0.00 H+0 HETATM 78 H UNK 0 7.079 -4.242 -0.385 0.00 0.00 H+0 HETATM 79 H UNK 0 4.932 -3.257 -1.766 0.00 0.00 H+0 HETATM 80 H UNK 0 6.469 -2.396 -1.612 0.00 0.00 H+0 HETATM 81 H UNK 0 3.105 -2.035 1.004 0.00 0.00 H+0 HETATM 82 H UNK 0 3.585 -3.499 0.066 0.00 0.00 H+0 HETATM 83 H UNK 0 3.221 -2.192 -2.054 0.00 0.00 H+0 HETATM 84 H UNK 0 1.532 -5.074 1.361 0.00 0.00 H+0 HETATM 85 H UNK 0 0.269 -3.179 2.279 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.578 -4.080 -0.735 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.134 -3.568 -1.605 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.103 -4.998 -0.421 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.994 -4.202 1.952 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.627 -1.384 -0.635 0.00 0.00 H+0 HETATM 91 H UNK 0 0.114 -1.237 1.682 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.317 -2.237 0.119 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.145 -1.414 -1.982 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.572 0.241 -1.523 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.866 -1.058 -1.798 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.352 0.140 1.568 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.402 -0.605 2.669 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.401 0.364 -0.442 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.925 -0.303 -0.635 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.441 1.339 -0.469 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.712 1.210 1.273 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.575 0.001 0.859 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.432 0.394 -0.856 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.875 -1.387 -1.295 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.664 -2.791 -0.620 0.00 0.00 H+0 HETATM 106 H UNK 0 -11.122 -1.454 0.407 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.608 -3.201 0.742 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.553 -3.281 -2.731 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.888 -4.248 -1.242 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.258 -3.616 -1.569 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.635 -3.244 0.362 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.415 -1.611 2.084 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.775 -3.265 2.289 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.826 -1.871 2.818 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.267 2.180 2.008 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.065 1.706 0.307 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.345 1.862 -1.482 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.631 2.362 -1.859 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.031 3.559 -1.854 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.793 3.287 1.488 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.379 5.087 -0.444 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.077 4.779 1.262 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.666 4.052 0.592 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.199 5.697 0.459 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.491 5.800 -1.657 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.747 4.667 -2.144 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.705 3.881 -2.926 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.304 2.777 -1.693 0.00 0.00 H+0 HETATM 129 H UNK 0 0.251 4.071 -0.006 0.00 0.00 H+0 HETATM 130 H UNK 0 0.825 2.784 -1.066 0.00 0.00 H+0 HETATM 131 H UNK 0 1.311 5.457 -2.391 0.00 0.00 H+0 HETATM 132 H UNK 0 3.533 4.935 -1.864 0.00 0.00 H+0 HETATM 133 H UNK 0 2.384 2.906 0.208 0.00 0.00 H+0 HETATM 134 H UNK 0 4.267 5.163 0.419 0.00 0.00 H+0 HETATM 135 H UNK 0 3.455 4.180 1.720 0.00 0.00 H+0 HETATM 136 H UNK 0 6.263 5.153 0.806 0.00 0.00 H+0 HETATM 137 H UNK 0 7.354 3.784 1.137 0.00 0.00 H+0 HETATM 138 H UNK 0 6.729 4.082 -0.532 0.00 0.00 H+0 HETATM 139 H UNK 0 4.463 2.481 2.757 0.00 0.00 H+0 HETATM 140 H UNK 0 5.827 3.689 2.890 0.00 0.00 H+0 HETATM 141 H UNK 0 6.200 2.039 2.363 0.00 0.00 H+0 HETATM 142 H UNK 0 4.626 3.260 -2.758 0.00 0.00 H+0 HETATM 143 H UNK 0 4.302 1.198 -2.566 0.00 0.00 H+0 HETATM 144 H UNK 0 2.670 1.683 -2.113 0.00 0.00 H+0 HETATM 145 H UNK 0 3.688 0.388 0.214 0.00 0.00 H+0 HETATM 146 H UNK 0 1.573 -0.351 -0.235 0.00 0.00 H+0 HETATM 147 H UNK 0 2.324 -0.040 -3.180 0.00 0.00 H+0 HETATM 148 H UNK 0 0.858 0.605 -2.252 0.00 0.00 H+0 HETATM 149 H UNK 0 0.984 -1.105 -2.731 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 1 3 68 69 CONECT 3 2 4 5 70 CONECT 4 3 71 CONECT 5 3 6 72 73 CONECT 6 5 7 64 74 CONECT 7 6 8 75 76 CONECT 8 7 9 77 78 CONECT 9 8 10 79 80 CONECT 10 9 11 64 61 CONECT 11 10 12 81 82 CONECT 12 11 13 62 83 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 84 CONECT 17 16 18 85 CONECT 18 17 19 20 21 CONECT 19 18 86 87 88 CONECT 20 18 89 CONECT 21 18 22 23 90 CONECT 22 21 91 CONECT 23 21 24 25 92 CONECT 24 23 93 94 95 CONECT 25 23 26 27 96 CONECT 26 25 97 CONECT 27 25 28 39 98 CONECT 28 27 29 CONECT 29 28 30 38 99 CONECT 30 29 31 100 101 CONECT 31 30 32 102 103 CONECT 32 31 33 36 104 CONECT 33 32 34 35 CONECT 34 33 105 106 107 CONECT 35 33 108 109 110 CONECT 36 32 37 38 111 CONECT 37 36 112 113 114 CONECT 38 36 29 CONECT 39 27 40 41 115 CONECT 40 39 116 CONECT 41 39 42 43 44 CONECT 42 41 117 118 119 CONECT 43 41 120 CONECT 44 41 45 121 122 CONECT 45 44 46 123 124 CONECT 46 45 47 125 126 CONECT 47 46 48 127 128 CONECT 48 47 49 129 130 CONECT 49 48 50 131 CONECT 50 49 51 132 CONECT 51 50 52 57 133 CONECT 52 51 53 134 135 CONECT 53 52 54 55 56 CONECT 54 53 136 137 138 CONECT 55 53 139 140 141 CONECT 56 53 57 CONECT 57 56 58 59 51 CONECT 58 57 142 CONECT 59 57 60 143 144 CONECT 60 59 61 62 145 CONECT 61 60 10 CONECT 62 60 63 12 146 CONECT 63 62 147 148 149 CONECT 64 10 6 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 2 CONECT 69 2 CONECT 70 3 CONECT 71 4 CONECT 72 5 CONECT 73 5 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 8 CONECT 78 8 CONECT 79 9 CONECT 80 9 CONECT 81 11 CONECT 82 11 CONECT 83 12 CONECT 84 16 CONECT 85 17 CONECT 86 19 CONECT 87 19 CONECT 88 19 CONECT 89 20 CONECT 90 21 CONECT 91 22 CONECT 92 23 CONECT 93 24 CONECT 94 24 CONECT 95 24 CONECT 96 25 CONECT 97 26 CONECT 98 27 CONECT 99 29 CONECT 100 30 CONECT 101 30 CONECT 102 31 CONECT 103 31 CONECT 104 32 CONECT 105 34 CONECT 106 34 CONECT 107 34 CONECT 108 35 CONECT 109 35 CONECT 110 35 CONECT 111 36 CONECT 112 37 CONECT 113 37 CONECT 114 37 CONECT 115 39 CONECT 116 40 CONECT 117 42 CONECT 118 42 CONECT 119 42 CONECT 120 43 CONECT 121 44 CONECT 122 44 CONECT 123 45 CONECT 124 45 CONECT 125 46 CONECT 126 46 CONECT 127 47 CONECT 128 47 CONECT 129 48 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 54 CONECT 137 54 CONECT 138 54 CONECT 139 55 CONECT 140 55 CONECT 141 55 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 60 CONECT 146 62 CONECT 147 63 CONECT 148 63 CONECT 149 63 MASTER 0 0 0 0 0 0 0 0 149 0 306 0 END SMILES for NP0023387 (NK154183B)[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@]4(O[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(\C([H])=C([H])/C(=O)O[C@]([H])(C2([H])[H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0023387 (NK154183B)InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15-,25-22-/t30-,31+,32-,33+,34+,35-,36-,37+,38-,40+,41-,42+,43+,44+,46-,47+,48+,49-/m0/s1 3D Structure for NP0023387 (NK154183B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C49H85NO14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 912.2120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 911.59701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'S,2R,3'S,6S,7'S,8'Z,15'S,16'R,17'R,18'S,19'R,20'R,21'R,22'Z,26'R,30'R)-17'-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3',15',16',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'S,2R,3'S,6S,7'S,8'Z,15'S,16'R,17'R,18'S,19'R,20'R,21'R,22'Z,26'R,30'R)-17'-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3',15',16',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(O)CC1CCCC2(CC3OC(=O)\C=C/C(C)(O)C(O)C(C)C(O)C(OC4CCC(C(C)O4)N(C)C)C(O)C(C)(O)CCCCC\C=C/C4CC(C)(C)OC4(O)CC(O2)C3C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15-,25-22- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XGECDDPXIKFBTE-QZUHBSBOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA020523 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10608708 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6147917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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