Showing NP-Card for 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave (NP0022547)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:43:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave is found in Streptomyces avermitilis. It was first documented in 1995 (PMID: 7868391). Based on a literature review very few articles have been published on 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)Mrv1652307042108083D 113117 0 0 0 0 999 V2000 -4.7868 -4.8137 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 -3.7154 0.9555 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0052 -3.2888 -0.4975 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0419 -2.1837 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -2.8099 -1.0982 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2527 -1.7502 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -0.7827 -1.1374 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4519 -0.3291 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 -1.2973 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -2.6932 -2.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6742 -3.6460 -3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.3977 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3383 1.3793 -0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5891 0.7216 -1.7879 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3252 -0.6827 -1.2249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 -1.2364 -1.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7104 -1.8795 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -1.2869 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.5217 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.3627 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6852 -0.8942 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -1.4102 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9110 -2.9292 -0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3279 -3.3476 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4974 -4.7072 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 -5.1397 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -2.6526 1.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7438 -3.4903 2.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.3363 1.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2111 -0.4017 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -0.7797 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 1.0313 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7121 1.2834 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 2.0640 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 3.3328 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.9880 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 4.0004 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 3.8935 2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 4.1359 0.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0349 3.4289 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 5.5932 0.3665 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4007 6.2279 1.1624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5872 7.5136 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 5.3854 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 5.9142 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 4.0905 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 3.5682 1.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2013 2.0897 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 1.4708 2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 1.4969 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -1.3979 -1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -5.5149 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -5.3286 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -4.3370 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 -4.0993 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 -2.8362 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -4.1276 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 -2.6296 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 -1.4083 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -1.7023 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -3.6608 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 0.6859 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6747 -1.0646 -3.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -2.9505 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -4.6802 -2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 -3.5489 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -3.4154 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 0.0967 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 0.9585 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 2.3025 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.6867 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.2648 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -0.6874 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -2.0706 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -0.5625 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -2.9635 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -2.5379 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -1.4234 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.8030 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.1140 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -1.4375 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -3.5151 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -3.0898 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 -2.9465 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 -4.6756 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -4.8297 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 -6.2262 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -2.5327 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9892 -4.4041 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -1.5171 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 -1.0304 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 -0.0813 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.4244 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 1.0544 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 0.4372 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.1550 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 1.5558 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.7456 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 3.8773 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 4.5368 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 2.8747 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 4.0930 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 4.6525 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 3.9527 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 6.1429 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 5.7151 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 6.3206 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 7.4939 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 6.8753 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 5.2116 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 6.0057 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 3.4481 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 3.9441 2.6417 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 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 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 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 15 51 1 0 0 0 0 10 5 1 0 0 0 0 50 13 1 0 0 0 0 51 7 1 0 0 0 0 31 22 1 0 0 0 0 47 39 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 6 0 0 0 8 62 1 0 0 0 0 9 63 1 0 0 0 0 10 64 1 6 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 70 1 6 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 73 1 1 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 19 77 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 80 1 6 0 0 0 22 81 1 6 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 6 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 6 0 0 0 28 89 1 0 0 0 0 29 90 1 1 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 32 94 1 1 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 34 98 1 0 0 0 0 35 99 1 0 0 0 0 36100 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 38103 1 0 0 0 0 40104 1 0 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 42107 1 1 0 0 0 43108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 46112 1 0 0 0 0 47113 1 1 0 0 0 M END 3D MOL for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)RDKit 3D 113117 0 0 0 0 0 0 0 0999 V2000 -4.7868 -4.8137 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 -3.7154 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -3.2888 -0.4975 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0419 -2.1837 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -2.8099 -1.0982 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2527 -1.7502 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -0.7827 -1.1374 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4519 -0.3291 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 -1.2973 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -2.6932 -2.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6742 -3.6460 -3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.3977 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 1.3793 -0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5891 0.7216 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -0.6827 -1.2249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 -1.2364 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.8795 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -1.2869 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.5217 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.3627 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6852 -0.8942 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -1.4102 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9110 -2.9292 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -3.3476 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4974 -4.7072 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 -5.1397 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -2.6526 1.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7438 -3.4903 2.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.3363 1.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2111 -0.4017 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -0.7797 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 1.0313 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7121 1.2834 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 2.0640 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 3.3328 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.9880 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 4.0004 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 3.8935 2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 4.1359 0.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0349 3.4289 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 5.5932 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 6.2279 1.1624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5872 7.5136 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 5.3854 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 5.9142 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 4.0905 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 3.5682 1.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2013 2.0897 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 1.4708 2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 1.4969 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -1.3979 -1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -5.5149 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -5.3286 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -4.3370 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 -4.0993 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 -2.8362 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -4.1276 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 -2.6296 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 -1.4083 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -1.7023 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -3.6608 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 0.6859 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6747 -1.0646 -3.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -2.9505 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -4.6802 -2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 -3.5489 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -3.4154 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 0.0967 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 0.9585 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 2.3025 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.6867 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.2648 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -0.6874 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -2.0706 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -0.5625 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -2.9635 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -2.5379 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -1.4234 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.8030 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.1140 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -1.4375 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -3.5151 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -3.0898 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 -2.9465 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 -4.6756 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -4.8297 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 -6.2262 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -2.5327 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9892 -4.4041 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -1.5171 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 -1.0304 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 -0.0813 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.4244 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 1.0544 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 0.4372 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.1550 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 1.5558 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.7456 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 3.8773 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 4.5368 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 2.8747 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 4.0930 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 4.6525 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 3.9527 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 6.1429 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 5.7151 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 6.3206 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 7.4939 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 6.8753 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 5.2116 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 6.0057 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 3.4481 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 3.9441 2.6417 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 7 6 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 20 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 15 51 1 0 10 5 1 0 50 13 1 0 51 7 1 0 31 22 1 0 47 39 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 6 8 62 1 0 9 63 1 0 10 64 1 6 11 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 6 14 71 1 0 14 72 1 0 15 73 1 1 16 74 1 0 16 75 1 0 17 76 1 0 19 77 1 0 19 78 1 0 19 79 1 0 20 80 1 6 22 81 1 6 23 82 1 0 23 83 1 0 24 84 1 6 26 85 1 0 26 86 1 0 26 87 1 0 27 88 1 6 28 89 1 0 29 90 1 1 30 91 1 0 30 92 1 0 30 93 1 0 32 94 1 1 33 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 35 99 1 0 36100 1 0 38101 1 0 38102 1 0 38103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 1 43108 1 0 45109 1 0 45110 1 0 45111 1 0 46112 1 0 47113 1 1 M END 3D SDF for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)Mrv1652307042108083D 113117 0 0 0 0 999 V2000 -4.7868 -4.8137 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 -3.7154 0.9555 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0052 -3.2888 -0.4975 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0419 -2.1837 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -2.8099 -1.0982 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2527 -1.7502 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -0.7827 -1.1374 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4519 -0.3291 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 -1.2973 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -2.6932 -2.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6742 -3.6460 -3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.3977 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3383 1.3793 -0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5891 0.7216 -1.7879 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3252 -0.6827 -1.2249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 -1.2364 -1.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7104 -1.8795 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -1.2869 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.5217 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.3627 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6852 -0.8942 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -1.4102 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9110 -2.9292 -0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3279 -3.3476 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4974 -4.7072 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 -5.1397 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -2.6526 1.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7438 -3.4903 2.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.3363 1.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2111 -0.4017 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -0.7797 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 1.0313 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7121 1.2834 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 2.0640 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 3.3328 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.9880 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 4.0004 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 3.8935 2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 4.1359 0.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0349 3.4289 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 5.5932 0.3665 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4007 6.2279 1.1624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5872 7.5136 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 5.3854 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 5.9142 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 4.0905 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 3.5682 1.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2013 2.0897 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 1.4708 2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 1.4969 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -1.3979 -1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -5.5149 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -5.3286 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -4.3370 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 -4.0993 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 -2.8362 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -4.1276 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 -2.6296 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 -1.4083 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -1.7023 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -3.6608 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 0.6859 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6747 -1.0646 -3.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -2.9505 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -4.6802 -2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 -3.5489 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -3.4154 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 0.0967 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 0.9585 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 2.3025 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.6867 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.2648 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -0.6874 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -2.0706 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -0.5625 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -2.9635 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -2.5379 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -1.4234 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.8030 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.1140 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -1.4375 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -3.5151 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -3.0898 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 -2.9465 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 -4.6756 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -4.8297 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 -6.2262 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -2.5327 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9892 -4.4041 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -1.5171 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 -1.0304 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 -0.0813 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.4244 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 1.0544 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 0.4372 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.1550 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 1.5558 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.7456 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 3.8773 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 4.5368 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 2.8747 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 4.0930 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 4.6525 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 3.9527 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 6.1429 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 5.7151 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 6.3206 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 7.4939 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 6.8753 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 5.2116 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 6.0057 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 3.4481 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 3.9441 2.6417 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 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 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 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 15 51 1 0 0 0 0 10 5 1 0 0 0 0 50 13 1 0 0 0 0 51 7 1 0 0 0 0 31 22 1 0 0 0 0 47 39 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 6 0 0 0 8 62 1 0 0 0 0 9 63 1 0 0 0 0 10 64 1 6 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 70 1 6 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 73 1 1 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 19 77 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 80 1 6 0 0 0 22 81 1 6 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 6 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 6 0 0 0 28 89 1 0 0 0 0 29 90 1 1 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 32 94 1 1 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 34 98 1 0 0 0 0 35 99 1 0 0 0 0 36100 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 38103 1 0 0 0 0 40104 1 0 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 42107 1 1 0 0 0 43108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 46112 1 0 0 0 0 47113 1 1 0 0 0 M END > <DATABASE_ID> NP0022547 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@@]3([H])C([H])([H])[C@@]([H])(O[C@@]4(O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])=C4[H])C([H])([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]2(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3/b12-11-,25-14-,28-13-/t23-,24+,26+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,40+,41-/m1/s1 > <INCHI_KEY> FNONCEYEEZGWOE-PIJYGZGWSA-N > <FORMULA> C41H62O10 > <MOLECULAR_WEIGHT> 714.937 > <EXACT_MASS> 714.434298196 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 79.94918996431724 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'S,2R,4'R,5S,6S,7'R,9'S,10'Z,12'Z,14'S,15'R,16'Z,19'S)-6-[(2R)-butan-2-yl]-7',9'-dihydroxy-15'-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one > <ALOGPS_LOGP> 5.00 > <JCHEM_LOGP> 5.837956302666665 > <ALOGPS_LOGS> -5.18 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.683419850458762 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.04216648528871 > <JCHEM_PKA_STRONGEST_BASIC> -3.0110342497443554 > <JCHEM_POLAR_SURFACE_AREA> 133.14000000000001 > <JCHEM_REFRACTIVITY> 197.70800000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.69e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'S,2R,4'R,5S,6S,7'R,9'S,10'Z,12'Z,14'S,15'R,16'Z,19'S)-6-[(2R)-butan-2-yl]-7',9'-dihydroxy-15'-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)RDKit 3D 113117 0 0 0 0 0 0 0 0999 V2000 -4.7868 -4.8137 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 -3.7154 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -3.2888 -0.4975 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0419 -2.1837 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -2.8099 -1.0982 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2527 -1.7502 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -0.7827 -1.1374 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4519 -0.3291 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 -1.2973 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -2.6932 -2.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6742 -3.6460 -3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.3977 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 1.3793 -0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5891 0.7216 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -0.6827 -1.2249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 -1.2364 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.8795 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -1.2869 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.5217 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.3627 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6852 -0.8942 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -1.4102 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9110 -2.9292 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -3.3476 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4974 -4.7072 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 -5.1397 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -2.6526 1.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7438 -3.4903 2.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.3363 1.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2111 -0.4017 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -0.7797 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 1.0313 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7121 1.2834 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 2.0640 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 3.3328 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.9880 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 4.0004 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 3.8935 2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 4.1359 0.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0349 3.4289 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 5.5932 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 6.2279 1.1624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5872 7.5136 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 5.3854 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 5.9142 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 4.0905 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 3.5682 1.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2013 2.0897 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 1.4708 2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 1.4969 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -1.3979 -1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -5.5149 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -5.3286 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -4.3370 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 -4.0993 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 -2.8362 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -4.1276 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 -2.6296 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 -1.4083 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -1.7023 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -3.6608 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 0.6859 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6747 -1.0646 -3.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -2.9505 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -4.6802 -2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 -3.5489 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -3.4154 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 0.0967 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 0.9585 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 2.3025 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.6867 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.2648 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -0.6874 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -2.0706 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -0.5625 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -2.9635 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -2.5379 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -1.4234 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.8030 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.1140 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -1.4375 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -3.5151 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -3.0898 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 -2.9465 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 -4.6756 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -4.8297 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 -6.2262 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -2.5327 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9892 -4.4041 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -1.5171 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 -1.0304 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 -0.0813 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.4244 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 1.0544 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 0.4372 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.1550 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 1.5558 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.7456 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 3.8773 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 4.5368 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 2.8747 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 4.0930 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 4.6525 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 3.9527 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 6.1429 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 5.7151 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 6.3206 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 7.4939 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 6.8753 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 5.2116 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 6.0057 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 3.4481 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 3.9441 2.6417 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 7 6 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 20 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 15 51 1 0 10 5 1 0 50 13 1 0 51 7 1 0 31 22 1 0 47 39 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 6 8 62 1 0 9 63 1 0 10 64 1 6 11 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 6 14 71 1 0 14 72 1 0 15 73 1 1 16 74 1 0 16 75 1 0 17 76 1 0 19 77 1 0 19 78 1 0 19 79 1 0 20 80 1 6 22 81 1 6 23 82 1 0 23 83 1 0 24 84 1 6 26 85 1 0 26 86 1 0 26 87 1 0 27 88 1 6 28 89 1 0 29 90 1 1 30 91 1 0 30 92 1 0 30 93 1 0 32 94 1 1 33 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 35 99 1 0 36100 1 0 38101 1 0 38102 1 0 38103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 1 43108 1 0 45109 1 0 45110 1 0 45111 1 0 46112 1 0 47113 1 1 M END PDB for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)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 -4.787 -4.814 1.089 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.799 -3.715 0.956 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.005 -3.289 -0.498 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.042 -2.184 -0.460 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.692 -2.810 -1.098 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.253 -1.750 -0.379 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.569 -0.783 -1.137 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.452 -0.329 -2.269 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.017 -1.297 -2.977 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.711 -2.693 -2.571 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.674 -3.646 -3.226 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.405 0.398 -0.221 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.338 1.379 -0.603 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.589 0.722 -1.788 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.325 -0.683 -1.225 0.00 0.00 C+0 HETATM 16 C UNK 0 0.001 -1.236 -1.689 0.00 0.00 C+0 HETATM 17 C UNK 0 0.710 -1.880 -0.566 0.00 0.00 C+0 HETATM 18 C UNK 0 1.527 -1.287 0.272 0.00 0.00 C+0 HETATM 19 C UNK 0 1.453 -1.522 1.732 0.00 0.00 C+0 HETATM 20 C UNK 0 2.538 -0.363 -0.351 0.00 0.00 C+0 HETATM 21 O UNK 0 3.685 -0.894 -0.351 0.00 0.00 O+0 HETATM 22 C UNK 0 4.809 -1.410 -0.392 0.00 0.00 C+0 HETATM 23 C UNK 0 4.911 -2.929 -0.090 0.00 0.00 C+0 HETATM 24 C UNK 0 6.328 -3.348 0.091 0.00 0.00 C+0 HETATM 25 O UNK 0 6.497 -4.707 0.108 0.00 0.00 O+0 HETATM 26 C UNK 0 7.289 -5.140 -0.970 0.00 0.00 C+0 HETATM 27 C UNK 0 6.920 -2.653 1.273 0.00 0.00 C+0 HETATM 28 O UNK 0 6.744 -3.490 2.385 0.00 0.00 O+0 HETATM 29 C UNK 0 6.208 -1.336 1.449 0.00 0.00 C+0 HETATM 30 C UNK 0 7.211 -0.402 2.145 0.00 0.00 C+0 HETATM 31 O UNK 0 5.906 -0.780 0.244 0.00 0.00 O+0 HETATM 32 C UNK 0 2.406 1.031 0.293 0.00 0.00 C+0 HETATM 33 C UNK 0 3.712 1.283 1.019 0.00 0.00 C+0 HETATM 34 C UNK 0 2.257 2.064 -0.766 0.00 0.00 C+0 HETATM 35 C UNK 0 2.564 3.333 -0.593 0.00 0.00 C+0 HETATM 36 C UNK 0 2.428 3.988 0.683 0.00 0.00 C+0 HETATM 37 C UNK 0 1.312 4.000 1.375 0.00 0.00 C+0 HETATM 38 C UNK 0 1.412 3.894 2.864 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.037 4.136 0.746 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.035 3.429 -0.431 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.290 5.593 0.367 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.401 6.228 1.162 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.587 7.514 0.690 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.600 5.385 0.946 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.899 5.914 0.508 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.450 4.090 1.169 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.128 3.568 1.611 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.201 2.090 1.534 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.148 1.471 2.631 0.00 0.00 O+0 HETATM 50 O UNK 0 -1.317 1.497 0.347 0.00 0.00 O+0 HETATM 51 O UNK 0 -2.425 -1.398 -1.572 0.00 0.00 O+0 HETATM 52 H UNK 0 -4.767 -5.515 0.243 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.934 -5.329 2.058 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.765 -4.337 1.161 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.762 -4.099 1.358 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.521 -2.836 1.534 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.434 -4.128 -1.043 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.977 -2.630 -0.049 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.645 -1.408 0.239 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.197 -1.702 -1.433 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.967 -3.661 -0.864 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.647 0.686 -2.532 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.675 -1.065 -3.815 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.703 -2.950 -2.974 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.380 -4.680 -2.961 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.532 -3.549 -4.328 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.737 -3.415 -3.046 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.351 0.097 0.851 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.388 0.959 -0.274 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.748 2.303 -1.001 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.203 0.687 -2.695 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.671 1.265 -2.009 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.273 -0.687 -0.114 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.304 -2.071 -2.405 0.00 0.00 H+0 HETATM 75 H UNK 0 0.560 -0.563 -2.322 0.00 0.00 H+0 HETATM 76 H UNK 0 0.527 -2.963 -0.405 0.00 0.00 H+0 HETATM 77 H UNK 0 1.010 -2.538 1.892 0.00 0.00 H+0 HETATM 78 H UNK 0 2.375 -1.423 2.274 0.00 0.00 H+0 HETATM 79 H UNK 0 0.710 -0.803 2.195 0.00 0.00 H+0 HETATM 80 H UNK 0 2.229 -0.114 -1.428 0.00 0.00 H+0 HETATM 81 H UNK 0 5.206 -1.438 -1.484 0.00 0.00 H+0 HETATM 82 H UNK 0 4.439 -3.515 -0.898 0.00 0.00 H+0 HETATM 83 H UNK 0 4.332 -3.090 0.833 0.00 0.00 H+0 HETATM 84 H UNK 0 6.888 -2.946 -0.809 0.00 0.00 H+0 HETATM 85 H UNK 0 8.300 -4.676 -0.933 0.00 0.00 H+0 HETATM 86 H UNK 0 6.799 -4.830 -1.917 0.00 0.00 H+0 HETATM 87 H UNK 0 7.369 -6.226 -0.929 0.00 0.00 H+0 HETATM 88 H UNK 0 8.019 -2.533 1.151 0.00 0.00 H+0 HETATM 89 H UNK 0 6.989 -4.404 2.112 0.00 0.00 H+0 HETATM 90 H UNK 0 5.331 -1.517 2.104 0.00 0.00 H+0 HETATM 91 H UNK 0 7.831 -1.030 2.838 0.00 0.00 H+0 HETATM 92 H UNK 0 7.907 -0.081 1.334 0.00 0.00 H+0 HETATM 93 H UNK 0 6.728 0.424 2.664 0.00 0.00 H+0 HETATM 94 H UNK 0 1.608 1.054 1.052 0.00 0.00 H+0 HETATM 95 H UNK 0 3.950 0.437 1.725 0.00 0.00 H+0 HETATM 96 H UNK 0 3.629 2.155 1.741 0.00 0.00 H+0 HETATM 97 H UNK 0 4.526 1.556 0.347 0.00 0.00 H+0 HETATM 98 H UNK 0 1.874 1.746 -1.730 0.00 0.00 H+0 HETATM 99 H UNK 0 2.952 3.877 -1.481 0.00 0.00 H+0 HETATM 100 H UNK 0 3.291 4.537 1.119 0.00 0.00 H+0 HETATM 101 H UNK 0 1.140 2.875 3.195 0.00 0.00 H+0 HETATM 102 H UNK 0 2.444 4.093 3.214 0.00 0.00 H+0 HETATM 103 H UNK 0 0.766 4.652 3.370 0.00 0.00 H+0 HETATM 104 H UNK 0 0.062 3.953 -1.252 0.00 0.00 H+0 HETATM 105 H UNK 0 0.660 6.143 0.519 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.555 5.715 -0.700 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.146 6.321 2.240 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.735 7.494 -0.295 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.175 6.875 0.982 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.725 5.212 0.766 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.887 6.006 -0.601 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.308 3.448 1.022 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.987 3.944 2.642 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 5 57 CONECT 4 3 58 59 60 CONECT 5 3 6 10 61 CONECT 6 5 7 CONECT 7 6 8 12 51 CONECT 8 7 9 62 CONECT 9 8 10 63 CONECT 10 9 11 5 64 CONECT 11 10 65 66 67 CONECT 12 7 13 68 69 CONECT 13 12 14 50 70 CONECT 14 13 15 71 72 CONECT 15 14 16 51 73 CONECT 16 15 17 74 75 CONECT 17 16 18 76 CONECT 18 17 19 20 CONECT 19 18 77 78 79 CONECT 20 18 21 32 80 CONECT 21 20 22 CONECT 22 21 23 31 81 CONECT 23 22 24 82 83 CONECT 24 23 25 27 84 CONECT 25 24 26 CONECT 26 25 85 86 87 CONECT 27 24 28 29 88 CONECT 28 27 89 CONECT 29 27 30 31 90 CONECT 30 29 91 92 93 CONECT 31 29 22 CONECT 32 20 33 34 94 CONECT 33 32 95 96 97 CONECT 34 32 35 98 CONECT 35 34 36 99 CONECT 36 35 37 100 CONECT 37 36 38 39 CONECT 38 37 101 102 103 CONECT 39 37 40 41 47 CONECT 40 39 104 CONECT 41 39 42 105 106 CONECT 42 41 43 44 107 CONECT 43 42 108 CONECT 44 42 45 46 CONECT 45 44 109 110 111 CONECT 46 44 47 112 CONECT 47 46 48 39 113 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 13 CONECT 51 15 7 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 8 CONECT 63 9 CONECT 64 10 CONECT 65 11 CONECT 66 11 CONECT 67 11 CONECT 68 12 CONECT 69 12 CONECT 70 13 CONECT 71 14 CONECT 72 14 CONECT 73 15 CONECT 74 16 CONECT 75 16 CONECT 76 17 CONECT 77 19 CONECT 78 19 CONECT 79 19 CONECT 80 20 CONECT 81 22 CONECT 82 23 CONECT 83 23 CONECT 84 24 CONECT 85 26 CONECT 86 26 CONECT 87 26 CONECT 88 27 CONECT 89 28 CONECT 90 29 CONECT 91 30 CONECT 92 30 CONECT 93 30 CONECT 94 32 CONECT 95 33 CONECT 96 33 CONECT 97 33 CONECT 98 34 CONECT 99 35 CONECT 100 36 CONECT 101 38 CONECT 102 38 CONECT 103 38 CONECT 104 40 CONECT 105 41 CONECT 106 41 CONECT 107 42 CONECT 108 43 CONECT 109 45 CONECT 110 45 CONECT 111 45 CONECT 112 46 CONECT 113 47 MASTER 0 0 0 0 0 0 0 0 113 0 234 0 END SMILES for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)[H]O[C@@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@@]3([H])C([H])([H])[C@@]([H])(O[C@@]4(O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])=C4[H])C([H])([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]2(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3/b12-11-,25-14-,28-13-/t23-,24+,26+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,40+,41-/m1/s1 3D Structure for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H62O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.9370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.43430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'S,2R,4'R,5S,6S,7'R,9'S,10'Z,12'Z,14'S,15'R,16'Z,19'S)-6-[(2R)-butan-2-yl]-7',9'-dihydroxy-15'-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'S,2R,4'R,5S,6S,7'R,9'S,10'Z,12'Z,14'S,15'R,16'Z,19'S)-6-[(2R)-butan-2-yl]-7',9'-dihydroxy-15'-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C1OC2(CC3CC(C\C=C(C)/C(OC4CC(OC)C(O)C(C)O4)C(C)\C=C/C=C(C)\C4(O)CC(O)C(C)=CC4C(=O)O3)O2)C=CC1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3/b12-11-,25-14-,28-13- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FNONCEYEEZGWOE-PIJYGZGWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443914 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|