Showing NP-Card for (22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid (NP0015064)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:11:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid is found in Ganoderma lucidum and Ganoderma sp. BCC 16642. It was first documented in 2016 (PMID: 26716912). Based on a literature review very few articles have been published on (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)Mrv1652307042107093D 99102 0 0 0 0 999 V2000 -7.3410 3.1063 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 2.6103 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 3.2766 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 1.4194 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 0.8786 0.6769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3961 -0.4617 1.3718 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0996 -0.2775 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 -0.8617 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -1.7231 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 -0.6901 4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5232 0.0262 5.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 -1.3373 4.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 0.6816 -0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7157 2.0462 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -0.0541 -0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1010 -0.1310 -2.3615 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7819 -0.9423 -2.3755 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2068 -2.2747 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.9224 -3.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -4.3383 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -2.3213 -4.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -0.7185 -1.0261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2727 -2.0318 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -0.1867 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 0.2891 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.3675 1.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8073 0.2020 1.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1218 0.3530 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6100 1.7009 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.7926 0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8881 2.2615 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 0.6550 1.7522 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3594 -0.5614 1.9726 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4949 -0.6964 1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7556 -0.4200 1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.3011 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -0.8249 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 -2.4651 1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 0.0157 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8957 -0.8073 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 1.3686 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.0224 -0.5591 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3960 0.2173 -1.9906 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9843 -0.2270 -2.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9936 -1.5819 -2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4614 4.1693 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 3.0019 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0709 2.4939 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 1.6019 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.9152 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -1.1118 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 0.3482 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 -2.0642 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -1.1531 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 -2.6367 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3007 -2.3282 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 0.0847 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 2.2614 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.8722 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 2.0843 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -1.1154 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.8304 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -0.6134 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -0.6396 -3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -4.2339 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -4.8056 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.9159 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -2.2678 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -2.0916 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.8969 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.3159 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.4441 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.7645 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 0.9962 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 2.2560 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.5983 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 2.2795 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 2.8130 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 2.4783 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7504 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 1.6023 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 0.6055 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -1.4412 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -0.4986 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.7772 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.3384 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 0.2736 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1242 -1.0211 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -1.7358 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -0.1936 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -1.1198 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.9575 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 1.8792 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 1.2582 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -1.1007 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 1.2217 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -0.4669 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 0.3419 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.7425 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 25 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 34 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 28 15 1 0 0 0 0 42 30 1 0 0 0 0 28 22 1 0 0 0 0 44 24 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 5 49 1 1 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 1 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 6 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 6 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 42 95 1 1 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 6 0 0 0 45 99 1 0 0 0 0 M END 3D MOL for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)RDKit 3D 99102 0 0 0 0 0 0 0 0999 V2000 -7.3410 3.1063 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 2.6103 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 3.2766 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 1.4194 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 0.8786 0.6769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3961 -0.4617 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -0.2775 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 -0.8617 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -1.7231 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 -0.6901 4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5232 0.0262 5.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 -1.3373 4.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 0.6816 -0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7157 2.0462 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -0.0541 -0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1010 -0.1310 -2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -0.9423 -2.3755 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2068 -2.2747 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.9224 -3.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -4.3383 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -2.3213 -4.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -0.7185 -1.0261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2727 -2.0318 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -0.1867 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 0.2891 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.3675 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 0.2020 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 0.3530 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6100 1.7009 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.7926 0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8881 2.2615 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 0.6550 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -0.5614 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 -0.6964 1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7556 -0.4200 1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.3011 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -0.8249 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 -2.4651 1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 0.0157 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8957 -0.8073 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 1.3686 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.0224 -0.5591 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3960 0.2173 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -0.2270 -2.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9936 -1.5819 -2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4614 4.1693 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 3.0019 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0709 2.4939 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 1.6019 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.9152 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -1.1118 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 0.3482 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 -2.0642 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -1.1531 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 -2.6367 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3007 -2.3282 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 0.0847 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 2.2614 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.8722 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 2.0843 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -1.1154 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.8304 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -0.6134 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -0.6396 -3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -4.2339 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -4.8056 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.9159 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -2.2678 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -2.0916 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.8969 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.3159 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.4441 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.7645 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 0.9962 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 2.2560 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.5983 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 2.2795 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 2.8130 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 2.4783 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7504 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 1.6023 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 0.6055 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -1.4412 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -0.4986 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.7772 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.3384 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 0.2736 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1242 -1.0211 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -1.7358 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -0.1936 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -1.1198 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.9575 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 1.8792 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 1.2582 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -1.1007 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 1.2217 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -0.4669 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 0.3419 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.7425 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 17 22 1 0 22 23 1 1 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 6 25 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 34 39 1 0 39 40 1 6 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 28 15 1 0 42 30 1 0 28 22 1 0 44 24 1 0 1 46 1 0 1 47 1 0 1 48 1 0 5 49 1 1 6 50 1 0 6 51 1 0 7 52 1 0 9 53 1 0 9 54 1 0 9 55 1 0 12 56 1 0 13 57 1 6 14 58 1 0 14 59 1 0 14 60 1 0 15 61 1 1 16 62 1 0 16 63 1 0 17 64 1 6 20 65 1 0 20 66 1 0 20 67 1 0 23 68 1 0 23 69 1 0 23 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 31 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 6 37 86 1 0 37 87 1 0 37 88 1 0 40 89 1 0 40 90 1 0 40 91 1 0 41 92 1 0 41 93 1 0 41 94 1 0 42 95 1 1 43 96 1 0 43 97 1 0 44 98 1 6 45 99 1 0 M END 3D SDF for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)Mrv1652307042107093D 99102 0 0 0 0 999 V2000 -7.3410 3.1063 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 2.6103 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 3.2766 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 1.4194 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 0.8786 0.6769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3961 -0.4617 1.3718 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0996 -0.2775 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 -0.8617 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -1.7231 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 -0.6901 4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5232 0.0262 5.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 -1.3373 4.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 0.6816 -0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7157 2.0462 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -0.0541 -0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1010 -0.1310 -2.3615 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7819 -0.9423 -2.3755 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2068 -2.2747 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.9224 -3.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -4.3383 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -2.3213 -4.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -0.7185 -1.0261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2727 -2.0318 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -0.1867 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 0.2891 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.3675 1.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8073 0.2020 1.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1218 0.3530 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6100 1.7009 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.7926 0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8881 2.2615 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 0.6550 1.7522 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3594 -0.5614 1.9726 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4949 -0.6964 1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7556 -0.4200 1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.3011 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -0.8249 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 -2.4651 1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 0.0157 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8957 -0.8073 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 1.3686 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.0224 -0.5591 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3960 0.2173 -1.9906 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9843 -0.2270 -2.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9936 -1.5819 -2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4614 4.1693 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 3.0019 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0709 2.4939 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 1.6019 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.9152 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -1.1118 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 0.3482 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 -2.0642 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -1.1531 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 -2.6367 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3007 -2.3282 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 0.0847 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 2.2614 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.8722 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 2.0843 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -1.1154 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.8304 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -0.6134 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -0.6396 -3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -4.2339 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -4.8056 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.9159 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -2.2678 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -2.0916 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.8969 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.3159 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.4441 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.7645 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 0.9962 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 2.2560 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.5983 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 2.2795 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 2.8130 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 2.4783 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7504 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 1.6023 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 0.6055 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -1.4412 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -0.4986 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.7772 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.3384 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 0.2736 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1242 -1.0211 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -1.7358 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -0.1936 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -1.1198 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.9575 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 1.8792 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 1.2582 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -1.1007 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 1.2217 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -0.4669 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 0.3419 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.7425 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 25 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 34 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 28 15 1 0 0 0 0 42 30 1 0 0 0 0 28 22 1 0 0 0 0 44 24 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 5 49 1 1 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 1 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 6 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 6 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 42 95 1 1 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 6 0 0 0 45 99 1 0 0 0 0 M END > <DATABASE_ID> NP0015064 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26+,27-,28-,29-,30-,34+,35+,36-/m0/s1 > <INCHI_KEY> CJPRYGHXZADIKU-AYBHNRCBSA-N > <FORMULA> C36H54O9 > <MOLECULAR_WEIGHT> 630.819 > <EXACT_MASS> 630.376783319 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 71.3977227010709 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 5.35 > <JCHEM_LOGP> 4.4513544199999995 > <ALOGPS_LOGS> -5.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.57359184052629 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.416203710897265 > <JCHEM_PKA_STRONGEST_BASIC> -2.9853109289670208 > <JCHEM_POLAR_SURFACE_AREA> 136.43 > <JCHEM_REFRACTIVITY> 168.33990000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.10e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)RDKit 3D 99102 0 0 0 0 0 0 0 0999 V2000 -7.3410 3.1063 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 2.6103 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 3.2766 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 1.4194 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 0.8786 0.6769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3961 -0.4617 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -0.2775 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 -0.8617 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -1.7231 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 -0.6901 4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5232 0.0262 5.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 -1.3373 4.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 0.6816 -0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7157 2.0462 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -0.0541 -0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1010 -0.1310 -2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -0.9423 -2.3755 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2068 -2.2747 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.9224 -3.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -4.3383 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -2.3213 -4.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -0.7185 -1.0261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2727 -2.0318 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -0.1867 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 0.2891 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.3675 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 0.2020 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 0.3530 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6100 1.7009 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.7926 0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8881 2.2615 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 0.6550 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -0.5614 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 -0.6964 1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7556 -0.4200 1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.3011 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -0.8249 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 -2.4651 1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 0.0157 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8957 -0.8073 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 1.3686 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.0224 -0.5591 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3960 0.2173 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -0.2270 -2.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9936 -1.5819 -2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4614 4.1693 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 3.0019 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0709 2.4939 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 1.6019 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.9152 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -1.1118 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 0.3482 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 -2.0642 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -1.1531 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 -2.6367 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3007 -2.3282 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 0.0847 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 2.2614 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.8722 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 2.0843 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -1.1154 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.8304 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -0.6134 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -0.6396 -3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -4.2339 -4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -4.8056 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.9159 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -2.2678 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -2.0916 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.8969 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.3159 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.4441 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.7645 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 0.9962 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 2.2560 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.5983 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 2.2795 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 2.8130 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 2.4783 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7504 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 1.6023 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 0.6055 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -1.4412 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -0.4986 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.7772 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.3384 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 0.2736 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1242 -1.0211 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -1.7358 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -0.1936 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -1.1198 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.9575 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 1.8792 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 1.2582 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -1.1007 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 1.2217 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -0.4669 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 0.3419 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.7425 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 17 22 1 0 22 23 1 1 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 6 25 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 34 39 1 0 39 40 1 6 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 28 15 1 0 42 30 1 0 28 22 1 0 44 24 1 0 1 46 1 0 1 47 1 0 1 48 1 0 5 49 1 1 6 50 1 0 6 51 1 0 7 52 1 0 9 53 1 0 9 54 1 0 9 55 1 0 12 56 1 0 13 57 1 6 14 58 1 0 14 59 1 0 14 60 1 0 15 61 1 1 16 62 1 0 16 63 1 0 17 64 1 6 20 65 1 0 20 66 1 0 20 67 1 0 23 68 1 0 23 69 1 0 23 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 31 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 6 37 86 1 0 37 87 1 0 37 88 1 0 40 89 1 0 40 90 1 0 40 91 1 0 41 92 1 0 41 93 1 0 41 94 1 0 42 95 1 1 43 96 1 0 43 97 1 0 44 98 1 6 45 99 1 0 M END PDB for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)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 -7.341 3.106 0.697 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.962 2.610 0.971 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.185 3.277 1.675 0.00 0.00 O+0 HETATM 4 O UNK 0 -5.553 1.419 0.447 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.219 0.879 0.677 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.396 -0.462 1.372 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.100 -0.278 2.651 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.257 -0.862 2.910 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.832 -1.723 1.849 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.963 -0.690 4.167 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.523 0.026 5.099 0.00 0.00 O+0 HETATM 12 O UNK 0 -8.171 -1.337 4.359 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.663 0.682 -0.711 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.716 2.046 -1.363 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.421 -0.054 -0.849 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.101 -0.131 -2.361 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.782 -0.942 -2.376 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.207 -2.275 -2.607 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.861 -2.922 -3.769 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.290 -4.338 -4.050 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.169 -2.321 -4.624 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.225 -0.719 -1.026 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.273 -2.032 -0.283 0.00 0.00 C+0 HETATM 24 C UNK 0 1.149 -0.187 -0.946 0.00 0.00 C+0 HETATM 25 C UNK 0 1.535 0.289 0.233 0.00 0.00 C+0 HETATM 26 C UNK 0 0.664 0.368 1.409 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.807 0.202 1.108 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.122 0.353 -0.349 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.610 1.701 -0.789 0.00 0.00 C+0 HETATM 30 C UNK 0 2.959 0.793 0.382 0.00 0.00 C+0 HETATM 31 C UNK 0 2.888 2.261 0.027 0.00 0.00 C+0 HETATM 32 C UNK 0 3.504 0.655 1.752 0.00 0.00 C+0 HETATM 33 C UNK 0 4.359 -0.561 1.973 0.00 0.00 C+0 HETATM 34 C UNK 0 5.495 -0.696 1.002 0.00 0.00 C+0 HETATM 35 O UNK 0 6.756 -0.420 1.556 0.00 0.00 O+0 HETATM 36 C UNK 0 7.787 -1.301 1.716 0.00 0.00 C+0 HETATM 37 C UNK 0 9.061 -0.825 2.329 0.00 0.00 C+0 HETATM 38 O UNK 0 7.600 -2.465 1.337 0.00 0.00 O+0 HETATM 39 C UNK 0 5.264 0.016 -0.310 0.00 0.00 C+0 HETATM 40 C UNK 0 5.896 -0.807 -1.445 0.00 0.00 C+0 HETATM 41 C UNK 0 5.870 1.369 -0.374 0.00 0.00 C+0 HETATM 42 C UNK 0 3.782 -0.022 -0.559 0.00 0.00 C+0 HETATM 43 C UNK 0 3.396 0.217 -1.991 0.00 0.00 C+0 HETATM 44 C UNK 0 1.984 -0.227 -2.162 0.00 0.00 C+0 HETATM 45 O UNK 0 1.994 -1.582 -2.574 0.00 0.00 O+0 HETATM 46 H UNK 0 -7.461 4.169 0.971 0.00 0.00 H+0 HETATM 47 H UNK 0 -7.600 3.002 -0.370 0.00 0.00 H+0 HETATM 48 H UNK 0 -8.071 2.494 1.268 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.720 1.602 1.299 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.426 -0.915 1.536 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.955 -1.112 0.666 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.682 0.348 3.422 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.840 -2.064 2.151 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.980 -1.153 0.898 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.204 -2.637 1.682 0.00 0.00 H+0 HETATM 56 H UNK 0 -8.301 -2.328 4.173 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.453 0.085 -1.251 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.840 2.261 -1.434 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.378 2.872 -0.709 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.404 2.084 -2.403 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.619 -1.115 -0.582 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.851 0.830 -2.792 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.895 -0.613 -2.918 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.172 -0.640 -3.235 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.308 -4.234 -4.524 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.654 -4.806 -4.808 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.424 -4.916 -3.135 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.207 -2.268 0.213 0.00 0.00 H+0 HETATM 69 H UNK 0 0.610 -2.092 0.421 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.093 -2.897 -0.989 0.00 0.00 H+0 HETATM 71 H UNK 0 0.849 1.316 1.956 0.00 0.00 H+0 HETATM 72 H UNK 0 0.993 -0.444 2.123 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.140 -0.765 1.553 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.351 0.996 1.653 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.268 2.256 -1.465 0.00 0.00 H+0 HETATM 76 H UNK 0 0.352 1.598 -1.383 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.312 2.280 0.107 0.00 0.00 H+0 HETATM 78 H UNK 0 3.761 2.813 0.443 0.00 0.00 H+0 HETATM 79 H UNK 0 2.774 2.478 -1.030 0.00 0.00 H+0 HETATM 80 H UNK 0 2.000 2.750 0.528 0.00 0.00 H+0 HETATM 81 H UNK 0 4.056 1.602 2.031 0.00 0.00 H+0 HETATM 82 H UNK 0 2.674 0.606 2.481 0.00 0.00 H+0 HETATM 83 H UNK 0 3.680 -1.441 1.964 0.00 0.00 H+0 HETATM 84 H UNK 0 4.756 -0.499 3.008 0.00 0.00 H+0 HETATM 85 H UNK 0 5.542 -1.777 0.733 0.00 0.00 H+0 HETATM 86 H UNK 0 9.923 -1.338 1.842 0.00 0.00 H+0 HETATM 87 H UNK 0 9.212 0.274 2.116 0.00 0.00 H+0 HETATM 88 H UNK 0 9.124 -1.021 3.402 0.00 0.00 H+0 HETATM 89 H UNK 0 5.334 -1.736 -1.628 0.00 0.00 H+0 HETATM 90 H UNK 0 6.066 -0.194 -2.340 0.00 0.00 H+0 HETATM 91 H UNK 0 6.906 -1.120 -1.080 0.00 0.00 H+0 HETATM 92 H UNK 0 5.342 1.958 -1.146 0.00 0.00 H+0 HETATM 93 H UNK 0 5.962 1.879 0.600 0.00 0.00 H+0 HETATM 94 H UNK 0 6.920 1.258 -0.749 0.00 0.00 H+0 HETATM 95 H UNK 0 3.486 -1.101 -0.359 0.00 0.00 H+0 HETATM 96 H UNK 0 3.625 1.222 -2.371 0.00 0.00 H+0 HETATM 97 H UNK 0 4.061 -0.467 -2.599 0.00 0.00 H+0 HETATM 98 H UNK 0 1.577 0.342 -3.021 0.00 0.00 H+0 HETATM 99 H UNK 0 2.823 -1.742 -3.095 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 49 CONECT 6 5 7 50 51 CONECT 7 6 8 52 CONECT 8 7 9 10 CONECT 9 8 53 54 55 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 56 CONECT 13 5 14 15 57 CONECT 14 13 58 59 60 CONECT 15 13 16 28 61 CONECT 16 15 17 62 63 CONECT 17 16 18 22 64 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 65 66 67 CONECT 21 19 CONECT 22 17 23 24 28 CONECT 23 22 68 69 70 CONECT 24 22 25 44 CONECT 25 24 26 30 CONECT 26 25 27 71 72 CONECT 27 26 28 73 74 CONECT 28 27 29 15 22 CONECT 29 28 75 76 77 CONECT 30 25 31 32 42 CONECT 31 30 78 79 80 CONECT 32 30 33 81 82 CONECT 33 32 34 83 84 CONECT 34 33 35 39 85 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 86 87 88 CONECT 38 36 CONECT 39 34 40 41 42 CONECT 40 39 89 90 91 CONECT 41 39 92 93 94 CONECT 42 39 43 30 95 CONECT 43 42 44 96 97 CONECT 44 43 45 24 98 CONECT 45 44 99 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 5 CONECT 50 6 CONECT 51 6 CONECT 52 7 CONECT 53 9 CONECT 54 9 CONECT 55 9 CONECT 56 12 CONECT 57 13 CONECT 58 14 CONECT 59 14 CONECT 60 14 CONECT 61 15 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 20 CONECT 66 20 CONECT 67 20 CONECT 68 23 CONECT 69 23 CONECT 70 23 CONECT 71 26 CONECT 72 26 CONECT 73 27 CONECT 74 27 CONECT 75 29 CONECT 76 29 CONECT 77 29 CONECT 78 31 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 32 CONECT 83 33 CONECT 84 33 CONECT 85 34 CONECT 86 37 CONECT 87 37 CONECT 88 37 CONECT 89 40 CONECT 90 40 CONECT 91 40 CONECT 92 41 CONECT 93 41 CONECT 94 41 CONECT 95 42 CONECT 96 43 CONECT 97 43 CONECT 98 44 CONECT 99 45 MASTER 0 0 0 0 0 0 0 0 99 0 204 0 END 3D PDB for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)SMILES for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26+,27-,28-,29-,30-,34+,35+,36-/m0/s1 Structure for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)3D Structure for NP0015064 ((22S,24E)-7α-hydroxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H54O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 630.8190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 630.37678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25+,26+,27-,28-,29-,30-,34+,35+,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CJPRYGHXZADIKU-AYBHNRCBSA-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 | NPA021836 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58914574 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127032136 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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