Showing NP-Card for 3beta,7beta,20,23xi-Tetrahydroxy-11,15-D (NP0005420)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:39:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta,7beta,20,23xi-Tetrahydroxy-11,15-D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta,7beta,20,23xi-Tetrahydroxy-11,15-D is found in Ganoderma applanatum. It was first documented in 2004 (PMID: 15270562). Based on a literature review very few articles have been published on 6-[(2S,5S,7R,9S,11R,14S,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-4,6-dihydroxy-2-methylheptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D)Mrv1652307012118023D 84 87 0 0 0 0 999 V2000 6.3441 2.7601 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 1.5594 0.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5196 0.4951 1.5062 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9543 -0.7856 0.9367 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7677 -1.6666 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -0.4815 0.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0770 -1.7344 -0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1792 -2.2964 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -2.6712 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -1.4750 -1.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2276 -2.7530 -1.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2127 -2.6779 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -3.5862 -0.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -1.2475 -1.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3524 -0.8060 -2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -0.7107 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 0.3277 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 1.1166 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.0650 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.7461 -0.7877 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7244 -0.7536 -0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3683 -1.0970 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.7098 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8486 -0.1486 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 2.1406 1.1718 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1789 2.6773 1.6298 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1983 2.4639 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3550 3.1700 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 0.9889 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0136 0.2836 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3583 0.8639 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 0.4200 -0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1559 -1.0416 -0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0194 -1.2907 -1.4199 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0264 -2.6124 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 1.1115 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.0967 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 0.7144 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 3.2793 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 3.3890 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 2.4079 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 1.9120 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.8530 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 0.2159 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -1.2044 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.2350 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.0656 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 0.2360 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -1.4114 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -2.9232 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 -2.7923 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -3.3042 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -0.8898 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -3.6600 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.7404 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.8445 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -1.5558 -3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 0.1435 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.1965 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 1.0142 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -1.6421 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -1.7763 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -0.1663 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -1.2306 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.1359 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 0.1034 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 2.2157 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 2.7639 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 2.2713 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 3.7749 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 2.8578 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 4.1289 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -0.7505 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 0.8481 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 0.1713 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 0.9775 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -0.1559 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 1.6072 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 0.9351 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.7200 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -1.2625 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -0.6515 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -2.7309 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 1.4006 0.2741 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 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 17 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 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 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 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 2 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 21 10 1 0 0 0 0 32 23 1 0 0 0 0 21 14 1 0 0 0 0 34 16 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 6 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 6 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 6 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 6 0 0 0 28 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 6 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 6 0 0 0 35 83 1 0 0 0 0 38 84 1 0 0 0 0 M END 3D MOL for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 6.3441 2.7601 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 1.5594 0.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5196 0.4951 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -0.7856 0.9367 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7677 -1.6666 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -0.4815 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -1.7344 -0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1792 -2.2964 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -2.6712 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -1.4750 -1.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2276 -2.7530 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -2.6779 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -3.5862 -0.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -1.2475 -1.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3524 -0.8060 -2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -0.7107 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 0.3277 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 1.1166 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.0650 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.7461 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -0.7536 -0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3683 -1.0970 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.7098 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8486 -0.1486 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 2.1406 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 2.6773 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 2.4639 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3550 3.1700 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 0.9889 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0136 0.2836 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3583 0.8639 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 0.4200 -0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1559 -1.0416 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 -1.2907 -1.4199 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0264 -2.6124 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 1.1115 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.0967 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 0.7144 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 3.2793 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 3.3890 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 2.4079 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 1.9120 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.8530 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 0.2159 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -1.2044 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.2350 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.0656 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 0.2360 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -1.4114 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -2.9232 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 -2.7923 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -3.3042 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -0.8898 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -3.6600 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.7404 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.8445 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -1.5558 -3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 0.1435 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.1965 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 1.0142 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -1.6421 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -1.7763 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -0.1663 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -1.2306 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.1359 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 0.1034 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 2.2157 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 2.7639 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 2.2713 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 3.7749 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 2.8578 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 4.1289 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -0.7505 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 0.8481 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 0.1713 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 0.9775 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -0.1559 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 1.6072 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 0.9351 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.7200 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -1.2625 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -0.6515 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -2.7309 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 1.4006 0.2741 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 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 1 17 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 2 36 1 0 36 37 2 0 36 38 1 0 21 10 1 0 32 23 1 0 21 14 1 0 34 16 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 6 3 43 1 0 3 44 1 0 4 45 1 6 5 46 1 0 6 47 1 0 6 48 1 0 8 49 1 0 8 50 1 0 8 51 1 0 9 52 1 0 10 53 1 6 11 54 1 0 11 55 1 0 15 56 1 0 15 57 1 0 15 58 1 0 20 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 22 63 1 0 24 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 27 71 1 6 28 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 32 79 1 6 33 80 1 0 33 81 1 0 34 82 1 6 35 83 1 0 38 84 1 0 M END 3D SDF for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D)Mrv1652307012118023D 84 87 0 0 0 0 999 V2000 6.3441 2.7601 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 1.5594 0.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5196 0.4951 1.5062 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9543 -0.7856 0.9367 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7677 -1.6666 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -0.4815 0.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0770 -1.7344 -0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1792 -2.2964 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -2.6712 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -1.4750 -1.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2276 -2.7530 -1.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2127 -2.6779 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -3.5862 -0.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -1.2475 -1.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3524 -0.8060 -2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -0.7107 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 0.3277 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 1.1166 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.0650 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.7461 -0.7877 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7244 -0.7536 -0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3683 -1.0970 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.7098 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8486 -0.1486 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 2.1406 1.1718 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1789 2.6773 1.6298 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1983 2.4639 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3550 3.1700 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 0.9889 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0136 0.2836 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3583 0.8639 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 0.4200 -0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1559 -1.0416 -0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0194 -1.2907 -1.4199 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0264 -2.6124 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 1.1115 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.0967 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 0.7144 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 3.2793 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 3.3890 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 2.4079 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 1.9120 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.8530 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 0.2159 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -1.2044 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.2350 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.0656 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 0.2360 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -1.4114 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -2.9232 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 -2.7923 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -3.3042 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -0.8898 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -3.6600 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.7404 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.8445 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -1.5558 -3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 0.1435 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.1965 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 1.0142 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -1.6421 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -1.7763 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -0.1663 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -1.2306 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.1359 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 0.1034 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 2.2157 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 2.7639 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 2.2713 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 3.7749 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 2.8578 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 4.1289 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -0.7505 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 0.8481 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 0.1713 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 0.9775 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -0.1559 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 1.6072 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 0.9351 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.7200 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -1.2625 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -0.6515 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -2.7309 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 1.4006 0.2741 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 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 17 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 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 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 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 2 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 21 10 1 0 0 0 0 32 23 1 0 0 0 0 21 14 1 0 0 0 0 34 16 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 6 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 6 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 6 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 6 0 0 0 28 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 6 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 6 0 0 0 35 83 1 0 0 0 0 38 84 1 0 0 0 0 M END > <DATABASE_ID> NP0005420 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[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] > <INCHI_IDENTIFIER> InChI=1S/C30H46O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15-17,19-21,31-32,34,38H,8-14H2,1-7H3,(H,36,37)/t15-,16-,17+,19+,20+,21+,27+,28-,29-,30+/m1/s1 > <INCHI_KEY> WVYAVOPFSOYOIJ-KWLYCBPTSA-N > <FORMULA> C30H46O8 > <MOLECULAR_WEIGHT> 534.69 > <EXACT_MASS> 534.319268441 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 58.35613194654117 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4R,6R)-6-[(2S,5S,7R,9S,11R,14S,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4,6-dihydroxy-2-methylheptanoic acid > <ALOGPS_LOGP> 2.31 > <JCHEM_LOGP> 1.7078798716666672 > <ALOGPS_LOGS> -3.70 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.2206023689496 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.301459121267287 > <JCHEM_PKA_STRONGEST_BASIC> -0.8070079858152429 > <JCHEM_POLAR_SURFACE_AREA> 152.35999999999999 > <JCHEM_REFRACTIVITY> 141.59590000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.06e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4R,6R)-6-[(2S,5S,7R,9S,11R,14S,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4,6-dihydroxy-2-methylheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 6.3441 2.7601 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 1.5594 0.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5196 0.4951 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -0.7856 0.9367 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7677 -1.6666 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -0.4815 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -1.7344 -0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1792 -2.2964 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -2.6712 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -1.4750 -1.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2276 -2.7530 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -2.6779 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -3.5862 -0.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -1.2475 -1.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3524 -0.8060 -2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -0.7107 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 0.3277 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 1.1166 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.0650 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.7461 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -0.7536 -0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3683 -1.0970 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.7098 0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8486 -0.1486 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 2.1406 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 2.6773 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 2.4639 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3550 3.1700 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 0.9889 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0136 0.2836 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3583 0.8639 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 0.4200 -0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1559 -1.0416 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 -1.2907 -1.4199 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0264 -2.6124 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 1.1115 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.0967 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 0.7144 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 3.2793 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 3.3890 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 2.4079 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 1.9120 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.8530 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 0.2159 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -1.2044 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.2350 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.0656 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 0.2360 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -1.4114 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -2.9232 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 -2.7923 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -3.3042 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -0.8898 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -3.6600 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.7404 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.8445 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -1.5558 -3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 0.1435 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.1965 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 1.0142 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -1.6421 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -1.7763 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -0.1663 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -1.2306 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.1359 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 0.1034 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 2.2157 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 2.7639 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 2.2713 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 3.7749 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 2.8578 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 4.1289 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -0.7505 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 0.8481 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 0.1713 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 0.9775 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -0.1559 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 1.6072 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 0.9351 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.7200 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -1.2625 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -0.6515 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -2.7309 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 1.4006 0.2741 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 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 1 17 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 2 36 1 0 36 37 2 0 36 38 1 0 21 10 1 0 32 23 1 0 21 14 1 0 34 16 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 6 3 43 1 0 3 44 1 0 4 45 1 6 5 46 1 0 6 47 1 0 6 48 1 0 8 49 1 0 8 50 1 0 8 51 1 0 9 52 1 0 10 53 1 6 11 54 1 0 11 55 1 0 15 56 1 0 15 57 1 0 15 58 1 0 20 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 22 63 1 0 24 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 27 71 1 6 28 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 32 79 1 6 33 80 1 0 33 81 1 0 34 82 1 6 35 83 1 0 38 84 1 0 M END PDB for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 6.344 2.760 1.253 0.00 0.00 C+0 HETATM 2 C UNK 0 5.780 1.559 0.495 0.00 0.00 C+0 HETATM 3 C UNK 0 5.520 0.495 1.506 0.00 0.00 C+0 HETATM 4 C UNK 0 4.954 -0.786 0.937 0.00 0.00 C+0 HETATM 5 O UNK 0 4.768 -1.667 1.975 0.00 0.00 O+0 HETATM 6 C UNK 0 3.686 -0.482 0.171 0.00 0.00 C+0 HETATM 7 C UNK 0 3.077 -1.734 -0.417 0.00 0.00 C+0 HETATM 8 C UNK 0 4.179 -2.296 -1.342 0.00 0.00 C+0 HETATM 9 O UNK 0 2.971 -2.671 0.597 0.00 0.00 O+0 HETATM 10 C UNK 0 1.844 -1.475 -1.203 0.00 0.00 C+0 HETATM 11 C UNK 0 1.228 -2.753 -1.756 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.213 -2.678 -1.289 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.848 -3.586 -0.916 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.492 -1.248 -1.450 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.352 -0.806 -2.899 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.747 -0.711 -0.943 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.706 0.328 -0.084 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.499 1.117 0.080 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.320 2.065 0.851 0.00 0.00 O+0 HETATM 20 C UNK 0 0.689 0.746 -0.788 0.00 0.00 C+0 HETATM 21 C UNK 0 0.724 -0.754 -0.610 0.00 0.00 C+0 HETATM 22 C UNK 0 0.368 -1.097 0.815 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.904 0.710 0.720 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.849 -0.149 1.970 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.840 2.141 1.172 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.179 2.677 1.630 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.198 2.464 0.535 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.355 3.170 0.747 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.400 0.989 0.334 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.014 0.284 1.485 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.358 0.864 -0.862 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.093 0.420 -0.135 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.156 -1.042 -0.437 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.019 -1.291 -1.420 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.026 -2.612 -1.717 0.00 0.00 O+0 HETATM 36 C UNK 0 6.842 1.111 -0.440 0.00 0.00 C+0 HETATM 37 O UNK 0 6.635 1.097 -1.681 0.00 0.00 O+0 HETATM 38 O UNK 0 8.059 0.714 0.118 0.00 0.00 O+0 HETATM 39 H UNK 0 7.065 3.279 0.619 0.00 0.00 H+0 HETATM 40 H UNK 0 5.484 3.389 1.567 0.00 0.00 H+0 HETATM 41 H UNK 0 6.843 2.408 2.176 0.00 0.00 H+0 HETATM 42 H UNK 0 4.879 1.912 -0.028 0.00 0.00 H+0 HETATM 43 H UNK 0 4.920 0.853 2.374 0.00 0.00 H+0 HETATM 44 H UNK 0 6.521 0.216 1.946 0.00 0.00 H+0 HETATM 45 H UNK 0 5.730 -1.204 0.253 0.00 0.00 H+0 HETATM 46 H UNK 0 4.524 -1.235 2.828 0.00 0.00 H+0 HETATM 47 H UNK 0 2.975 -0.066 0.948 0.00 0.00 H+0 HETATM 48 H UNK 0 3.917 0.236 -0.623 0.00 0.00 H+0 HETATM 49 H UNK 0 4.632 -1.411 -1.827 0.00 0.00 H+0 HETATM 50 H UNK 0 3.739 -2.923 -2.123 0.00 0.00 H+0 HETATM 51 H UNK 0 4.965 -2.792 -0.751 0.00 0.00 H+0 HETATM 52 H UNK 0 3.707 -3.304 0.652 0.00 0.00 H+0 HETATM 53 H UNK 0 2.185 -0.890 -2.109 0.00 0.00 H+0 HETATM 54 H UNK 0 1.724 -3.660 -1.430 0.00 0.00 H+0 HETATM 55 H UNK 0 1.183 -2.740 -2.859 0.00 0.00 H+0 HETATM 56 H UNK 0 0.636 -0.845 -3.317 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.968 -1.556 -3.481 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.904 0.144 -3.011 0.00 0.00 H+0 HETATM 59 H UNK 0 1.614 1.196 -0.469 0.00 0.00 H+0 HETATM 60 H UNK 0 0.510 1.014 -1.835 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.621 -1.642 0.887 0.00 0.00 H+0 HETATM 62 H UNK 0 1.071 -1.776 1.313 0.00 0.00 H+0 HETATM 63 H UNK 0 0.200 -0.166 1.439 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.781 -1.231 1.766 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.914 0.136 2.503 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.663 0.103 2.679 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.187 2.216 2.061 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.406 2.764 0.372 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.470 2.271 2.600 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.062 3.775 1.747 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.736 2.858 -0.404 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.160 4.129 0.523 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.612 -0.751 1.573 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.931 0.848 2.457 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.109 0.171 1.324 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.767 0.978 -1.793 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.788 -0.156 -0.811 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.178 1.607 -0.791 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.891 0.935 -1.125 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.183 -1.720 0.405 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.091 -1.262 -1.035 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.305 -0.652 -2.319 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.208 -2.731 -2.688 0.00 0.00 H+0 HETATM 84 H UNK 0 8.812 1.401 0.274 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 36 42 CONECT 3 2 4 43 44 CONECT 4 3 5 6 45 CONECT 5 4 46 CONECT 6 4 7 47 48 CONECT 7 6 8 9 10 CONECT 8 7 49 50 51 CONECT 9 7 52 CONECT 10 7 11 21 53 CONECT 11 10 12 54 55 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 21 CONECT 15 14 56 57 58 CONECT 16 14 17 34 CONECT 17 16 18 23 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 59 60 CONECT 21 20 22 10 14 CONECT 22 21 61 62 63 CONECT 23 17 24 25 32 CONECT 24 23 64 65 66 CONECT 25 23 26 67 68 CONECT 26 25 27 69 70 CONECT 27 26 28 29 71 CONECT 28 27 72 CONECT 29 27 30 31 32 CONECT 30 29 73 74 75 CONECT 31 29 76 77 78 CONECT 32 29 33 23 79 CONECT 33 32 34 80 81 CONECT 34 33 35 16 82 CONECT 35 34 83 CONECT 36 2 37 38 CONECT 37 36 CONECT 38 36 84 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 3 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 8 CONECT 50 8 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 15 CONECT 57 15 CONECT 58 15 CONECT 59 20 CONECT 60 20 CONECT 61 22 CONECT 62 22 CONECT 63 22 CONECT 64 24 CONECT 65 24 CONECT 66 24 CONECT 67 25 CONECT 68 25 CONECT 69 26 CONECT 70 26 CONECT 71 27 CONECT 72 28 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 35 CONECT 84 38 MASTER 0 0 0 0 0 0 0 0 84 0 174 0 END SMILES for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D)[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[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] INCHI for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D)InChI=1S/C30H46O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15-17,19-21,31-32,34,38H,8-14H2,1-7H3,(H,36,37)/t15-,16-,17+,19+,20+,21+,27+,28-,29-,30+/m1/s1 3D Structure for NP0005420 (3beta,7beta,20,23xi-Tetrahydroxy-11,15-D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H46O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 534.6900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 534.31927 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4R,6R)-6-[(2S,5S,7R,9S,11R,14S,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4,6-dihydroxy-2-methylheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4R,6R)-6-[(2S,5S,7R,9S,11R,14S,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4,6-dihydroxy-2-methylheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC(O)CC(C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15-17,19-21,31-32,34,38H,8-14H2,1-7H3,(H,36,37)/t15?,16?,17-,19-,20-,21-,27-,28+,29?,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WVYAVOPFSOYOIJ-KWLYCBPTSA-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 | NPA019660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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