Showing NP-Card for 23-hydroxyganoderic acid S (NP0009118)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:33:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:02:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009118 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 23-hydroxyganoderic acid S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4-Hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 23-hydroxyganoderic acid S is found in Ganoderma lucidum. It was first documented in 2010 (PMID: 20384295). Based on a literature review very few articles have been published on 4-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009118 (23-hydroxyganoderic acid S)Mrv1652307012120313D 80 83 0 0 0 0 999 V2000 7.3843 0.8059 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 1.7378 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 1.3470 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -0.0342 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8611 -0.7650 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 0.1466 -0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2378 -1.2468 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6215 -1.7898 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -1.3814 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7638 -0.9587 -2.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 -1.0576 -2.3158 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1935 -0.3249 -1.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0979 1.1389 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -0.6379 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.5060 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 -0.8038 -1.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4803 -0.7291 -0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5561 -0.9279 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9146 -2.2047 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 0.1903 1.8328 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5386 1.5599 1.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4460 1.7479 0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7124 2.1743 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 0.5424 -0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0645 0.8098 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 0.3961 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -1.0848 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.6636 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8498 0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7188 -0.7996 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9784 0.3835 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 3.0793 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 3.4455 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 3.9282 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 1.2163 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 -0.1632 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 0.7048 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.9807 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -0.4610 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 -1.6753 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 0.6080 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.8235 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.8287 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -2.5921 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -2.2487 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.9733 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -2.5014 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 0.0634 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -1.6704 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -0.4680 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -2.0974 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 1.5273 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 1.7636 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 1.2970 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -0.1681 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -0.1454 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -1.8342 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -1.5454 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -2.0425 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -3.0240 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -2.5585 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 0.0485 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 0.0946 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 1.7964 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.2723 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 2.5770 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 3.1441 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 1.3576 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -0.1019 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 1.5321 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.6170 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 1.2145 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 0.5016 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -2.0131 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -2.8497 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.8104 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 1.3226 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.1384 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 0.5574 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 4.1802 -0.6271 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 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 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 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 1 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 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 30 9 1 0 0 0 0 30 12 1 0 0 0 0 27 14 1 0 0 0 0 24 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 1 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 6 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 1 0 0 0 23 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 34 80 1 0 0 0 0 M END 3D MOL for NP0009118 (23-hydroxyganoderic acid S)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 7.3843 0.8059 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 1.7378 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 1.3470 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -0.0342 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8611 -0.7650 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 0.1466 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -1.2468 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6215 -1.7898 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -1.3814 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7638 -0.9587 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -1.0576 -2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -0.3249 -1.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0979 1.1389 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -0.6379 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.5060 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 -0.8038 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -0.7291 -0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5561 -0.9279 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9146 -2.2047 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 0.1903 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 1.5599 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 1.7479 0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7124 2.1743 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 0.5424 -0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0645 0.8098 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 0.3961 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -1.0848 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.6636 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8498 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -0.7996 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9784 0.3835 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 3.0793 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 3.4455 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 3.9282 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 1.2163 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 -0.1632 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 0.7048 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.9807 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -0.4610 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 -1.6753 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 0.6080 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.8235 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.8287 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -2.5921 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -2.2487 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.9733 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -2.5014 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 0.0634 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -1.6704 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -0.4680 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -2.0974 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 1.5273 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 1.7636 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 1.2970 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -0.1681 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -0.1454 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -1.8342 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -1.5454 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -2.0425 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -3.0240 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -2.5585 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 0.0485 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 0.0946 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 1.7964 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.2723 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 2.5770 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 3.1441 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 1.3576 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -0.1019 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 1.5321 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.6170 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 1.2145 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 0.5016 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -2.0131 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -2.8497 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.8104 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 1.3226 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.1384 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 0.5574 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 4.1802 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 6 24 26 1 0 18 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 1 2 32 1 0 32 33 2 0 32 34 1 0 30 9 1 0 30 12 1 0 27 14 1 0 24 17 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 1 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 6 8 44 1 0 8 45 1 0 8 46 1 0 9 47 1 6 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 13 52 1 0 13 53 1 0 13 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 6 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 1 23 67 1 0 25 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 26 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 31 77 1 0 31 78 1 0 31 79 1 0 34 80 1 0 M END 3D SDF for NP0009118 (23-hydroxyganoderic acid S)Mrv1652307012120313D 80 83 0 0 0 0 999 V2000 7.3843 0.8059 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 1.7378 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 1.3470 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -0.0342 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8611 -0.7650 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 0.1466 -0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2378 -1.2468 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6215 -1.7898 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -1.3814 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7638 -0.9587 -2.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 -1.0576 -2.3158 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1935 -0.3249 -1.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0979 1.1389 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -0.6379 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.5060 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 -0.8038 -1.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4803 -0.7291 -0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5561 -0.9279 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9146 -2.2047 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 0.1903 1.8328 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5386 1.5599 1.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4460 1.7479 0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7124 2.1743 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 0.5424 -0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0645 0.8098 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 0.3961 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -1.0848 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.6636 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8498 0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7188 -0.7996 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9784 0.3835 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 3.0793 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 3.4455 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 3.9282 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 1.2163 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 -0.1632 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 0.7048 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.9807 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -0.4610 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 -1.6753 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 0.6080 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.8235 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.8287 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -2.5921 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -2.2487 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.9733 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -2.5014 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 0.0634 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -1.6704 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -0.4680 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -2.0974 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 1.5273 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 1.7636 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 1.2970 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -0.1681 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -0.1454 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -1.8342 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -1.5454 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -2.0425 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -3.0240 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -2.5585 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 0.0485 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 0.0946 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 1.7964 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.2723 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 2.5770 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 3.1441 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 1.3576 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -0.1019 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 1.5321 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.6170 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 1.2145 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 0.5016 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -2.0131 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -2.8497 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.8104 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 1.3226 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.1384 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 0.5574 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 4.1802 -0.6271 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 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 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 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 1 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 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 30 9 1 0 0 0 0 30 12 1 0 0 0 0 27 14 1 0 0 0 0 24 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 1 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 6 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 1 0 0 0 23 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > <DATABASE_ID> NP0009118 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])[C@](C3=C([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,17-18,20-21,24-25,31-32H,9-10,12-16H2,1-7H3,(H,33,34)/b19-17+/t18-,20-,21+,24-,25-,28-,29+,30+/m1/s1 > <INCHI_KEY> BHPUPTSWPKUFML-UHFFFAOYSA-N > <FORMULA> C30H46O4 > <MOLECULAR_WEIGHT> 470.694 > <EXACT_MASS> 470.339609961 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 55.36948254177827 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,4R,6R)-4-hydroxy-6-[(2S,5R,7S,11R,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 6.35 > <JCHEM_LOGP> 5.305632396333334 > <ALOGPS_LOGS> -5.13 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.882269878878756 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.701699396930174 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785408899806133 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 138.89400000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.45e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,4R,6R)-4-hydroxy-6-[(2S,5R,7S,11R,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009118 (23-hydroxyganoderic acid S)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 7.3843 0.8059 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 1.7378 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 1.3470 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -0.0342 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8611 -0.7650 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 0.1466 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -1.2468 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6215 -1.7898 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -1.3814 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7638 -0.9587 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -1.0576 -2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -0.3249 -1.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0979 1.1389 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -0.6379 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.5060 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 -0.8038 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -0.7291 -0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5561 -0.9279 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9146 -2.2047 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 0.1903 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 1.5599 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 1.7479 0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7124 2.1743 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 0.5424 -0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0645 0.8098 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 0.3961 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -1.0848 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.6636 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8498 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -0.7996 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9784 0.3835 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 3.0793 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 3.4455 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 3.9282 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 1.2163 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 -0.1632 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 0.7048 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.9807 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -0.4610 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 -1.6753 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 0.6080 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.8235 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.8287 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -2.5921 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -2.2487 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.9733 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -2.5014 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 0.0634 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -1.6704 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -0.4680 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -2.0974 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 1.5273 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 1.7636 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 1.2970 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -0.1681 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -0.1454 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -1.8342 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -1.5454 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -2.0425 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -3.0240 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -2.5585 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 0.0485 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 0.0946 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 1.7964 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.2723 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 2.5770 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 3.1441 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 1.3576 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -0.1019 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 1.5321 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.6170 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 1.2145 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 0.5016 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -2.0131 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -2.8497 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.8104 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 1.3226 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.1384 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 0.5574 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 4.1802 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 6 24 26 1 0 18 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 1 2 32 1 0 32 33 2 0 32 34 1 0 30 9 1 0 30 12 1 0 27 14 1 0 24 17 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 1 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 6 8 44 1 0 8 45 1 0 8 46 1 0 9 47 1 6 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 13 52 1 0 13 53 1 0 13 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 6 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 1 23 67 1 0 25 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 26 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 31 77 1 0 31 78 1 0 31 79 1 0 34 80 1 0 M END PDB for NP0009118 (23-hydroxyganoderic acid S)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 7.384 0.806 1.529 0.00 0.00 C+0 HETATM 2 C UNK 0 6.855 1.738 0.504 0.00 0.00 C+0 HETATM 3 C UNK 0 5.905 1.347 -0.296 0.00 0.00 C+0 HETATM 4 C UNK 0 5.339 -0.034 -0.195 0.00 0.00 C+0 HETATM 5 O UNK 0 5.861 -0.765 -1.254 0.00 0.00 O+0 HETATM 6 C UNK 0 3.816 0.147 -0.345 0.00 0.00 C+0 HETATM 7 C UNK 0 3.238 -1.247 -0.245 0.00 0.00 C+0 HETATM 8 C UNK 0 3.622 -1.790 1.094 0.00 0.00 C+0 HETATM 9 C UNK 0 1.849 -1.381 -0.671 0.00 0.00 C+0 HETATM 10 C UNK 0 1.764 -0.959 -2.130 0.00 0.00 C+0 HETATM 11 C UNK 0 0.240 -1.058 -2.316 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.194 -0.325 -1.040 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.098 1.139 -1.343 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.617 -0.638 -0.836 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.471 -0.506 -1.845 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.890 -0.804 -1.692 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.480 -0.729 -0.344 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.556 -0.928 0.810 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.915 -2.205 1.582 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.590 0.190 1.833 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.539 1.560 1.242 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.446 1.748 0.067 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.712 2.174 -1.016 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.297 0.542 -0.224 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.064 0.810 -1.497 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.337 0.396 0.895 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.137 -1.085 0.422 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.302 -1.664 1.273 0.00 0.00 C+0 HETATM 29 C UNK 0 0.108 -1.850 0.958 0.00 0.00 C+0 HETATM 30 C UNK 0 0.719 -0.800 0.048 0.00 0.00 C+0 HETATM 31 C UNK 0 0.978 0.384 0.947 0.00 0.00 C+0 HETATM 32 C UNK 0 7.389 3.079 0.391 0.00 0.00 C+0 HETATM 33 O UNK 0 8.294 3.446 1.155 0.00 0.00 O+0 HETATM 34 O UNK 0 6.874 3.928 -0.577 0.00 0.00 O+0 HETATM 35 H UNK 0 8.334 1.216 1.930 0.00 0.00 H+0 HETATM 36 H UNK 0 7.579 -0.163 0.993 0.00 0.00 H+0 HETATM 37 H UNK 0 6.652 0.705 2.335 0.00 0.00 H+0 HETATM 38 H UNK 0 5.470 1.981 -1.072 0.00 0.00 H+0 HETATM 39 H UNK 0 5.573 -0.461 0.794 0.00 0.00 H+0 HETATM 40 H UNK 0 6.063 -1.675 -0.946 0.00 0.00 H+0 HETATM 41 H UNK 0 3.712 0.608 -1.346 0.00 0.00 H+0 HETATM 42 H UNK 0 3.510 0.824 0.472 0.00 0.00 H+0 HETATM 43 H UNK 0 3.853 -1.829 -1.004 0.00 0.00 H+0 HETATM 44 H UNK 0 2.969 -2.592 1.472 0.00 0.00 H+0 HETATM 45 H UNK 0 4.631 -2.249 1.017 0.00 0.00 H+0 HETATM 46 H UNK 0 3.777 -0.973 1.862 0.00 0.00 H+0 HETATM 47 H UNK 0 1.623 -2.501 -0.758 0.00 0.00 H+0 HETATM 48 H UNK 0 2.063 0.063 -2.329 0.00 0.00 H+0 HETATM 49 H UNK 0 2.272 -1.670 -2.802 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.004 -0.468 -3.199 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.090 -2.097 -2.333 0.00 0.00 H+0 HETATM 52 H UNK 0 0.892 1.527 -1.560 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.650 1.764 -0.580 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.701 1.297 -2.287 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.100 -0.168 -2.807 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.447 -0.145 -2.413 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.039 -1.834 -2.141 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.267 -1.545 -0.284 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.012 -2.042 2.651 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.210 -3.024 1.359 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.914 -2.559 1.202 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.394 0.049 2.593 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.644 0.095 2.450 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.470 1.796 0.980 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.771 2.272 2.080 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.159 2.577 0.330 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.791 3.144 -1.197 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.016 1.358 -1.214 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.423 -0.102 -1.986 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.551 1.532 -2.176 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.319 -0.617 1.337 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.253 1.214 1.638 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.386 0.502 0.487 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.664 -2.013 2.229 0.00 0.00 H+0 HETATM 75 H UNK 0 0.338 -2.850 0.519 0.00 0.00 H+0 HETATM 76 H UNK 0 0.670 -1.810 1.913 0.00 0.00 H+0 HETATM 77 H UNK 0 1.181 1.323 0.442 0.00 0.00 H+0 HETATM 78 H UNK 0 1.653 0.138 1.803 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.016 0.557 1.468 0.00 0.00 H+0 HETATM 80 H UNK 0 5.886 4.180 -0.627 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 32 CONECT 3 2 4 38 CONECT 4 3 5 6 39 CONECT 5 4 40 CONECT 6 4 7 41 42 CONECT 7 6 8 9 43 CONECT 8 7 44 45 46 CONECT 9 7 10 30 47 CONECT 10 9 11 48 49 CONECT 11 10 12 50 51 CONECT 12 11 13 14 30 CONECT 13 12 52 53 54 CONECT 14 12 15 27 CONECT 15 14 16 55 CONECT 16 15 17 56 57 CONECT 17 16 18 24 58 CONECT 18 17 19 20 27 CONECT 19 18 59 60 61 CONECT 20 18 21 62 63 CONECT 21 20 22 64 65 CONECT 22 21 23 24 66 CONECT 23 22 67 CONECT 24 22 25 26 17 CONECT 25 24 68 69 70 CONECT 26 24 71 72 73 CONECT 27 18 28 14 CONECT 28 27 29 74 CONECT 29 28 30 75 76 CONECT 30 29 31 9 12 CONECT 31 30 77 78 79 CONECT 32 2 33 34 CONECT 33 32 CONECT 34 32 80 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 4 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 13 CONECT 53 13 CONECT 54 13 CONECT 55 15 CONECT 56 16 CONECT 57 16 CONECT 58 17 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 25 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 26 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 31 CONECT 78 31 CONECT 79 31 CONECT 80 34 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0009118 (23-hydroxyganoderic acid S)[H]OC(=O)C(=C(/[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])[C@](C3=C([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0009118 (23-hydroxyganoderic acid S)InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,17-18,20-21,24-25,31-32H,9-10,12-16H2,1-7H3,(H,33,34)/b19-17+/t18-,20-,21+,24-,25-,28-,29+,30+/m1/s1 3D Structure for NP0009118 (23-hydroxyganoderic acid S) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H46O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 470.6940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 470.33961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,4R,6R)-4-hydroxy-6-[(2S,5R,7S,11R,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,4R,6R)-4-hydroxy-6-[(2S,5R,7S,11R,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC(O)C=C(C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,17-18,20-21,24-25,31-32H,9-10,12-16H2,1-7H3,(H,33,34) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BHPUPTSWPKUFML-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443870 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 75214752 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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