Showing NP-Card for Ganoderic acid AP3 (NP0007838)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:24:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:58:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007838 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganoderic acid AP3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoderic acid AP3 is found in Ganoderma applanatum. It was first documented in 2008 (PMID: 18591828). Based on a literature review very few articles have been published on 6-hydroxy-6-[(2S,7R,11R,12S,14S,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007838 (Ganoderic acid AP3)Mrv1652307012119533D 80 83 0 0 0 0 999 V2000 7.4961 -1.5403 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 -0.1792 0.8225 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1312 0.3572 1.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4804 0.4937 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 1.1123 -1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.1108 -0.5458 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9716 0.7707 -0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0649 1.9628 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.2032 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.1072 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8840 -1.2683 0.4698 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4265 -1.6141 0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3599 -3.0102 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -0.9359 -0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2053 -1.7210 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.7410 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 0.4202 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 1.5651 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 2.7467 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.2423 -1.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4422 0.3922 -0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2936 1.0048 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 0.6871 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9068 1.3125 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 1.7081 -1.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7114 1.5000 -1.4793 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4484 0.8975 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3085 1.5000 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -0.5052 0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4920 -0.8747 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -1.4091 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -0.5951 -0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0109 -1.6185 0.8092 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5767 -1.8413 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -3.0237 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 0.6797 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9280 0.2920 -1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 1.9839 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -1.4509 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5067 -1.9839 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 -2.2202 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 -0.3218 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -0.3128 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 1.3799 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -0.4440 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -1.0307 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 1.7487 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.3584 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 2.8314 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 2.1426 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -0.5368 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.9438 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -2.1294 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -1.2982 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -3.3173 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -2.6008 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -2.1565 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.1866 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 2.1650 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.7317 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.5631 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.1282 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.8478 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 0.6089 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 1.9246 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 2.0390 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 2.7389 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 1.7491 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1442 2.4594 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6846 0.7936 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6117 -0.8204 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -1.9171 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 -0.1838 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -2.4024 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -1.5010 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 -0.9596 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -1.0060 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -1.3771 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -2.5676 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 2.7219 -0.3309 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 2 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 1 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 2 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 2 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 1 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 6 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 1 0 0 0 13 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 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 6 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 38 80 1 0 0 0 0 M END 3D MOL for NP0007838 (Ganoderic acid AP3)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 7.4961 -1.5403 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 -0.1792 0.8225 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1312 0.3572 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 0.4937 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 1.1123 -1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.1108 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 0.7707 -0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0649 1.9628 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.2032 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.1072 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8840 -1.2683 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 -1.6141 0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3599 -3.0102 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -0.9359 -0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2053 -1.7210 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.7410 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 0.4202 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 1.5651 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 2.7467 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.2423 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.3922 -0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2936 1.0048 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 0.6871 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9068 1.3125 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 1.7081 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 1.5000 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 0.8975 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3085 1.5000 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -0.5052 0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4920 -0.8747 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -1.4091 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -0.5951 -0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0109 -1.6185 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -1.8413 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -3.0237 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 0.6797 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9280 0.2920 -1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 1.9839 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -1.4509 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5067 -1.9839 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 -2.2202 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 -0.3218 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -0.3128 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 1.3799 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -0.4440 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -1.0307 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 1.7487 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.3584 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 2.8314 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 2.1426 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -0.5368 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.9438 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -2.1294 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -1.2982 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -3.3173 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -2.6008 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -2.1565 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.1866 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 2.1650 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.7317 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.5631 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.1282 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.8478 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 0.6089 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 1.9246 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 2.0390 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 2.7389 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 1.7491 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1442 2.4594 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6846 0.7936 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6117 -0.8204 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -1.9171 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 -0.1838 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -2.4024 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -1.5010 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 -0.9596 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -1.0060 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -1.3771 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -2.5676 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 2.7219 -0.3309 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 2 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 1 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 2 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 2 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 1 3 43 1 0 3 44 1 0 6 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 10 51 1 6 11 52 1 0 11 53 1 0 12 54 1 1 13 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 30 71 1 0 30 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 31 76 1 0 32 77 1 6 33 78 1 0 33 79 1 0 38 80 1 0 M END 3D SDF for NP0007838 (Ganoderic acid AP3)Mrv1652307012119533D 80 83 0 0 0 0 999 V2000 7.4961 -1.5403 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 -0.1792 0.8225 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1312 0.3572 1.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4804 0.4937 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 1.1123 -1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.1108 -0.5458 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9716 0.7707 -0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0649 1.9628 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.2032 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.1072 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8840 -1.2683 0.4698 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4265 -1.6141 0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3599 -3.0102 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -0.9359 -0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2053 -1.7210 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.7410 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 0.4202 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 1.5651 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 2.7467 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.2423 -1.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4422 0.3922 -0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2936 1.0048 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 0.6871 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9068 1.3125 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 1.7081 -1.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7114 1.5000 -1.4793 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4484 0.8975 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3085 1.5000 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -0.5052 0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4920 -0.8747 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -1.4091 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -0.5951 -0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0109 -1.6185 0.8092 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5767 -1.8413 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -3.0237 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 0.6797 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9280 0.2920 -1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 1.9839 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -1.4509 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5067 -1.9839 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 -2.2202 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 -0.3218 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -0.3128 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 1.3799 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -0.4440 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -1.0307 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 1.7487 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.3584 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 2.8314 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 2.1426 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -0.5368 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.9438 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -2.1294 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -1.2982 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -3.3173 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -2.6008 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -2.1565 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.1866 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 2.1650 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.7317 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.5631 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.1282 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.8478 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 0.6089 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 1.9246 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 2.0390 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 2.7389 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 1.7491 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1442 2.4594 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6846 0.7936 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6117 -0.8204 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -1.9171 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 -0.1838 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -2.4024 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -1.5010 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 -0.9596 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -1.0060 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -1.3771 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -2.5676 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 2.7219 -0.3309 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 2 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 1 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 2 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 2 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 1 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 6 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 1 0 0 0 13 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 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 6 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > <DATABASE_ID> NP0007838 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O8/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/h15,19-20,22,35,38H,8-14H2,1-7H3,(H,36,37)/t15-,19+,20+,22+,27+,28-,29+,30+/m1/s1 > <INCHI_KEY> INRKRFBQMVZPSW-UPPFNHCMSA-N > <FORMULA> C30H42O8 > <MOLECULAR_WEIGHT> 530.658 > <EXACT_MASS> 530.287968312 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 57.55545071205874 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,6S)-6-hydroxy-6-[(2S,7R,11R,12S,14S,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid > <ALOGPS_LOGP> 3.14 > <JCHEM_LOGP> 2.7076098450000003 > <ALOGPS_LOGS> -4.32 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.28555617811293 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.246692107644489 > <JCHEM_PKA_STRONGEST_BASIC> -2.974308420559483 > <JCHEM_POLAR_SURFACE_AREA> 146.03999999999996 > <JCHEM_REFRACTIVITY> 139.63510000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.56e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,6S)-6-hydroxy-6-[(2S,7R,11R,12S,14S,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007838 (Ganoderic acid AP3)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 7.4961 -1.5403 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 -0.1792 0.8225 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1312 0.3572 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 0.4937 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 1.1123 -1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.1108 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 0.7707 -0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0649 1.9628 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.2032 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.1072 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8840 -1.2683 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 -1.6141 0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3599 -3.0102 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -0.9359 -0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2053 -1.7210 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.7410 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 0.4202 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 1.5651 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 2.7467 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.2423 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.3922 -0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2936 1.0048 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 0.6871 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9068 1.3125 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 1.7081 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 1.5000 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 0.8975 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3085 1.5000 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -0.5052 0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4920 -0.8747 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -1.4091 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -0.5951 -0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0109 -1.6185 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -1.8413 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -3.0237 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 0.6797 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9280 0.2920 -1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 1.9839 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -1.4509 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5067 -1.9839 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 -2.2202 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 -0.3218 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -0.3128 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 1.3799 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -0.4440 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -1.0307 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 1.7487 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.3584 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 2.8314 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 2.1426 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -0.5368 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.9438 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -2.1294 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -1.2982 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -3.3173 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -2.6008 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -2.1565 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.1866 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 2.1650 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.7317 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.5631 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.1282 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.8478 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 0.6089 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 1.9246 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 2.0390 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 2.7389 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 1.7491 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1442 2.4594 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6846 0.7936 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6117 -0.8204 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -1.9171 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 -0.1838 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -2.4024 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -1.5010 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 -0.9596 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -1.0060 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -1.3771 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -2.5676 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 2.7219 -0.3309 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 2 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 1 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 2 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 2 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 1 3 43 1 0 3 44 1 0 6 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 10 51 1 6 11 52 1 0 11 53 1 0 12 54 1 1 13 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 30 71 1 0 30 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 31 76 1 0 32 77 1 6 33 78 1 0 33 79 1 0 38 80 1 0 M END PDB for NP0007838 (Ganoderic acid AP3)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 7.496 -1.540 0.144 0.00 0.00 C+0 HETATM 2 C UNK 0 7.540 -0.179 0.823 0.00 0.00 C+0 HETATM 3 C UNK 0 6.131 0.357 1.024 0.00 0.00 C+0 HETATM 4 C UNK 0 5.480 0.494 -0.306 0.00 0.00 C+0 HETATM 5 O UNK 0 6.067 1.112 -1.169 0.00 0.00 O+0 HETATM 6 C UNK 0 4.176 -0.111 -0.546 0.00 0.00 C+0 HETATM 7 C UNK 0 2.972 0.771 -0.285 0.00 0.00 C+0 HETATM 8 C UNK 0 3.065 1.963 -1.175 0.00 0.00 C+0 HETATM 9 O UNK 0 3.088 1.203 1.032 0.00 0.00 O+0 HETATM 10 C UNK 0 1.781 -0.107 -0.529 0.00 0.00 C+0 HETATM 11 C UNK 0 1.884 -1.268 0.470 0.00 0.00 C+0 HETATM 12 C UNK 0 0.427 -1.614 0.838 0.00 0.00 C+0 HETATM 13 O UNK 0 0.360 -3.010 0.818 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.351 -0.936 -0.237 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.205 -1.721 -1.512 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.778 -0.741 -0.010 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.342 0.420 -0.254 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.556 1.565 -0.759 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.951 2.747 -0.756 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.209 1.242 -1.298 0.00 0.00 C+0 HETATM 21 C UNK 0 0.442 0.392 -0.282 0.00 0.00 C+0 HETATM 22 C UNK 0 0.294 1.005 1.080 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.788 0.687 -0.053 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.907 1.313 1.331 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.286 1.708 -1.046 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.711 1.500 -1.479 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.448 0.898 -0.341 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.309 1.500 0.235 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.018 -0.505 0.007 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.492 -0.875 1.384 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.687 -1.409 -1.010 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.539 -0.595 -0.155 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.011 -1.619 0.809 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.577 -1.841 0.476 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.165 -3.024 0.654 0.00 0.00 O+0 HETATM 36 C UNK 0 8.384 0.680 -0.017 0.00 0.00 C+0 HETATM 37 O UNK 0 8.928 0.292 -1.104 0.00 0.00 O+0 HETATM 38 O UNK 0 8.621 1.984 0.363 0.00 0.00 O+0 HETATM 39 H UNK 0 7.249 -1.451 -0.931 0.00 0.00 H+0 HETATM 40 H UNK 0 8.507 -1.984 0.243 0.00 0.00 H+0 HETATM 41 H UNK 0 6.776 -2.220 0.613 0.00 0.00 H+0 HETATM 42 H UNK 0 7.983 -0.322 1.817 0.00 0.00 H+0 HETATM 43 H UNK 0 5.591 -0.313 1.694 0.00 0.00 H+0 HETATM 44 H UNK 0 6.249 1.380 1.449 0.00 0.00 H+0 HETATM 45 H UNK 0 4.053 -0.444 -1.621 0.00 0.00 H+0 HETATM 46 H UNK 0 4.004 -1.031 0.065 0.00 0.00 H+0 HETATM 47 H UNK 0 2.911 1.749 -2.232 0.00 0.00 H+0 HETATM 48 H UNK 0 4.123 2.358 -1.096 0.00 0.00 H+0 HETATM 49 H UNK 0 2.461 2.831 -0.796 0.00 0.00 H+0 HETATM 50 H UNK 0 3.388 2.143 1.071 0.00 0.00 H+0 HETATM 51 H UNK 0 1.925 -0.537 -1.543 0.00 0.00 H+0 HETATM 52 H UNK 0 2.438 -0.944 1.362 0.00 0.00 H+0 HETATM 53 H UNK 0 2.341 -2.129 -0.019 0.00 0.00 H+0 HETATM 54 H UNK 0 0.182 -1.298 1.870 0.00 0.00 H+0 HETATM 55 H UNK 0 1.134 -3.317 1.355 0.00 0.00 H+0 HETATM 56 H UNK 0 0.444 -2.601 -1.340 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.191 -2.156 -1.859 0.00 0.00 H+0 HETATM 58 H UNK 0 0.198 -1.187 -2.364 0.00 0.00 H+0 HETATM 59 H UNK 0 0.317 2.165 -1.584 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.422 0.732 -2.282 0.00 0.00 H+0 HETATM 61 H UNK 0 1.000 0.563 1.833 0.00 0.00 H+0 HETATM 62 H UNK 0 0.407 2.128 1.043 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.711 0.848 1.531 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.753 0.609 2.147 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.820 1.925 1.403 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.042 2.039 1.384 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.270 2.739 -0.582 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.679 1.749 -1.974 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.144 2.459 -1.807 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.685 0.794 -2.356 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.612 -0.820 1.372 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.249 -1.917 1.580 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.093 -0.184 2.140 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.938 -2.402 -0.594 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.986 -1.501 -1.893 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.606 -0.960 -1.437 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.313 -1.006 -1.184 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.090 -1.377 1.861 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.592 -2.568 0.626 0.00 0.00 H+0 HETATM 80 H UNK 0 8.706 2.722 -0.331 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 CONECT 5 4 CONECT 6 4 7 45 46 CONECT 7 6 8 9 10 CONECT 8 7 47 48 49 CONECT 9 7 50 CONECT 10 7 11 21 51 CONECT 11 10 12 52 53 CONECT 12 11 13 14 54 CONECT 13 12 55 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 CONECT 28 27 CONECT 29 27 30 31 32 CONECT 30 29 71 72 73 CONECT 31 29 74 75 76 CONECT 32 29 33 23 77 CONECT 33 32 34 78 79 CONECT 34 33 35 16 CONECT 35 34 CONECT 36 2 37 38 CONECT 37 36 CONECT 38 36 80 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 3 CONECT 44 3 CONECT 45 6 CONECT 46 6 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 12 CONECT 55 13 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 30 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 31 CONECT 76 31 CONECT 77 32 CONECT 78 33 CONECT 79 33 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0007838 (Ganoderic acid AP3)[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] INCHI for NP0007838 (Ganoderic acid AP3)InChI=1S/C30H42O8/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/h15,19-20,22,35,38H,8-14H2,1-7H3,(H,36,37)/t15-,19+,20+,22+,27+,28-,29+,30+/m1/s1 3D Structure for NP0007838 (Ganoderic acid AP3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H42O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 530.6580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 530.28797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,6S)-6-hydroxy-6-[(2S,7R,11R,12S,14S,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,6S)-6-hydroxy-6-[(2S,7R,11R,12S,14S,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC(=O)CC(C)(O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O8/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/h15,19-20,22,35,38H,8-14H2,1-7H3,(H,36,37)/t15?,19-,20-,22-,27-,28+,29?,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | INRKRFBQMVZPSW-UPPFNHCMSA-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 | NPA018877 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441502 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101863399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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