Showing NP-Card for Ganoderic acid XL3 (NP0016134)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:11:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:21:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganoderic acid XL3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoderic acid XL3 is also known as ganoderate XL3. Ganoderic acid XL3 is found in Ganoderma. It was first documented in 2017 (PMID: 28152606). Based on a literature review very few articles have been published on Ganoderic acid XL3. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016134 (Ganoderic acid XL3)Mrv1652307042107133D 81 84 0 0 0 0 999 V2000 7.6712 0.4880 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 0.9395 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 0.4127 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 -0.6785 1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5521 -1.8781 0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2671 -1.6826 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9644 -3.0086 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0923 0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9190 -1.9643 1.6688 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6767 -1.1897 2.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0684 -1.1641 0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5845 -2.5089 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.2015 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -0.0372 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -0.5870 -1.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6436 -1.6839 -2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -0.9391 -1.4367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9816 -0.6126 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9083 0.9270 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.7224 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5830 2.0140 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -0.1060 -1.7106 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0881 0.5178 -1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8197 0.7177 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0347 1.3344 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 1.3722 0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0960 2.8807 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6835 0.9512 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 0.8224 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8092 1.4816 1.6390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7243 0.5081 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 0.2511 3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 2.0081 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 2.4005 -1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 2.6001 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 1.1134 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 0.4573 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -0.5410 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.7648 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -0.3740 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.9844 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -2.2700 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.6813 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -0.9429 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -3.7440 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -2.8763 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -3.5417 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -0.2106 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -2.9553 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -1.9409 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.7575 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -0.2119 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -3.0374 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -2.5110 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.2048 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.1953 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.7252 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.3416 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9843 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 1.3819 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 1.2468 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 1.2557 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 1.7603 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 2.6326 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 2.5569 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -0.0436 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.1573 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -0.1926 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 1.4457 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 -0.3178 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.9822 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 3.2894 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 3.3689 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 3.2592 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 0.6893 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 1.7445 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 0.0181 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.2435 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 1.6918 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 2.4160 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 3.5056 -1.6329 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 14 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 18 8 1 0 0 0 0 29 20 1 0 0 0 0 18 11 1 0 0 0 0 31 13 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 6 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 1 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 15 56 1 6 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 1 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 1 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 35 81 1 0 0 0 0 M END 3D MOL for NP0016134 (Ganoderic acid XL3)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 7.6712 0.4880 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 0.9395 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 0.4127 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 -0.6785 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -1.8781 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.6826 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9644 -3.0086 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0923 0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9190 -1.9643 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -1.1897 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -1.1641 0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5845 -2.5089 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.2015 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -0.0372 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -0.5870 -1.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6436 -1.6839 -2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -0.9391 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.6126 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9083 0.9270 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.7224 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5830 2.0140 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -0.1060 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 0.5178 -1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 0.7177 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0347 1.3344 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 1.3722 0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0960 2.8807 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6835 0.9512 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 0.8224 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8092 1.4816 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 0.5081 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 0.2511 3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 2.0081 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 2.4005 -1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 2.6001 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 1.1134 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 0.4573 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -0.5410 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.7648 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -0.3740 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.9844 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -2.2700 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.6813 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -0.9429 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -3.7440 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -2.8763 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -3.5417 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -0.2106 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -2.9553 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -1.9409 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.7575 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -0.2119 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -3.0374 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -2.5110 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.2048 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.1953 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.7252 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.3416 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9843 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 1.3819 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 1.2468 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 1.2557 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 1.7603 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 2.6326 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 2.5569 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -0.0436 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.1573 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -0.1926 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 1.4457 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 -0.3178 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.9822 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 3.2894 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 3.3689 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 3.2592 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 0.6893 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 1.7445 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 0.0181 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.2435 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 1.6918 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 2.4160 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 3.5056 -1.6329 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 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 6 14 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 2 33 1 0 33 34 2 0 33 35 1 0 18 8 1 0 29 20 1 0 18 11 1 0 31 13 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 6 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 1 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 12 53 1 0 12 54 1 0 12 55 1 0 15 56 1 6 16 57 1 0 17 58 1 0 17 59 1 0 19 60 1 0 19 61 1 0 19 62 1 0 21 63 1 0 21 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 23 68 1 0 23 69 1 0 24 70 1 1 25 71 1 0 27 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 1 30 79 1 0 30 80 1 0 35 81 1 0 M END 3D SDF for NP0016134 (Ganoderic acid XL3)Mrv1652307042107133D 81 84 0 0 0 0 999 V2000 7.6712 0.4880 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 0.9395 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 0.4127 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 -0.6785 1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5521 -1.8781 0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2671 -1.6826 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9644 -3.0086 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0923 0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9190 -1.9643 1.6688 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6767 -1.1897 2.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0684 -1.1641 0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5845 -2.5089 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.2015 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -0.0372 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -0.5870 -1.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6436 -1.6839 -2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -0.9391 -1.4367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9816 -0.6126 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9083 0.9270 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.7224 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5830 2.0140 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -0.1060 -1.7106 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0881 0.5178 -1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8197 0.7177 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0347 1.3344 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 1.3722 0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0960 2.8807 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6835 0.9512 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 0.8224 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8092 1.4816 1.6390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7243 0.5081 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 0.2511 3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 2.0081 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 2.4005 -1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 2.6001 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 1.1134 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 0.4573 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -0.5410 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.7648 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -0.3740 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.9844 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -2.2700 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.6813 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -0.9429 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -3.7440 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -2.8763 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -3.5417 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -0.2106 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -2.9553 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -1.9409 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.7575 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -0.2119 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -3.0374 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -2.5110 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.2048 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.1953 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.7252 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.3416 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9843 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 1.3819 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 1.2468 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 1.2557 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 1.7603 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 2.6326 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 2.5569 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -0.0436 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.1573 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -0.1926 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 1.4457 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 -0.3178 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.9822 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 3.2894 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 3.3689 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 3.2592 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 0.6893 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 1.7445 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 0.0181 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.2435 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 1.6918 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 2.4160 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 3.5056 -1.6329 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 14 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 18 8 1 0 0 0 0 29 20 1 0 0 0 0 18 11 1 0 0 0 0 31 13 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 6 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 1 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 15 56 1 6 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 1 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 1 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 35 81 1 0 0 0 0 M END > <DATABASE_ID> NP0016134 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])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])C3=O)C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-23,32-33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19+,21-,22+,23+,28+,29+,30-/m1/s1 > <INCHI_KEY> QBAAQLPBKJNUHF-GRIPNWGRSA-N > <FORMULA> C30H46O5 > <MOLECULAR_WEIGHT> 486.693 > <EXACT_MASS> 486.334524581 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 56.539568114829365 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14S,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 5.32 > <JCHEM_LOGP> 5.000270691666668 > <ALOGPS_LOGS> -5.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.521024696341293 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.812293505099528 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785692986694642 > <JCHEM_POLAR_SURFACE_AREA> 94.83 > <JCHEM_REFRACTIVITY> 138.47060000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.21e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14S,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016134 (Ganoderic acid XL3)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 7.6712 0.4880 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 0.9395 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 0.4127 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 -0.6785 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -1.8781 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.6826 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9644 -3.0086 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0923 0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9190 -1.9643 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -1.1897 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -1.1641 0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5845 -2.5089 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.2015 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -0.0372 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -0.5870 -1.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6436 -1.6839 -2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -0.9391 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.6126 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9083 0.9270 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.7224 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5830 2.0140 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -0.1060 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 0.5178 -1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 0.7177 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0347 1.3344 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 1.3722 0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0960 2.8807 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6835 0.9512 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 0.8224 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8092 1.4816 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 0.5081 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 0.2511 3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 2.0081 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 2.4005 -1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 2.6001 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 1.1134 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 0.4573 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -0.5410 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.7648 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -0.3740 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.9844 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -2.2700 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.6813 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -0.9429 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -3.7440 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -2.8763 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -3.5417 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -0.2106 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -2.9553 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -1.9409 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.7575 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -0.2119 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -3.0374 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -2.5110 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.2048 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.1953 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.7252 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.3416 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9843 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 1.3819 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 1.2468 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 1.2557 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 1.7603 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 2.6326 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 2.5569 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -0.0436 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.1573 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -0.1926 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 1.4457 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 -0.3178 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.9822 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 3.2894 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 3.3689 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 3.2592 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 0.6893 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 1.7445 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 0.0181 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.2435 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 1.6918 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 2.4160 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 3.5056 -1.6329 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 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 6 14 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 2 33 1 0 33 34 2 0 33 35 1 0 18 8 1 0 29 20 1 0 18 11 1 0 31 13 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 6 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 1 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 12 53 1 0 12 54 1 0 12 55 1 0 15 56 1 6 16 57 1 0 17 58 1 0 17 59 1 0 19 60 1 0 19 61 1 0 19 62 1 0 21 63 1 0 21 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 23 68 1 0 23 69 1 0 24 70 1 1 25 71 1 0 27 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 1 30 79 1 0 30 80 1 0 35 81 1 0 M END PDB for NP0016134 (Ganoderic acid XL3)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.671 0.488 0.718 0.00 0.00 C+0 HETATM 2 C UNK 0 6.487 0.940 -0.064 0.00 0.00 C+0 HETATM 3 C UNK 0 5.301 0.413 0.087 0.00 0.00 C+0 HETATM 4 C UNK 0 5.056 -0.679 1.056 0.00 0.00 C+0 HETATM 5 C UNK 0 4.552 -1.878 0.341 0.00 0.00 C+0 HETATM 6 C UNK 0 3.267 -1.683 -0.431 0.00 0.00 C+0 HETATM 7 C UNK 0 2.964 -3.009 -1.059 0.00 0.00 C+0 HETATM 8 C UNK 0 2.246 -1.092 0.443 0.00 0.00 C+0 HETATM 9 C UNK 0 1.919 -1.964 1.669 0.00 0.00 C+0 HETATM 10 C UNK 0 0.677 -1.190 2.166 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.068 -1.164 0.892 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.585 -2.509 0.578 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.172 -0.202 0.779 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.619 -0.037 -0.457 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.915 -0.587 -1.662 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.644 -1.684 -2.178 0.00 0.00 O+0 HETATM 17 C UNK 0 0.519 -0.939 -1.437 0.00 0.00 C+0 HETATM 18 C UNK 0 0.982 -0.613 -0.076 0.00 0.00 C+0 HETATM 19 C UNK 0 0.908 0.927 0.024 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.884 0.722 -0.739 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.583 2.014 -1.419 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.734 -0.106 -1.711 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.088 0.518 -1.889 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.820 0.718 -0.590 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.035 1.334 -0.861 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.022 1.372 0.476 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.096 2.881 0.456 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.684 0.951 1.807 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.647 0.822 0.526 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.809 1.482 1.639 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.724 0.508 1.922 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.253 0.251 3.040 0.00 0.00 O+0 HETATM 33 C UNK 0 6.680 2.008 -1.028 0.00 0.00 C+0 HETATM 34 O UNK 0 5.693 2.401 -1.696 0.00 0.00 O+0 HETATM 35 O UNK 0 7.934 2.600 -1.221 0.00 0.00 O+0 HETATM 36 H UNK 0 8.557 1.113 0.517 0.00 0.00 H+0 HETATM 37 H UNK 0 7.489 0.457 1.800 0.00 0.00 H+0 HETATM 38 H UNK 0 7.896 -0.541 0.373 0.00 0.00 H+0 HETATM 39 H UNK 0 4.465 0.765 -0.498 0.00 0.00 H+0 HETATM 40 H UNK 0 4.481 -0.374 1.949 0.00 0.00 H+0 HETATM 41 H UNK 0 6.075 -0.984 1.458 0.00 0.00 H+0 HETATM 42 H UNK 0 5.367 -2.270 -0.300 0.00 0.00 H+0 HETATM 43 H UNK 0 4.381 -2.681 1.116 0.00 0.00 H+0 HETATM 44 H UNK 0 3.502 -0.943 -1.226 0.00 0.00 H+0 HETATM 45 H UNK 0 3.822 -3.744 -0.983 0.00 0.00 H+0 HETATM 46 H UNK 0 2.840 -2.876 -2.158 0.00 0.00 H+0 HETATM 47 H UNK 0 2.106 -3.542 -0.667 0.00 0.00 H+0 HETATM 48 H UNK 0 2.770 -0.211 0.939 0.00 0.00 H+0 HETATM 49 H UNK 0 1.563 -2.955 1.384 0.00 0.00 H+0 HETATM 50 H UNK 0 2.722 -1.941 2.405 0.00 0.00 H+0 HETATM 51 H UNK 0 0.156 -1.758 2.939 0.00 0.00 H+0 HETATM 52 H UNK 0 1.048 -0.212 2.521 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.190 -3.037 -0.277 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.708 -2.511 0.441 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.452 -3.205 1.461 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.995 0.195 -2.445 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.503 -1.725 -3.154 0.00 0.00 H+0 HETATM 58 H UNK 0 1.163 -0.342 -2.152 0.00 0.00 H+0 HETATM 59 H UNK 0 0.663 -1.984 -1.776 0.00 0.00 H+0 HETATM 60 H UNK 0 0.366 1.382 -0.799 0.00 0.00 H+0 HETATM 61 H UNK 0 0.603 1.247 1.028 0.00 0.00 H+0 HETATM 62 H UNK 0 1.985 1.256 -0.081 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.291 1.760 -2.482 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.474 2.633 -1.509 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.718 2.557 -0.991 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.220 -0.044 -2.698 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.789 -1.157 -1.423 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.697 -0.193 -2.491 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.021 1.446 -2.494 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.084 -0.318 -0.222 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.769 0.982 -0.291 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.798 3.289 1.243 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.125 3.369 0.676 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.554 3.259 -0.505 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.749 0.689 1.645 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.557 1.744 2.567 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.203 0.018 2.195 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.765 -0.244 0.900 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.453 1.692 2.491 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.398 2.416 1.184 0.00 0.00 H+0 HETATM 81 H UNK 0 8.016 3.506 -1.633 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 33 CONECT 3 2 4 39 CONECT 4 3 5 40 41 CONECT 5 4 6 42 43 CONECT 6 5 7 8 44 CONECT 7 6 45 46 47 CONECT 8 6 9 18 48 CONECT 9 8 10 49 50 CONECT 10 9 11 51 52 CONECT 11 10 12 13 18 CONECT 12 11 53 54 55 CONECT 13 11 14 31 CONECT 14 13 15 20 CONECT 15 14 16 17 56 CONECT 16 15 57 CONECT 17 15 18 58 59 CONECT 18 17 19 8 11 CONECT 19 18 60 61 62 CONECT 20 14 21 22 29 CONECT 21 20 63 64 65 CONECT 22 20 23 66 67 CONECT 23 22 24 68 69 CONECT 24 23 25 26 70 CONECT 25 24 71 CONECT 26 24 27 28 29 CONECT 27 26 72 73 74 CONECT 28 26 75 76 77 CONECT 29 26 30 20 78 CONECT 30 29 31 79 80 CONECT 31 30 32 13 CONECT 32 31 CONECT 33 2 34 35 CONECT 34 33 CONECT 35 33 81 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 7 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 12 CONECT 54 12 CONECT 55 12 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 17 CONECT 60 19 CONECT 61 19 CONECT 62 19 CONECT 63 21 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 24 CONECT 71 25 CONECT 72 27 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 28 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 30 CONECT 81 35 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0016134 (Ganoderic acid XL3)[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])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])C3=O)C([H])([H])[H])\C([H])([H])[H] INCHI for NP0016134 (Ganoderic acid XL3)InChI=1S/C30H46O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-23,32-33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19+,21-,22+,23+,28+,29+,30-/m1/s1 3D Structure for NP0016134 (Ganoderic acid XL3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 486.6930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 486.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,5S,7R,11R,14S,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,5S,7R,11R,14S,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)C(O)=O)C1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-23,32-33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19?,21-,22+,23+,28+,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QBAAQLPBKJNUHF-GRIPNWGRSA-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 | NPA024179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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