Showing NP-Card for Ganoderic acid AP2 (NP0007837)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:24:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:58:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007837 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganoderic acid AP2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoderic acid AP2 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 (2E,6R)-6-[(2S,5S,7R,11S,12S,14R,15R,16S)-12,16-bis(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007837 (Ganoderic acid AP2)Mrv1652307012119533D 92 95 0 0 0 0 999 V2000 1.2303 5.0937 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 3.7477 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.7201 -2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 2.5848 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 1.2768 -1.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0127 0.4141 -1.2783 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0391 -0.3386 0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1653 -1.2563 0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3904 -2.0259 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -0.6871 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9376 0.4681 0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2574 0.9288 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 0.9471 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 0.4793 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5869 1.4152 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5905 1.8007 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 1.4405 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -0.7980 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3402 -1.7010 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.4009 1.2322 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5109 -2.5622 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -2.7794 3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -4.0368 3.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.8337 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -1.7235 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.7940 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -0.7694 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 0.1851 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.8643 -1.9605 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4108 0.6853 -2.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0227 0.4602 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4809 0.7330 -0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0193 1.0310 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 1.9999 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 -0.3605 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7854 -1.2421 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 -1.0866 0.9691 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2512 -0.9422 1.1406 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5829 -0.8429 -0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.0447 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 0.5405 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 1.2641 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 4.9937 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 5.2206 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 5.8875 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.3814 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.3086 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 0.9382 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.4519 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -2.0566 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -3.0659 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -1.5082 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -2.1303 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.5033 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -0.4296 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.2316 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 1.3547 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 1.2655 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 -0.4899 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 1.2726 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 0.4011 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 0.7543 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.1860 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -1.1666 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -2.5352 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -0.7155 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.6172 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -4.5793 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -3.7819 4.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 1.9596 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.5838 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 1.6578 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -0.0703 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 1.2513 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 2.1015 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 0.9484 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 0.3214 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 1.6921 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 2.6151 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 2.5048 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.1145 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 -2.1183 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 -2.1802 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 -0.7784 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 0.0128 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -1.7519 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -1.8214 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -2.6966 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -2.7034 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 0.8961 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 1.1982 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 2.3293 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 6 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 2 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 28 41 1 0 0 0 0 41 42 1 1 0 0 0 41 5 1 0 0 0 0 41 18 1 0 0 0 0 39 27 1 0 0 0 0 39 31 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 5 46 1 6 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 1 0 0 0 8 50 1 6 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 1 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 1 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 1 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 M END 3D MOL for NP0007837 (Ganoderic acid AP2)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 1.2303 5.0937 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 3.7477 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.7201 -2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 2.5848 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 1.2768 -1.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0127 0.4141 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -0.3386 0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1653 -1.2563 0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3904 -2.0259 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -0.6871 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 0.4681 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 0.9288 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 0.9471 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 0.4793 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5869 1.4152 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5905 1.8007 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 1.4405 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -0.7980 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3402 -1.7010 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.4009 1.2322 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5109 -2.5622 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -2.7794 3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -4.0368 3.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.8337 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -1.7235 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.7940 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -0.7694 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 0.1851 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.8643 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 0.6853 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 0.4602 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4809 0.7330 -0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0193 1.0310 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 1.9999 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 -0.3605 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7854 -1.2421 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 -1.0866 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -0.9422 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -0.8429 -0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.0447 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 0.5405 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 1.2641 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 4.9937 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 5.2206 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 5.8875 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.3814 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.3086 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 0.9382 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.4519 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -2.0566 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -3.0659 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -1.5082 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -2.1303 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.5033 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -0.4296 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.2316 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 1.3547 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 1.2655 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 -0.4899 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 1.2726 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 0.4011 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 0.7543 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.1860 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -1.1666 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -2.5352 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -0.7155 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.6172 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -4.5793 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -3.7819 4.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 1.9596 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.5838 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 1.6578 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -0.0703 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 1.2513 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 2.1015 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 0.9484 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 0.3214 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 1.6921 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 2.6151 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 2.5048 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.1145 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 -2.1183 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 -2.1802 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 -0.7784 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 0.0128 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -1.7519 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -1.8214 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -2.6966 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -2.7034 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 0.8961 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 1.1982 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 2.3293 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 20 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 6 32 34 1 0 32 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 6 28 41 1 0 41 42 1 1 41 5 1 0 41 18 1 0 39 27 1 0 39 31 1 0 1 43 1 0 1 44 1 0 1 45 1 0 5 46 1 6 6 47 1 0 6 48 1 0 7 49 1 1 8 50 1 6 9 51 1 0 9 52 1 0 9 53 1 0 10 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 14 59 1 0 14 60 1 0 14 61 1 0 17 62 1 0 19 63 1 0 19 64 1 0 19 65 1 0 20 66 1 1 23 67 1 0 23 68 1 0 23 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 30 73 1 0 31 74 1 1 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 35 81 1 1 36 82 1 0 37 83 1 0 37 84 1 0 38 85 1 0 38 86 1 0 40 87 1 0 40 88 1 0 40 89 1 0 42 90 1 0 42 91 1 0 42 92 1 0 M END 3D SDF for NP0007837 (Ganoderic acid AP2)Mrv1652307012119533D 92 95 0 0 0 0 999 V2000 1.2303 5.0937 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 3.7477 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.7201 -2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 2.5848 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 1.2768 -1.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0127 0.4141 -1.2783 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0391 -0.3386 0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1653 -1.2563 0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3904 -2.0259 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -0.6871 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9376 0.4681 0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2574 0.9288 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 0.9471 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 0.4793 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5869 1.4152 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5905 1.8007 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 1.4405 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -0.7980 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3402 -1.7010 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.4009 1.2322 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5109 -2.5622 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -2.7794 3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -4.0368 3.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.8337 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -1.7235 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.7940 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -0.7694 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 0.1851 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.8643 -1.9605 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4108 0.6853 -2.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0227 0.4602 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4809 0.7330 -0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0193 1.0310 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 1.9999 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 -0.3605 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7854 -1.2421 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 -1.0866 0.9691 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2512 -0.9422 1.1406 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5829 -0.8429 -0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.0447 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 0.5405 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 1.2641 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 4.9937 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 5.2206 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 5.8875 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.3814 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.3086 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 0.9382 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.4519 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -2.0566 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -3.0659 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -1.5082 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -2.1303 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.5033 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -0.4296 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.2316 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 1.3547 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 1.2655 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 -0.4899 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 1.2726 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 0.4011 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 0.7543 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.1860 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -1.1666 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -2.5352 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -0.7155 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.6172 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -4.5793 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -3.7819 4.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 1.9596 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.5838 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 1.6578 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -0.0703 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 1.2513 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 2.1015 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 0.9484 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 0.3214 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 1.6921 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 2.6151 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 2.5048 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.1145 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 -2.1183 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 -2.1802 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 -0.7784 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 0.0128 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -1.7519 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -1.8214 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -2.6966 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -2.7034 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 0.8961 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 1.1982 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 2.3293 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 6 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 2 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 28 41 1 0 0 0 0 41 42 1 1 0 0 0 41 5 1 0 0 0 0 41 18 1 0 0 0 0 39 27 1 0 0 0 0 39 31 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 5 46 1 6 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 1 0 0 0 8 50 1 6 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 1 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 1 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 1 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 M END > <DATABASE_ID> NP0007837 > <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])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([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([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40)/b19-12+/t18-,23-,24+,25+,26+,29-,32+,33-,34+/m1/s1 > <INCHI_KEY> QLPXRZYNNFETED-TZTJHZGXSA-N > <FORMULA> C34H50O8 > <MOLECULAR_WEIGHT> 586.766 > <EXACT_MASS> 586.35056857 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 65.27578795023844 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,5S,7R,11S,12S,14R,15R,16S)-12,16-bis(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 5.07 > <JCHEM_LOGP> 5.1673630516666655 > <ALOGPS_LOGS> -5.77 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 17.49601286858252 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.482694728900809 > <JCHEM_PKA_STRONGEST_BASIC> -0.8069797376814812 > <JCHEM_POLAR_SURFACE_AREA> 127.20000000000002 > <JCHEM_REFRACTIVITY> 158.11180000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.96e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,5S,7R,11S,12S,14R,15R,16S)-12,16-bis(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-17-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 NP0007837 (Ganoderic acid AP2)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 1.2303 5.0937 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 3.7477 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.7201 -2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 2.5848 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 1.2768 -1.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0127 0.4141 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -0.3386 0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1653 -1.2563 0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3904 -2.0259 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -0.6871 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 0.4681 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 0.9288 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 0.9471 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 0.4793 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5869 1.4152 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5905 1.8007 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 1.4405 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -0.7980 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3402 -1.7010 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.4009 1.2322 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5109 -2.5622 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -2.7794 3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -4.0368 3.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.8337 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -1.7235 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.7940 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -0.7694 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 0.1851 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.8643 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 0.6853 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 0.4602 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4809 0.7330 -0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0193 1.0310 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 1.9999 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 -0.3605 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7854 -1.2421 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 -1.0866 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -0.9422 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -0.8429 -0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8820 -2.0447 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 0.5405 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 1.2641 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 4.9937 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 5.2206 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 5.8875 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.3814 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.3086 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 0.9382 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.4519 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -2.0566 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -3.0659 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -1.5082 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -2.1303 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.5033 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -0.4296 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.2316 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 1.3547 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 1.2655 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 -0.4899 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 1.2726 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 0.4011 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 0.7543 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.1860 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -1.1666 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -2.5352 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -0.7155 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.6172 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -4.5793 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -3.7819 4.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 1.9596 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.5838 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 1.6578 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -0.0703 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 1.2513 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 2.1015 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 0.9484 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 0.3214 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 1.6921 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 2.6151 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 2.5048 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.1145 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 -2.1183 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 -2.1802 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 -0.7784 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 0.0128 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -1.7519 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -1.8214 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -2.6966 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -2.7034 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 0.8961 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 1.1982 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 2.3293 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 20 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 6 32 34 1 0 32 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 6 28 41 1 0 41 42 1 1 41 5 1 0 41 18 1 0 39 27 1 0 39 31 1 0 1 43 1 0 1 44 1 0 1 45 1 0 5 46 1 6 6 47 1 0 6 48 1 0 7 49 1 1 8 50 1 6 9 51 1 0 9 52 1 0 9 53 1 0 10 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 14 59 1 0 14 60 1 0 14 61 1 0 17 62 1 0 19 63 1 0 19 64 1 0 19 65 1 0 20 66 1 1 23 67 1 0 23 68 1 0 23 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 30 73 1 0 31 74 1 1 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 35 81 1 1 36 82 1 0 37 83 1 0 37 84 1 0 38 85 1 0 38 86 1 0 40 87 1 0 40 88 1 0 40 89 1 0 42 90 1 0 42 91 1 0 42 92 1 0 M END PDB for NP0007837 (Ganoderic acid AP2)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 1.230 5.094 -0.823 0.00 0.00 C+0 HETATM 2 C UNK 0 0.842 3.748 -1.359 0.00 0.00 C+0 HETATM 3 O UNK 0 0.265 3.720 -2.450 0.00 0.00 O+0 HETATM 4 O UNK 0 1.092 2.585 -0.712 0.00 0.00 O+0 HETATM 5 C UNK 0 0.773 1.277 -1.116 0.00 0.00 C+0 HETATM 6 C UNK 0 2.013 0.414 -1.278 0.00 0.00 C+0 HETATM 7 C UNK 0 2.039 -0.339 0.091 0.00 0.00 C+0 HETATM 8 C UNK 0 3.165 -1.256 0.133 0.00 0.00 C+0 HETATM 9 C UNK 0 3.390 -2.026 1.394 0.00 0.00 C+0 HETATM 10 C UNK 0 4.503 -0.687 -0.284 0.00 0.00 C+0 HETATM 11 C UNK 0 4.938 0.468 0.576 0.00 0.00 C+0 HETATM 12 C UNK 0 6.257 0.929 0.060 0.00 0.00 C+0 HETATM 13 C UNK 0 7.356 0.947 0.759 0.00 0.00 C+0 HETATM 14 C UNK 0 7.308 0.479 2.171 0.00 0.00 C+0 HETATM 15 C UNK 0 8.587 1.415 0.159 0.00 0.00 C+0 HETATM 16 O UNK 0 8.591 1.801 -1.029 0.00 0.00 O+0 HETATM 17 O UNK 0 9.752 1.440 0.882 0.00 0.00 O+0 HETATM 18 C UNK 0 0.637 -0.798 0.063 0.00 0.00 C+0 HETATM 19 C UNK 0 0.340 -1.701 -1.137 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.008 -1.401 1.232 0.00 0.00 C+0 HETATM 21 O UNK 0 0.511 -2.562 1.793 0.00 0.00 O+0 HETATM 22 C UNK 0 0.622 -2.779 3.182 0.00 0.00 C+0 HETATM 23 C UNK 0 1.183 -4.037 3.734 0.00 0.00 C+0 HETATM 24 O UNK 0 0.213 -1.834 3.912 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.424 -1.724 0.747 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.939 -2.794 1.089 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.101 -0.769 -0.089 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.427 0.185 -0.755 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.922 0.864 -1.960 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.411 0.685 -2.185 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.023 0.460 -0.810 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.481 0.733 -0.750 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.019 1.031 -2.156 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.798 2.000 0.060 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.319 -0.361 -0.186 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.785 -1.242 -1.191 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.728 -1.087 0.969 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.251 -0.942 1.141 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.583 -0.843 -0.214 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.882 -2.045 -1.073 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.103 0.541 -0.176 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.375 1.264 1.110 0.00 0.00 C+0 HETATM 43 H UNK 0 2.311 4.994 -0.526 0.00 0.00 H+0 HETATM 44 H UNK 0 0.670 5.221 0.127 0.00 0.00 H+0 HETATM 45 H UNK 0 1.075 5.888 -1.550 0.00 0.00 H+0 HETATM 46 H UNK 0 0.232 1.381 -2.079 0.00 0.00 H+0 HETATM 47 H UNK 0 1.813 -0.309 -2.082 0.00 0.00 H+0 HETATM 48 H UNK 0 2.927 0.938 -1.481 0.00 0.00 H+0 HETATM 49 H UNK 0 2.140 0.452 0.862 0.00 0.00 H+0 HETATM 50 H UNK 0 2.979 -2.057 -0.657 0.00 0.00 H+0 HETATM 51 H UNK 0 3.047 -3.066 1.387 0.00 0.00 H+0 HETATM 52 H UNK 0 2.961 -1.508 2.279 0.00 0.00 H+0 HETATM 53 H UNK 0 4.517 -2.130 1.602 0.00 0.00 H+0 HETATM 54 H UNK 0 5.237 -1.503 -0.105 0.00 0.00 H+0 HETATM 55 H UNK 0 4.574 -0.430 -1.339 0.00 0.00 H+0 HETATM 56 H UNK 0 4.966 0.232 1.643 0.00 0.00 H+0 HETATM 57 H UNK 0 4.256 1.355 0.472 0.00 0.00 H+0 HETATM 58 H UNK 0 6.273 1.266 -0.969 0.00 0.00 H+0 HETATM 59 H UNK 0 6.790 -0.490 2.203 0.00 0.00 H+0 HETATM 60 H UNK 0 6.826 1.273 2.767 0.00 0.00 H+0 HETATM 61 H UNK 0 8.364 0.401 2.538 0.00 0.00 H+0 HETATM 62 H UNK 0 10.488 0.754 0.815 0.00 0.00 H+0 HETATM 63 H UNK 0 1.214 -2.186 -1.557 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.167 -1.167 -1.941 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.364 -2.535 -0.848 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.230 -0.716 2.098 0.00 0.00 H+0 HETATM 67 H UNK 0 0.325 -4.617 4.159 0.00 0.00 H+0 HETATM 68 H UNK 0 1.718 -4.579 2.949 0.00 0.00 H+0 HETATM 69 H UNK 0 1.864 -3.782 4.564 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.690 1.960 -1.804 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.429 0.584 -2.905 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.804 1.658 -2.547 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.663 -0.070 -2.921 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.520 1.251 -0.168 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.824 2.102 -2.421 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.124 0.948 -2.076 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.664 0.321 -2.900 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.144 1.692 1.091 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.563 2.615 -0.411 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.824 2.505 0.220 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.277 0.115 0.187 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.917 -2.118 -0.747 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.993 -2.180 0.887 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.196 -0.778 1.951 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.988 0.013 1.675 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.897 -1.752 1.773 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.251 -1.821 -2.071 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.970 -2.697 -1.224 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.571 -2.703 -0.478 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.328 0.896 1.542 0.00 0.00 H+0 HETATM 91 H UNK 0 0.397 1.198 1.870 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.597 2.329 0.816 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 41 46 CONECT 6 5 7 47 48 CONECT 7 6 8 18 49 CONECT 8 7 9 10 50 CONECT 9 8 51 52 53 CONECT 10 8 11 54 55 CONECT 11 10 12 56 57 CONECT 12 11 13 58 CONECT 13 12 14 15 CONECT 14 13 59 60 61 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 62 CONECT 18 7 19 20 41 CONECT 19 18 63 64 65 CONECT 20 18 21 25 66 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 67 68 69 CONECT 24 22 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 39 CONECT 28 27 29 41 CONECT 29 28 30 70 71 CONECT 30 29 31 72 73 CONECT 31 30 32 39 74 CONECT 32 31 33 34 35 CONECT 33 32 75 76 77 CONECT 34 32 78 79 80 CONECT 35 32 36 37 81 CONECT 36 35 82 CONECT 37 35 38 83 84 CONECT 38 37 39 85 86 CONECT 39 38 40 27 31 CONECT 40 39 87 88 89 CONECT 41 28 42 5 18 CONECT 42 41 90 91 92 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 7 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 9 CONECT 54 10 CONECT 55 10 CONECT 56 11 CONECT 57 11 CONECT 58 12 CONECT 59 14 CONECT 60 14 CONECT 61 14 CONECT 62 17 CONECT 63 19 CONECT 64 19 CONECT 65 19 CONECT 66 20 CONECT 67 23 CONECT 68 23 CONECT 69 23 CONECT 70 29 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 33 CONECT 76 33 CONECT 77 33 CONECT 78 34 CONECT 79 34 CONECT 80 34 CONECT 81 35 CONECT 82 36 CONECT 83 37 CONECT 84 37 CONECT 85 38 CONECT 86 38 CONECT 87 40 CONECT 88 40 CONECT 89 40 CONECT 90 42 CONECT 91 42 CONECT 92 42 MASTER 0 0 0 0 0 0 0 0 92 0 190 0 END SMILES for NP0007837 (Ganoderic acid AP2)[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])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([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([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0007837 (Ganoderic acid AP2)InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40)/b19-12+/t18-,23-,24+,25+,26+,29-,32+,33-,34+/m1/s1 3D Structure for NP0007837 (Ganoderic acid AP2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H50O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 586.7660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 586.35057 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,5S,7R,11S,12S,14R,15R,16S)-12,16-bis(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-17-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,11S,12S,14R,15R,16S)-12,16-bis(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-17-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)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40)/b19-12+/t18-,23-,24+,25+,26+,29-,32+,33-,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QLPXRZYNNFETED-TZTJHZGXSA-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 | NPA012068 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28285262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101863398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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