Showing NP-Card for 8β,9α-dihydroganoderic acid J (NP0003980)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:30:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 8β,9α-dihydroganoderic acid J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 8β,9α-dihydroganoderic acid J is found in Ganoderma lucidum. It was first documented in 2002 (PMID: 11809071). Based on a literature review very few articles have been published on (2R,6R)-6-[(1S,2S,7R,10R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methyl-4-oxoheptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003980 (8β,9α-dihydroganoderic acid J)Mrv1652307012117493D 81 84 0 0 0 0 999 V2000 -7.8236 0.0556 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -0.6673 1.1411 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6449 -0.3653 1.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8946 -1.0491 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 -2.2393 0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -0.2865 -0.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0769 -0.6255 -1.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0352 0.3925 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.3950 -0.6079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0264 -1.2536 0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6016 -1.2263 1.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7303 -0.6900 2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -0.3547 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1273 1.0569 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.6446 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3288 -0.7867 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -0.7885 2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -0.9487 1.2123 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2526 0.3739 0.6197 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7333 0.4611 0.6626 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4950 -0.7308 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 0.7001 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.7300 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.8670 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 2.7243 -0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8343 2.2149 -0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6025 0.6980 -0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2962 0.1061 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 0.4706 -0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5067 0.2022 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.0456 -3.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 0.2460 -2.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5573 -0.6705 -1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4166 -2.1033 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6286 -0.1796 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1876 -0.9718 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5234 1.1491 -0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -0.4070 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -0.1331 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 1.1350 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 -1.7443 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 0.7548 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -0.6199 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 0.8338 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 -0.4185 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -1.6289 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 0.5093 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.0074 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.3502 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.7078 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -2.3200 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -0.7913 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -2.2409 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -1.0164 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.3201 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 1.7873 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 1.1352 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -1.5857 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -1.0640 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.8017 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.1268 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 -1.5632 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -1.2461 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -0.5505 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 1.1111 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -0.2721 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 1.3142 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 3.1531 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 3.5745 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 2.7174 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 2.4804 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 0.1804 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -0.9414 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 0.8106 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 1.4045 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 1.2864 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -0.0744 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.2514 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.7342 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.6147 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7144 1.8934 0.1110 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 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 33 9 1 0 0 0 0 33 13 1 0 0 0 0 29 15 1 0 0 0 0 27 19 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 1 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 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 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 1 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 6 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 1 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 1 0 0 0 32 76 1 0 0 0 0 32 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 37 81 1 0 0 0 0 M END 3D MOL for NP0003980 (8β,9α-dihydroganoderic acid J)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 -7.8236 0.0556 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -0.6673 1.1411 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6449 -0.3653 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -1.0491 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 -2.2393 0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -0.2865 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 -0.6255 -1.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0352 0.3925 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.3950 -0.6079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0264 -1.2536 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -1.2263 1.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7303 -0.6900 2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -0.3547 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1273 1.0569 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.6446 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3288 -0.7867 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -0.7885 2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -0.9487 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 0.3739 0.6197 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7333 0.4611 0.6626 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4950 -0.7308 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 0.7001 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.7300 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.8670 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 2.7243 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 2.2149 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 0.6980 -0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2962 0.1061 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 0.4706 -0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5067 0.2022 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.0456 -3.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 0.2460 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -0.6705 -1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4166 -2.1033 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6286 -0.1796 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1876 -0.9718 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5234 1.1491 -0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -0.4070 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -0.1331 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 1.1350 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 -1.7443 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 0.7548 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -0.6199 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 0.8338 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 -0.4185 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -1.6289 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 0.5093 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.0074 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.3502 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.7078 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -2.3200 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -0.7913 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -2.2409 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -1.0164 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.3201 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 1.7873 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 1.1352 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -1.5857 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -1.0640 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.8017 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.1268 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 -1.5632 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -1.2461 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -0.5505 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 1.1111 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -0.2721 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 1.3142 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 3.1531 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 3.5745 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 2.7174 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 2.4804 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 0.1804 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -0.9414 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 0.8106 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 1.4045 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 1.2864 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -0.0744 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.2514 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.7342 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.6147 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7144 1.8934 0.1110 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 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 6 2 35 1 0 35 36 2 0 35 37 1 0 33 9 1 0 33 13 1 0 29 15 1 0 27 19 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 1 3 42 1 0 3 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 1 10 51 1 0 10 52 1 0 11 53 1 1 12 54 1 0 14 55 1 0 14 56 1 0 14 57 1 0 15 58 1 6 18 59 1 0 18 60 1 0 19 61 1 1 21 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 22 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 1 32 76 1 0 32 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 37 81 1 0 M END 3D SDF for NP0003980 (8β,9α-dihydroganoderic acid J)Mrv1652307012117493D 81 84 0 0 0 0 999 V2000 -7.8236 0.0556 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -0.6673 1.1411 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6449 -0.3653 1.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8946 -1.0491 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 -2.2393 0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -0.2865 -0.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0769 -0.6255 -1.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0352 0.3925 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.3950 -0.6079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0264 -1.2536 0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6016 -1.2263 1.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7303 -0.6900 2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -0.3547 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1273 1.0569 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.6446 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3288 -0.7867 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -0.7885 2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -0.9487 1.2123 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2526 0.3739 0.6197 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7333 0.4611 0.6626 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4950 -0.7308 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 0.7001 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.7300 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.8670 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 2.7243 -0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8343 2.2149 -0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6025 0.6980 -0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2962 0.1061 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 0.4706 -0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5067 0.2022 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.0456 -3.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 0.2460 -2.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5573 -0.6705 -1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4166 -2.1033 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6286 -0.1796 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1876 -0.9718 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5234 1.1491 -0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -0.4070 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -0.1331 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 1.1350 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 -1.7443 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 0.7548 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -0.6199 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 0.8338 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 -0.4185 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -1.6289 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 0.5093 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.0074 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.3502 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.7078 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -2.3200 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -0.7913 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -2.2409 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -1.0164 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.3201 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 1.7873 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 1.1352 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -1.5857 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -1.0640 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.8017 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.1268 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 -1.5632 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -1.2461 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -0.5505 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 1.1111 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -0.2721 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 1.3142 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 3.1531 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 3.5745 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 2.7174 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 2.4804 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 0.1804 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -0.9414 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 0.8106 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 1.4045 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 1.2864 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -0.0744 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.2514 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.7342 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.6147 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7144 1.8934 0.1110 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 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 33 9 1 0 0 0 0 33 13 1 0 0 0 0 29 15 1 0 0 0 0 27 19 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 1 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 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 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 1 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 6 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 1 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 1 0 0 0 32 76 1 0 0 0 0 32 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 37 81 1 0 0 0 0 M END > <DATABASE_ID> NP0003980 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]3([H])C(=O)C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23-25,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,23+,24+,25-,28+,29-,30+/m1/s1 > <INCHI_KEY> WRTHLDKBEDRUGJ-GSNIORKHSA-N > <FORMULA> C30H44O7 > <MOLECULAR_WEIGHT> 516.675 > <EXACT_MASS> 516.308703757 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 56.84485635739592 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,6R)-6-[(1S,2S,7R,10R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-4-oxoheptanoic acid > <ALOGPS_LOGP> 3.61 > <JCHEM_LOGP> 3.8042125519999996 > <ALOGPS_LOGS> -4.91 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.650289148817794 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.3168749185491775 > <JCHEM_PKA_STRONGEST_BASIC> -2.948263250997596 > <JCHEM_POLAR_SURFACE_AREA> 125.80999999999999 > <JCHEM_REFRACTIVITY> 137.4718 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.41e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,6R)-6-[(1S,2S,7R,10R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-4-oxoheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003980 (8β,9α-dihydroganoderic acid J)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 -7.8236 0.0556 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -0.6673 1.1411 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6449 -0.3653 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -1.0491 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 -2.2393 0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -0.2865 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 -0.6255 -1.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0352 0.3925 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.3950 -0.6079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0264 -1.2536 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -1.2263 1.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7303 -0.6900 2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -0.3547 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1273 1.0569 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.6446 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3288 -0.7867 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -0.7885 2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -0.9487 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 0.3739 0.6197 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7333 0.4611 0.6626 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4950 -0.7308 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 0.7001 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 1.7300 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.8670 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 2.7243 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 2.2149 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 0.6980 -0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2962 0.1061 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 0.4706 -0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5067 0.2022 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.0456 -3.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 0.2460 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -0.6705 -1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4166 -2.1033 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6286 -0.1796 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1876 -0.9718 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5234 1.1491 -0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -0.4070 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -0.1331 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 1.1350 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 -1.7443 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 0.7548 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -0.6199 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 0.8338 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 -0.4185 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -1.6289 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 0.5093 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.0074 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.3502 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.7078 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -2.3200 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -0.7913 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -2.2409 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -1.0164 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.3201 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 1.7873 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 1.1352 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -1.5857 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -1.0640 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.8017 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.1268 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 -1.5632 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -1.2461 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -0.5505 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 1.1111 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -0.2721 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 1.3142 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 3.1531 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 3.5745 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 2.7174 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 2.4804 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 0.1804 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -0.9414 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 0.8106 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 1.4045 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 1.2864 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -0.0744 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.2514 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.7342 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.6147 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7144 1.8934 0.1110 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 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 6 2 35 1 0 35 36 2 0 35 37 1 0 33 9 1 0 33 13 1 0 29 15 1 0 27 19 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 1 3 42 1 0 3 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 1 10 51 1 0 10 52 1 0 11 53 1 1 12 54 1 0 14 55 1 0 14 56 1 0 14 57 1 0 15 58 1 6 18 59 1 0 18 60 1 0 19 61 1 1 21 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 22 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 1 32 76 1 0 32 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 37 81 1 0 M END PDB for NP0003980 (8β,9α-dihydroganoderic acid J)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 -7.824 0.056 2.291 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.125 -0.667 1.141 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.645 -0.365 1.321 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.895 -1.049 0.222 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.754 -2.239 0.344 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.396 -0.287 -0.882 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.077 -0.626 -1.527 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.035 0.393 -2.691 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.946 -0.395 -0.608 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.026 -1.254 0.628 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.602 -1.226 1.226 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.730 -0.690 2.505 0.00 0.00 O+0 HETATM 13 C UNK 0 0.140 -0.355 0.291 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.127 1.057 0.738 0.00 0.00 C+0 HETATM 15 C UNK 0 1.595 -0.645 0.150 0.00 0.00 C+0 HETATM 16 C UNK 0 2.329 -0.787 1.408 0.00 0.00 C+0 HETATM 17 O UNK 0 1.911 -0.789 2.524 0.00 0.00 O+0 HETATM 18 C UNK 0 3.799 -0.949 1.212 0.00 0.00 C+0 HETATM 19 C UNK 0 4.253 0.374 0.620 0.00 0.00 C+0 HETATM 20 C UNK 0 5.733 0.461 0.663 0.00 0.00 C+0 HETATM 21 C UNK 0 6.495 -0.731 0.235 0.00 0.00 C+0 HETATM 22 C UNK 0 6.093 0.700 2.147 0.00 0.00 C+0 HETATM 23 C UNK 0 6.123 1.730 -0.016 0.00 0.00 C+0 HETATM 24 O UNK 0 7.266 1.867 -0.371 0.00 0.00 O+0 HETATM 25 C UNK 0 5.043 2.724 -0.192 0.00 0.00 C+0 HETATM 26 C UNK 0 3.834 2.215 -0.873 0.00 0.00 C+0 HETATM 27 C UNK 0 3.603 0.698 -0.689 0.00 0.00 C+0 HETATM 28 C UNK 0 4.296 0.106 -1.885 0.00 0.00 C+0 HETATM 29 C UNK 0 2.155 0.471 -0.747 0.00 0.00 C+0 HETATM 30 C UNK 0 1.507 0.202 -2.026 0.00 0.00 C+0 HETATM 31 O UNK 0 2.118 -0.046 -3.001 0.00 0.00 O+0 HETATM 32 C UNK 0 0.027 0.246 -2.081 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.557 -0.671 -1.047 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.417 -2.103 -1.404 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.629 -0.180 -0.153 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.188 -0.972 -0.961 0.00 0.00 O+0 HETATM 37 O UNK 0 -7.523 1.149 -0.555 0.00 0.00 O+0 HETATM 38 H UNK 0 -8.794 -0.407 2.490 0.00 0.00 H+0 HETATM 39 H UNK 0 -7.181 -0.133 3.199 0.00 0.00 H+0 HETATM 40 H UNK 0 -7.846 1.135 2.096 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.340 -1.744 1.221 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.562 0.755 1.233 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.284 -0.620 2.316 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.460 0.834 -0.720 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.152 -0.419 -1.737 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.174 -1.629 -1.966 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.098 0.509 -3.007 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.525 0.007 -3.569 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.724 1.350 -2.285 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.001 0.708 -0.315 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.211 -2.320 0.382 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.732 -0.791 1.328 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.194 -2.241 1.355 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.524 -1.016 2.980 0.00 0.00 H+0 HETATM 55 H UNK 0 0.707 1.320 1.454 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.299 1.787 -0.043 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.036 1.135 1.412 0.00 0.00 H+0 HETATM 58 H UNK 0 1.745 -1.586 -0.418 0.00 0.00 H+0 HETATM 59 H UNK 0 4.340 -1.064 2.174 0.00 0.00 H+0 HETATM 60 H UNK 0 3.952 -1.802 0.551 0.00 0.00 H+0 HETATM 61 H UNK 0 3.868 1.127 1.353 0.00 0.00 H+0 HETATM 62 H UNK 0 5.872 -1.563 -0.204 0.00 0.00 H+0 HETATM 63 H UNK 0 6.995 -1.246 1.106 0.00 0.00 H+0 HETATM 64 H UNK 0 7.309 -0.551 -0.488 0.00 0.00 H+0 HETATM 65 H UNK 0 5.246 1.111 2.699 0.00 0.00 H+0 HETATM 66 H UNK 0 6.354 -0.272 2.635 0.00 0.00 H+0 HETATM 67 H UNK 0 7.016 1.314 2.193 0.00 0.00 H+0 HETATM 68 H UNK 0 4.843 3.153 0.834 0.00 0.00 H+0 HETATM 69 H UNK 0 5.480 3.575 -0.789 0.00 0.00 H+0 HETATM 70 H UNK 0 2.949 2.717 -0.414 0.00 0.00 H+0 HETATM 71 H UNK 0 3.790 2.480 -1.955 0.00 0.00 H+0 HETATM 72 H UNK 0 5.431 0.180 -1.770 0.00 0.00 H+0 HETATM 73 H UNK 0 4.016 -0.941 -2.106 0.00 0.00 H+0 HETATM 74 H UNK 0 4.151 0.811 -2.732 0.00 0.00 H+0 HETATM 75 H UNK 0 1.668 1.405 -0.318 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.362 1.286 -2.012 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.249 -0.074 -3.122 0.00 0.00 H+0 HETATM 78 H UNK 0 0.235 -2.251 -2.315 0.00 0.00 H+0 HETATM 79 H UNK 0 0.043 -2.734 -0.613 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.370 -2.615 -1.653 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.714 1.893 0.111 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 35 41 CONECT 3 2 4 42 43 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 44 45 CONECT 7 6 8 9 46 CONECT 8 7 47 48 49 CONECT 9 7 10 33 50 CONECT 10 9 11 51 52 CONECT 11 10 12 13 53 CONECT 12 11 54 CONECT 13 11 14 15 33 CONECT 14 13 55 56 57 CONECT 15 13 16 29 58 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 59 60 CONECT 19 18 20 27 61 CONECT 20 19 21 22 23 CONECT 21 20 62 63 64 CONECT 22 20 65 66 67 CONECT 23 20 24 25 CONECT 24 23 CONECT 25 23 26 68 69 CONECT 26 25 27 70 71 CONECT 27 26 28 29 19 CONECT 28 27 72 73 74 CONECT 29 27 30 15 75 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 76 77 CONECT 33 32 34 9 13 CONECT 34 33 78 79 80 CONECT 35 2 36 37 CONECT 36 35 CONECT 37 35 81 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 3 CONECT 43 3 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 11 CONECT 54 12 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 18 CONECT 60 18 CONECT 61 19 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 22 CONECT 66 22 CONECT 67 22 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 28 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 32 CONECT 77 32 CONECT 78 34 CONECT 79 34 CONECT 80 34 CONECT 81 37 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0003980 (8β,9α-dihydroganoderic acid J)[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]3([H])C(=O)C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003980 (8β,9α-dihydroganoderic acid J)InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23-25,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,23+,24+,25-,28+,29-,30+/m1/s1 3D Structure for NP0003980 (8β,9α-dihydroganoderic acid J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H44O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 516.6750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 516.30870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,6R)-6-[(1S,2S,7R,10R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,6R)-6-[(1S,2S,7R,10R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC(=O)C[C@@H](C)C(O)=O)[C@H]1C[C@H](O)[C@@]2(C)[C@H]3[C@H](C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23-25,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,23+,24+,25-,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WRTHLDKBEDRUGJ-GSNIORKHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA006886 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440177 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585040 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|