Showing NP-Card for Ganoderic acid T-Q (NP0009827)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:30:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:04:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganoderic acid T-Q | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoderic acid T-Q is also known as ganoderate T-Q. Ganoderic acid T-Q is found in Ganoderma lucidum. It was first documented in 1988 (PMID: 21401205). Based on a literature review very few articles have been published on ganoderic acid T-Q. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009827 (Ganoderic acid T-Q)Mrv1652307012120343D 83 86 0 0 0 0 999 V2000 -0.7717 -5.0909 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -3.6666 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -3.0067 3.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -3.0757 1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -1.7133 1.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9817 -1.6355 0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9993 -1.0198 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2409 -0.5978 -1.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2319 -1.7854 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 0.5679 -0.9520 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5577 0.6592 0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3709 1.9432 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6361 1.9288 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 0.6226 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 3.1949 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 3.1481 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 4.4010 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -0.0637 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0457 1.0384 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 0.4888 -1.9396 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0459 0.8690 -1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 0.5186 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.2506 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -0.2017 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.6721 1.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9862 0.4109 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4189 0.8467 0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5624 2.2229 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -0.1298 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 0.7097 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 1.2315 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 -0.0705 -1.9891 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9969 0.2953 -2.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3251 0.9281 -1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4128 2.4185 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -1.0506 -0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5199 -2.0745 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -5.1558 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -5.7574 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -5.4120 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -1.3116 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -1.0472 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -2.6839 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -1.8720 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -0.4255 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -2.6109 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -2.1263 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.4625 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 0.5045 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5535 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -0.2131 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 0.8129 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 2.8493 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 0.8346 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -0.0439 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 0.0924 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 5.2282 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 1.8451 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.5425 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 0.6791 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.4645 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -0.1119 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 1.4307 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -0.7801 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 1.7299 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 0.2908 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -0.7001 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2703 2.8440 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 2.7466 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 2.2142 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8604 0.2917 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -1.1010 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 -0.2318 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -1.1790 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 0.0523 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.6201 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.9736 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 2.6315 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 2.7132 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 2.9936 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -3.0534 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -2.3244 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.7774 -2.1675 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 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 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 0 0 0 0 34 35 1 6 0 0 0 23 36 1 0 0 0 0 36 37 1 6 0 0 0 36 5 1 0 0 0 0 36 18 1 0 0 0 0 34 22 1 0 0 0 0 34 26 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 5 41 1 1 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 6 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 M END 3D MOL for NP0009827 (Ganoderic acid T-Q)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -0.7717 -5.0909 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -3.6666 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -3.0067 3.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -3.0757 1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -1.7133 1.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9817 -1.6355 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 -1.0198 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2409 -0.5978 -1.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2319 -1.7854 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 0.5679 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 0.6592 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 1.9432 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6361 1.9288 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 0.6226 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 3.1949 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 3.1481 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 4.4010 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -0.0637 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0457 1.0384 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 0.4888 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 0.8690 -1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 0.5186 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.2506 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -0.2017 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.6721 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 0.4109 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4189 0.8467 0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5624 2.2229 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -0.1298 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 0.7097 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 1.2315 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 -0.0705 -1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 0.2953 -2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 0.9281 -1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4128 2.4185 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -1.0506 -0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5199 -2.0745 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -5.1558 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -5.7574 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -5.4120 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -1.3116 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -1.0472 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -2.6839 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -1.8720 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -0.4255 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -2.6109 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -2.1263 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.4625 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 0.5045 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5535 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -0.2131 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 0.8129 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 2.8493 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 0.8346 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -0.0439 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 0.0924 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 5.2282 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 1.8451 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.5425 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 0.6791 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.4645 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -0.1119 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 1.4307 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -0.7801 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 1.7299 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 0.2908 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -0.7001 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2703 2.8440 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 2.7466 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 2.2142 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8604 0.2917 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -1.1010 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 -0.2318 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -1.1790 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 0.0523 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.6201 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.9736 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 2.6315 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 2.7132 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 2.9936 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -3.0534 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -2.3244 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.7774 -2.1675 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 1 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 6 23 36 1 0 36 37 1 6 36 5 1 0 36 18 1 0 34 22 1 0 34 26 1 0 1 38 1 0 1 39 1 0 1 40 1 0 5 41 1 1 6 42 1 0 6 43 1 0 7 44 1 6 8 45 1 6 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 14 54 1 0 14 55 1 0 14 56 1 0 17 57 1 0 19 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 32 74 1 0 32 75 1 0 33 76 1 0 33 77 1 0 35 78 1 0 35 79 1 0 35 80 1 0 37 81 1 0 37 82 1 0 37 83 1 0 M END 3D SDF for NP0009827 (Ganoderic acid T-Q)Mrv1652307012120343D 83 86 0 0 0 0 999 V2000 -0.7717 -5.0909 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -3.6666 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -3.0067 3.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -3.0757 1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -1.7133 1.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9817 -1.6355 0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9993 -1.0198 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2409 -0.5978 -1.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2319 -1.7854 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 0.5679 -0.9520 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5577 0.6592 0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3709 1.9432 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6361 1.9288 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 0.6226 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 3.1949 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 3.1481 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 4.4010 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -0.0637 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0457 1.0384 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 0.4888 -1.9396 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0459 0.8690 -1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 0.5186 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.2506 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -0.2017 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.6721 1.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9862 0.4109 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4189 0.8467 0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5624 2.2229 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -0.1298 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 0.7097 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 1.2315 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 -0.0705 -1.9891 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9969 0.2953 -2.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3251 0.9281 -1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4128 2.4185 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -1.0506 -0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5199 -2.0745 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -5.1558 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -5.7574 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -5.4120 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -1.3116 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -1.0472 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -2.6839 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -1.8720 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -0.4255 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -2.6109 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -2.1263 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.4625 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 0.5045 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5535 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -0.2131 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 0.8129 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 2.8493 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 0.8346 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -0.0439 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 0.0924 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 5.2282 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 1.8451 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.5425 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 0.6791 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.4645 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -0.1119 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 1.4307 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -0.7801 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 1.7299 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 0.2908 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -0.7001 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2703 2.8440 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 2.7466 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 2.2142 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8604 0.2917 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -1.1010 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 -0.2318 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -1.1790 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 0.0523 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.6201 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.9736 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 2.6315 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 2.7132 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 2.9936 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -3.0534 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -2.3244 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.7774 -2.1675 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 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 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 0 0 0 0 34 35 1 6 0 0 0 23 36 1 0 0 0 0 36 37 1 6 0 0 0 36 5 1 0 0 0 0 36 18 1 0 0 0 0 34 22 1 0 0 0 0 34 26 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 5 41 1 1 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 6 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 M END > <DATABASE_ID> NP0009827 > <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([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,27+,30-,31-,32-/m1/s1 > <INCHI_KEY> JVABUELIHJXLKP-JBOPJBCTSA-N > <FORMULA> C32H46O5 > <MOLECULAR_WEIGHT> 510.715 > <EXACT_MASS> 510.334524581 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 59.84107282218315 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 7.26 > <JCHEM_LOGP> 6.3102855123333335 > <ALOGPS_LOGS> -5.86 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.635178531369572 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.6566913640917065 > <JCHEM_PKA_STRONGEST_BASIC> -6.877060316107512 > <JCHEM_POLAR_SURFACE_AREA> 80.67 > <JCHEM_REFRACTIVITY> 147.2232 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.99e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009827 (Ganoderic acid T-Q)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -0.7717 -5.0909 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -3.6666 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -3.0067 3.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -3.0757 1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -1.7133 1.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9817 -1.6355 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 -1.0198 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2409 -0.5978 -1.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2319 -1.7854 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 0.5679 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 0.6592 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 1.9432 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6361 1.9288 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 0.6226 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 3.1949 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 3.1481 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 4.4010 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -0.0637 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0457 1.0384 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 0.4888 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 0.8690 -1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 0.5186 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.2506 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -0.2017 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.6721 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 0.4109 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4189 0.8467 0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5624 2.2229 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -0.1298 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 0.7097 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 1.2315 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 -0.0705 -1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 0.2953 -2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 0.9281 -1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4128 2.4185 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -1.0506 -0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5199 -2.0745 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -5.1558 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -5.7574 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -5.4120 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -1.3116 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -1.0472 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -2.6839 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -1.8720 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -0.4255 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -2.6109 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -2.1263 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.4625 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 0.5045 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5535 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -0.2131 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 0.8129 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 2.8493 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 0.8346 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -0.0439 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 0.0924 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 5.2282 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 1.8451 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.5425 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 0.6791 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.4645 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -0.1119 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 1.4307 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -0.7801 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 1.7299 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 0.2908 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -0.7001 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2703 2.8440 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 2.7466 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 2.2142 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8604 0.2917 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -1.1010 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 -0.2318 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -1.1790 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 0.0523 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.6201 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.9736 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 2.6315 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 2.7132 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 2.9936 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -3.0534 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -2.3244 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.7774 -2.1675 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 1 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 6 23 36 1 0 36 37 1 6 36 5 1 0 36 18 1 0 34 22 1 0 34 26 1 0 1 38 1 0 1 39 1 0 1 40 1 0 5 41 1 1 6 42 1 0 6 43 1 0 7 44 1 6 8 45 1 6 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 14 54 1 0 14 55 1 0 14 56 1 0 17 57 1 0 19 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 32 74 1 0 32 75 1 0 33 76 1 0 33 77 1 0 35 78 1 0 35 79 1 0 35 80 1 0 37 81 1 0 37 82 1 0 37 83 1 0 M END PDB for NP0009827 (Ganoderic acid T-Q)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 -0.772 -5.091 2.298 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.355 -3.667 2.232 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.445 -3.007 3.317 0.00 0.00 O+0 HETATM 4 O UNK 0 0.107 -3.076 1.064 0.00 0.00 O+0 HETATM 5 C UNK 0 0.497 -1.713 1.036 0.00 0.00 C+0 HETATM 6 C UNK 0 1.982 -1.636 0.628 0.00 0.00 C+0 HETATM 7 C UNK 0 1.999 -1.020 -0.724 0.00 0.00 C+0 HETATM 8 C UNK 0 3.241 -0.598 -1.331 0.00 0.00 C+0 HETATM 9 C UNK 0 4.232 -1.785 -1.476 0.00 0.00 C+0 HETATM 10 C UNK 0 4.024 0.568 -0.952 0.00 0.00 C+0 HETATM 11 C UNK 0 4.558 0.659 0.452 0.00 0.00 C+0 HETATM 12 C UNK 0 5.371 1.943 0.576 0.00 0.00 C+0 HETATM 13 C UNK 0 6.636 1.929 0.891 0.00 0.00 C+0 HETATM 14 C UNK 0 7.289 0.623 1.133 0.00 0.00 C+0 HETATM 15 C UNK 0 7.351 3.195 0.993 0.00 0.00 C+0 HETATM 16 O UNK 0 8.571 3.148 1.298 0.00 0.00 O+0 HETATM 17 O UNK 0 6.709 4.401 0.761 0.00 0.00 O+0 HETATM 18 C UNK 0 0.855 -0.064 -0.649 0.00 0.00 C+0 HETATM 19 C UNK 0 1.046 1.038 0.348 0.00 0.00 C+0 HETATM 20 C UNK 0 0.392 0.489 -1.940 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.046 0.869 -1.949 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.877 0.519 -0.946 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.376 -0.251 0.183 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.972 -0.202 1.357 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.173 0.672 1.477 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.986 0.411 0.209 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.419 0.847 0.387 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.562 2.223 0.981 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.019 -0.130 1.412 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.081 0.710 -0.923 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.147 1.232 -1.119 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.429 -0.071 -1.989 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.997 0.295 -2.214 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.325 0.928 -1.011 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.413 2.418 -1.193 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.197 -1.051 -0.084 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.520 -2.075 -1.149 0.00 0.00 C+0 HETATM 38 H UNK 0 -1.643 -5.156 2.982 0.00 0.00 H+0 HETATM 39 H UNK 0 0.065 -5.757 2.591 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.174 -5.412 1.292 0.00 0.00 H+0 HETATM 41 H UNK 0 0.356 -1.312 2.034 0.00 0.00 H+0 HETATM 42 H UNK 0 2.473 -1.047 1.412 0.00 0.00 H+0 HETATM 43 H UNK 0 2.384 -2.684 0.596 0.00 0.00 H+0 HETATM 44 H UNK 0 1.590 -1.872 -1.412 0.00 0.00 H+0 HETATM 45 H UNK 0 2.989 -0.426 -2.460 0.00 0.00 H+0 HETATM 46 H UNK 0 3.762 -2.611 -2.033 0.00 0.00 H+0 HETATM 47 H UNK 0 4.569 -2.126 -0.493 0.00 0.00 H+0 HETATM 48 H UNK 0 5.122 -1.462 -2.060 0.00 0.00 H+0 HETATM 49 H UNK 0 4.986 0.504 -1.585 0.00 0.00 H+0 HETATM 50 H UNK 0 3.620 1.554 -1.302 0.00 0.00 H+0 HETATM 51 H UNK 0 5.146 -0.213 0.734 0.00 0.00 H+0 HETATM 52 H UNK 0 3.778 0.813 1.231 0.00 0.00 H+0 HETATM 53 H UNK 0 4.814 2.849 0.383 0.00 0.00 H+0 HETATM 54 H UNK 0 8.348 0.835 1.424 0.00 0.00 H+0 HETATM 55 H UNK 0 7.252 -0.044 0.239 0.00 0.00 H+0 HETATM 56 H UNK 0 6.846 0.092 2.007 0.00 0.00 H+0 HETATM 57 H UNK 0 7.280 5.228 0.644 0.00 0.00 H+0 HETATM 58 H UNK 0 1.705 1.845 0.021 0.00 0.00 H+0 HETATM 59 H UNK 0 0.035 1.543 0.466 0.00 0.00 H+0 HETATM 60 H UNK 0 1.407 0.679 1.334 0.00 0.00 H+0 HETATM 61 H UNK 0 0.944 1.464 -2.096 0.00 0.00 H+0 HETATM 62 H UNK 0 0.674 -0.112 -2.838 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.413 1.431 -2.772 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.572 -0.780 2.145 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.895 1.730 1.579 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.802 0.291 2.313 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.021 -0.700 0.120 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.270 2.844 0.355 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.594 2.747 1.113 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.034 2.214 1.992 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.860 0.292 2.431 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.482 -1.101 1.394 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.108 -0.232 1.280 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.507 -1.179 -1.787 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.999 0.052 -2.956 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.446 -0.620 -2.512 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.947 0.974 -3.105 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.961 2.632 -2.208 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.467 2.713 -1.281 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.819 2.994 -0.482 0.00 0.00 H+0 HETATM 81 H UNK 0 0.011 -3.053 -0.965 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.606 -2.324 -1.056 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.282 -1.777 -2.167 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 36 41 CONECT 6 5 7 42 43 CONECT 7 6 8 18 44 CONECT 8 7 9 10 45 CONECT 9 8 46 47 48 CONECT 10 8 11 49 50 CONECT 11 10 12 51 52 CONECT 12 11 13 53 CONECT 13 12 14 15 CONECT 14 13 54 55 56 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 57 CONECT 18 7 19 20 36 CONECT 19 18 58 59 60 CONECT 20 18 21 61 62 CONECT 21 20 22 63 CONECT 22 21 23 34 CONECT 23 22 24 36 CONECT 24 23 25 64 CONECT 25 24 26 65 66 CONECT 26 25 27 34 67 CONECT 27 26 28 29 30 CONECT 28 27 68 69 70 CONECT 29 27 71 72 73 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 74 75 CONECT 33 32 34 76 77 CONECT 34 33 35 22 26 CONECT 35 34 78 79 80 CONECT 36 23 37 5 18 CONECT 37 36 81 82 83 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 21 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 29 CONECT 73 29 CONECT 74 32 CONECT 75 32 CONECT 76 33 CONECT 77 33 CONECT 78 35 CONECT 79 35 CONECT 80 35 CONECT 81 37 CONECT 82 37 CONECT 83 37 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0009827 (Ganoderic acid T-Q)[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([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0009827 (Ganoderic acid T-Q)InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,27+,30-,31-,32-/m1/s1 3D Structure for NP0009827 (Ganoderic acid T-Q) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 510.7150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 510.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]\C(CC[C@@]([H])(C)[C@@]1([H])C[C@]([H])(OC(C)=O)[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)=C(\C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,27+,30-,31-,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JVABUELIHJXLKP-JBOPJBCTSA-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 | NPA008425 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00056478 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8611804 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10436380 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|