Showing NP-Card for Ganodermatriol (NP0021245)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:31:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021245 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganodermatriol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganodermatriol is found in Ganoderma lucidum and Ganoderma sinense. It was first documented in 1986 (PMID: 3783158). Based on a literature review very few articles have been published on 2-[(4R)-4-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]pentylidene]propane-1,3-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021245 (Ganodermatriol)Mrv1652307042107583D 81 84 0 0 0 0 999 V2000 3.0410 1.3733 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.6163 -0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4937 -0.1894 -1.0719 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1005 -1.0016 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5849 -0.1588 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 -0.1321 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.8865 2.8077 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9464 1.7414 2.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 -0.9500 1.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8587 -1.8772 0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.2888 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1613 -1.0243 0.7145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7431 -0.8667 1.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0680 -0.7281 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1258 -2.0354 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -0.1702 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -0.0646 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 0.5184 1.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1392 -0.0743 0.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6127 -0.0018 0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9506 -0.8966 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 1.3621 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 -0.6339 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0208 0.3218 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 -1.3171 -1.5264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2194 -0.3889 -1.9956 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6199 0.4177 -0.8922 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8928 1.8855 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 0.2887 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 0.5915 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 0.5079 -1.9589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7421 0.3288 -0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6276 1.6020 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 0.6878 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 1.6102 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 2.3354 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 1.3380 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -0.9174 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 0.4504 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -1.4944 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -1.8624 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.5566 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 0.3087 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 1.4706 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 2.5658 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -1.4918 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 -0.3168 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 -2.8194 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -1.0234 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -0.6549 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.1179 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -1.7554 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.0042 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -2.8606 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -1.9245 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -2.3200 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -0.3869 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 0.1521 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 1.6060 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -1.1742 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 -0.3450 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -1.7455 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -1.3940 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 1.3439 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 1.6835 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 2.0854 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0305 -1.4246 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -0.0812 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -2.2267 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -1.6282 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 0.2829 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -1.0078 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 2.5151 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 2.1079 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 2.1811 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 0.9314 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.2354 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 1.5122 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 2.4715 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.6111 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 1.7548 0.8884 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 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 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 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 11 1 0 0 0 0 32 14 1 0 0 0 0 29 16 1 0 0 0 0 27 19 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 1 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 6 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 6 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 1 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END 3D MOL for NP0021245 (Ganodermatriol)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 3.0410 1.3733 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.6163 -0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4937 -0.1894 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 -1.0016 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -0.1588 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 -0.1321 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.8865 2.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9464 1.7414 2.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 -0.9500 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 -1.8772 0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.2888 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1613 -1.0243 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.8667 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -0.7281 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1258 -2.0354 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -0.1702 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -0.0646 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 0.5184 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -0.0743 0.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6127 -0.0018 0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9506 -0.8966 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 1.3621 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 -0.6339 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0208 0.3218 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 -1.3171 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 -0.3889 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 0.4177 -0.8922 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8928 1.8855 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 0.2887 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 0.5915 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 0.5079 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 0.3288 -0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6276 1.6020 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 0.6878 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 1.6102 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 2.3354 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 1.3380 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -0.9174 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 0.4504 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -1.4944 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -1.8624 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.5566 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 0.3087 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 1.4706 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 2.5658 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -1.4918 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 -0.3168 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 -2.8194 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -1.0234 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -0.6549 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.1179 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -1.7554 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.0042 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -2.8606 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -1.9245 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -2.3200 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -0.3869 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 0.1521 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 1.6060 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -1.1742 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 -0.3450 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -1.7455 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -1.3940 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 1.3439 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 1.6835 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 2.0854 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0305 -1.4246 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -0.0812 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -2.2267 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -1.6282 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 0.2829 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -1.0078 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 2.5151 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 2.1079 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 2.1811 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 0.9314 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.2354 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 1.5122 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 2.4715 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.6111 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 1.7548 0.8884 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 1 0 5 6 2 3 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 1 32 11 1 0 32 14 1 0 29 16 1 0 27 19 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 1 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 11 49 1 6 12 50 1 0 12 51 1 0 13 52 1 0 13 53 1 0 15 54 1 0 15 55 1 0 15 56 1 0 17 57 1 0 18 58 1 0 18 59 1 0 19 60 1 6 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 22 66 1 0 23 67 1 1 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 31 77 1 0 31 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 M END 3D SDF for NP0021245 (Ganodermatriol)Mrv1652307042107583D 81 84 0 0 0 0 999 V2000 3.0410 1.3733 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.6163 -0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4937 -0.1894 -1.0719 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1005 -1.0016 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5849 -0.1588 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 -0.1321 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.8865 2.8077 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9464 1.7414 2.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 -0.9500 1.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8587 -1.8772 0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.2888 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1613 -1.0243 0.7145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7431 -0.8667 1.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0680 -0.7281 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1258 -2.0354 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -0.1702 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -0.0646 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 0.5184 1.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1392 -0.0743 0.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6127 -0.0018 0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9506 -0.8966 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 1.3621 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 -0.6339 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0208 0.3218 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 -1.3171 -1.5264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2194 -0.3889 -1.9956 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6199 0.4177 -0.8922 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8928 1.8855 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 0.2887 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 0.5915 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 0.5079 -1.9589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7421 0.3288 -0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6276 1.6020 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 0.6878 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 1.6102 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 2.3354 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 1.3380 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -0.9174 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 0.4504 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -1.4944 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -1.8624 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.5566 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 0.3087 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 1.4706 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 2.5658 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -1.4918 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 -0.3168 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 -2.8194 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -1.0234 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -0.6549 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.1179 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -1.7554 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.0042 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -2.8606 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -1.9245 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -2.3200 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -0.3869 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 0.1521 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 1.6060 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -1.1742 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 -0.3450 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -1.7455 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -1.3940 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 1.3439 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 1.6835 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 2.0854 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0305 -1.4246 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -0.0812 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -2.2267 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -1.6282 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 0.2829 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -1.0078 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 2.5151 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 2.1079 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 2.1811 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 0.9314 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.2354 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 1.5122 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 2.4715 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.6111 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 1.7548 0.8884 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 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 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 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 11 1 0 0 0 0 32 14 1 0 0 0 0 29 16 1 0 0 0 0 27 19 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 1 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 6 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 6 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 1 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > <DATABASE_ID> NP0021245 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C(=C([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,26+,28-,29-,30+/m1/s1 > <INCHI_KEY> LIJZGBVDQCTWLG-RVFLQCAWSA-N > <FORMULA> C30H48O3 > <MOLECULAR_WEIGHT> 456.711 > <EXACT_MASS> 456.360345406 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 55.6125658341997 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(4R)-4-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]pentylidene]propane-1,3-diol > <ALOGPS_LOGP> 6.42 > <JCHEM_LOGP> 4.7832085509999995 > <ALOGPS_LOGS> -5.15 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.48615577780036 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.796181198441268 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785394526847346 > <JCHEM_POLAR_SURFACE_AREA> 60.69 > <JCHEM_REFRACTIVITY> 139.2107 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.20e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(4R)-4-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]pentylidene]propane-1,3-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021245 (Ganodermatriol)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 3.0410 1.3733 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.6163 -0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4937 -0.1894 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 -1.0016 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -0.1588 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 -0.1321 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.8865 2.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9464 1.7414 2.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 -0.9500 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 -1.8772 0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.2888 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1613 -1.0243 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.8667 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -0.7281 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1258 -2.0354 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -0.1702 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -0.0646 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 0.5184 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -0.0743 0.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6127 -0.0018 0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9506 -0.8966 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 1.3621 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 -0.6339 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0208 0.3218 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 -1.3171 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 -0.3889 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 0.4177 -0.8922 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8928 1.8855 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 0.2887 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 0.5915 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 0.5079 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 0.3288 -0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6276 1.6020 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 0.6878 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 1.6102 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 2.3354 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 1.3380 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -0.9174 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 0.4504 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -1.4944 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -1.8624 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.5566 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 0.3087 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 1.4706 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 2.5658 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -1.4918 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 -0.3168 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 -2.8194 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -1.0234 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -0.6549 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.1179 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -1.7554 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.0042 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -2.8606 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -1.9245 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -2.3200 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -0.3869 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 0.1521 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 1.6060 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -1.1742 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 -0.3450 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -1.7455 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -1.3940 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 1.3439 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 1.6835 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 2.0854 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0305 -1.4246 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -0.0812 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -2.2267 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -1.6282 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 0.2829 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -1.0078 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 2.5151 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 2.1079 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 2.1811 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 0.9314 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.2354 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 1.5122 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 2.4715 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.6111 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 1.7548 0.8884 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 1 0 5 6 2 3 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 1 32 11 1 0 32 14 1 0 29 16 1 0 27 19 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 1 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 11 49 1 6 12 50 1 0 12 51 1 0 13 52 1 0 13 53 1 0 15 54 1 0 15 55 1 0 15 56 1 0 17 57 1 0 18 58 1 0 18 59 1 0 19 60 1 6 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 22 66 1 0 23 67 1 1 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 31 77 1 0 31 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 M END PDB for NP0021245 (Ganodermatriol)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.041 1.373 -2.129 0.00 0.00 C+0 HETATM 2 C UNK 0 3.264 0.616 -0.784 0.00 0.00 C+0 HETATM 3 C UNK 0 4.494 -0.189 -1.072 0.00 0.00 C+0 HETATM 4 C UNK 0 5.101 -1.002 0.017 0.00 0.00 C+0 HETATM 5 C UNK 0 5.585 -0.159 1.121 0.00 0.00 C+0 HETATM 6 C UNK 0 6.773 -0.132 1.663 0.00 0.00 C+0 HETATM 7 C UNK 0 6.931 0.887 2.808 0.00 0.00 C+0 HETATM 8 O UNK 0 7.946 1.741 2.373 0.00 0.00 O+0 HETATM 9 C UNK 0 7.942 -0.950 1.339 0.00 0.00 C+0 HETATM 10 O UNK 0 7.859 -1.877 0.365 0.00 0.00 O+0 HETATM 11 C UNK 0 2.085 -0.289 -0.578 0.00 0.00 C+0 HETATM 12 C UNK 0 2.161 -1.024 0.715 0.00 0.00 C+0 HETATM 13 C UNK 0 0.743 -0.867 1.357 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.068 -0.728 0.125 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.126 -2.035 -0.607 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.419 -0.170 0.338 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.008 -0.065 1.498 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.392 0.518 1.618 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.139 -0.074 0.411 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.613 -0.002 0.586 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.951 -0.897 1.790 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.146 1.362 0.894 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.280 -0.634 -0.601 0.00 0.00 C+0 HETATM 24 O UNK 0 -7.021 0.322 -1.297 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.309 -1.317 -1.526 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.219 -0.389 -1.996 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.620 0.418 -0.892 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.893 1.886 -1.134 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.120 0.289 -0.857 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.377 0.592 -1.898 0.00 0.00 C+0 HETATM 31 C UNK 0 0.108 0.508 -1.959 0.00 0.00 C+0 HETATM 32 C UNK 0 0.742 0.329 -0.617 0.00 0.00 C+0 HETATM 33 C UNK 0 0.628 1.602 0.190 0.00 0.00 C+0 HETATM 34 H UNK 0 2.598 0.688 -2.851 0.00 0.00 H+0 HETATM 35 H UNK 0 4.074 1.610 -2.482 0.00 0.00 H+0 HETATM 36 H UNK 0 2.562 2.335 -1.969 0.00 0.00 H+0 HETATM 37 H UNK 0 3.392 1.338 -0.015 0.00 0.00 H+0 HETATM 38 H UNK 0 4.307 -0.917 -1.926 0.00 0.00 H+0 HETATM 39 H UNK 0 5.318 0.450 -1.491 0.00 0.00 H+0 HETATM 40 H UNK 0 5.997 -1.494 -0.493 0.00 0.00 H+0 HETATM 41 H UNK 0 4.505 -1.862 0.370 0.00 0.00 H+0 HETATM 42 H UNK 0 4.805 0.557 1.520 0.00 0.00 H+0 HETATM 43 H UNK 0 7.189 0.309 3.699 0.00 0.00 H+0 HETATM 44 H UNK 0 6.013 1.471 2.856 0.00 0.00 H+0 HETATM 45 H UNK 0 7.889 2.566 2.932 0.00 0.00 H+0 HETATM 46 H UNK 0 8.233 -1.492 2.290 0.00 0.00 H+0 HETATM 47 H UNK 0 8.851 -0.317 1.123 0.00 0.00 H+0 HETATM 48 H UNK 0 7.953 -2.819 0.641 0.00 0.00 H+0 HETATM 49 H UNK 0 2.108 -1.023 -1.446 0.00 0.00 H+0 HETATM 50 H UNK 0 2.847 -0.655 1.465 0.00 0.00 H+0 HETATM 51 H UNK 0 2.228 -2.118 0.506 0.00 0.00 H+0 HETATM 52 H UNK 0 0.494 -1.755 1.941 0.00 0.00 H+0 HETATM 53 H UNK 0 0.749 0.004 2.018 0.00 0.00 H+0 HETATM 54 H UNK 0 0.429 -2.861 -0.082 0.00 0.00 H+0 HETATM 55 H UNK 0 0.304 -1.925 -1.598 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.195 -2.320 -0.726 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.529 -0.387 2.391 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.914 0.152 2.511 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.391 1.606 1.610 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.869 -1.174 0.455 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.925 -0.345 2.731 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.207 -1.746 1.799 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.938 -1.394 1.610 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.839 1.344 1.784 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.802 1.684 0.050 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.364 2.085 1.146 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.030 -1.425 -0.306 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.551 -0.081 -2.022 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.883 -2.227 -1.094 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.875 -1.628 -2.434 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.670 0.283 -2.770 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.479 -1.008 -2.543 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.500 2.515 -0.299 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.935 2.108 -1.392 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.285 2.181 -2.023 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.875 0.931 -2.793 0.00 0.00 H+0 HETATM 77 H UNK 0 0.411 -0.235 -2.696 0.00 0.00 H+0 HETATM 78 H UNK 0 0.419 1.512 -2.352 0.00 0.00 H+0 HETATM 79 H UNK 0 0.517 2.471 -0.509 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.304 1.611 0.813 0.00 0.00 H+0 HETATM 81 H UNK 0 1.464 1.755 0.888 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 11 37 CONECT 3 2 4 38 39 CONECT 4 3 5 40 41 CONECT 5 4 6 42 CONECT 6 5 7 9 CONECT 7 6 8 43 44 CONECT 8 7 45 CONECT 9 6 10 46 47 CONECT 10 9 48 CONECT 11 2 12 32 49 CONECT 12 11 13 50 51 CONECT 13 12 14 52 53 CONECT 14 13 15 16 32 CONECT 15 14 54 55 56 CONECT 16 14 17 29 CONECT 17 16 18 57 CONECT 18 17 19 58 59 CONECT 19 18 20 27 60 CONECT 20 19 21 22 23 CONECT 21 20 61 62 63 CONECT 22 20 64 65 66 CONECT 23 20 24 25 67 CONECT 24 23 68 CONECT 25 23 26 69 70 CONECT 26 25 27 71 72 CONECT 27 26 28 29 19 CONECT 28 27 73 74 75 CONECT 29 27 30 16 CONECT 30 29 31 76 CONECT 31 30 32 77 78 CONECT 32 31 33 11 14 CONECT 33 32 79 80 81 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 13 CONECT 53 13 CONECT 54 15 CONECT 55 15 CONECT 56 15 CONECT 57 17 CONECT 58 18 CONECT 59 18 CONECT 60 19 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 30 CONECT 77 31 CONECT 78 31 CONECT 79 33 CONECT 80 33 CONECT 81 33 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0021245 (Ganodermatriol)[H]OC([H])([H])C(=C([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0021245 (Ganodermatriol)InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,26+,28-,29-,30+/m1/s1 3D Structure for NP0021245 (Ganodermatriol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.7110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.36035 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(4R)-4-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]pentylidene]propane-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(4R)-4-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]pentylidene]propane-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,26+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LIJZGBVDQCTWLG-RVFLQCAWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species Where Detected |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007576 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 19989689 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21124247 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|