Showing NP-Card for 3beta-Hydroxy-lanosta-8,24-dien-21-al (NP0006954)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:52:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:56:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-Hydroxy-lanosta-8,24-dien-21-al | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta-Hydroxy-lanosta-8,24-dien-21-al is found in Inonotus obliquus. It was first documented in 1984 (PMID: 17340294). Based on a literature review very few articles have been published on 3beta-hydroxy-lanosta-8,24-dien-21-al. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al)Mrv1652307012119083D 80 83 0 0 0 0 999 V2000 9.0917 -1.4525 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 -0.5332 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 0.8629 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 -0.9601 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -0.0528 0.5552 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5557 -0.6498 -0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3540 0.2252 0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5990 1.5351 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 2.4801 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.4717 -0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0061 -1.8197 0.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5363 -1.9311 0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1207 -0.9446 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3025 -1.4324 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -0.4146 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.7029 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 1.6770 -0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4448 1.2061 -1.1593 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8658 0.2314 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8183 0.8466 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 1.0105 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5388 1.9458 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.6476 -1.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0931 1.6667 -1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7383 0.3259 -1.7362 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1228 0.5037 -1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -0.2352 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2468 0.5668 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 -1.6720 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.3008 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6808 -0.9576 1.1941 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2018 -1.0610 1.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9878 -0.8391 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 -2.1645 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3538 -2.0398 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 1.0594 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 1.5202 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8823 1.0287 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -1.9857 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 0.9757 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.0009 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.6681 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -0.7705 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.3353 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 1.6745 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -0.5702 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -1.8931 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -2.5863 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -2.9739 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -1.7244 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -0.7760 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -2.4416 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.3936 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 2.5953 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 2.0247 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 0.7321 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 2.1060 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.7633 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 1.0915 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1581 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 2.3467 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 2.8638 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 1.4907 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.1229 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 2.6808 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 1.9541 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 2.4460 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -0.3913 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 -0.3191 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 1.6596 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 0.2053 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 0.3711 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -2.3940 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 -1.7549 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 -1.8691 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.9761 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -0.5203 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -2.0155 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -0.5765 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.1062 1.4772 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 2 4 2 3 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 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 16 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 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 1 0 0 0 0 31 32 1 0 0 0 0 19 10 1 0 0 0 0 30 21 1 0 0 0 0 19 13 1 0 0 0 0 32 15 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 1 0 0 0 8 45 1 0 0 0 0 10 46 1 6 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 6 0 0 0 26 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 6 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END 3D MOL for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 9.0917 -1.4525 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 -0.5332 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 0.8629 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 -0.9601 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -0.0528 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -0.6498 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.2252 0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5990 1.5351 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 2.4801 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.4717 -0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0061 -1.8197 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -1.9311 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -0.9446 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3025 -1.4324 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -0.4146 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.7029 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 1.6770 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 1.2061 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.2314 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8183 0.8466 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 1.0105 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5388 1.9458 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.6476 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 1.6667 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 0.3259 -1.7362 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1228 0.5037 -1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -0.2352 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2468 0.5668 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 -1.6720 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.3008 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6808 -0.9576 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -1.0610 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9878 -0.8391 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 -2.1645 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3538 -2.0398 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 1.0594 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 1.5202 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8823 1.0287 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -1.9857 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 0.9757 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.0009 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.6681 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -0.7705 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.3353 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 1.6745 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -0.5702 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -1.8931 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -2.5863 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -2.9739 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -1.7244 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -0.7760 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -2.4416 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.3936 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 2.5953 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 2.0247 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 0.7321 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 2.1060 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.7633 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 1.0915 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1581 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 2.3467 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 2.8638 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 1.4907 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.1229 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 2.6808 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 1.9541 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 2.4460 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -0.3913 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 -0.3191 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 1.6596 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 0.2053 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 0.3711 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -2.3940 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 -1.7549 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 -1.8691 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.9761 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -0.5203 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -2.0155 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -0.5765 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.1062 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 16 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 19 10 1 0 30 21 1 0 19 13 1 0 32 15 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 1 8 45 1 0 10 46 1 6 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 6 26 69 1 0 28 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 29 75 1 0 30 76 1 6 31 77 1 0 31 78 1 0 32 79 1 0 32 80 1 0 M END 3D SDF for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al)Mrv1652307012119083D 80 83 0 0 0 0 999 V2000 9.0917 -1.4525 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 -0.5332 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 0.8629 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 -0.9601 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -0.0528 0.5552 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5557 -0.6498 -0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3540 0.2252 0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5990 1.5351 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 2.4801 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.4717 -0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0061 -1.8197 0.2882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5363 -1.9311 0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1207 -0.9446 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3025 -1.4324 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -0.4146 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.7029 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 1.6770 -0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4448 1.2061 -1.1593 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8658 0.2314 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8183 0.8466 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 1.0105 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5388 1.9458 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.6476 -1.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0931 1.6667 -1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7383 0.3259 -1.7362 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1228 0.5037 -1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -0.2352 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2468 0.5668 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 -1.6720 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.3008 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6808 -0.9576 1.1941 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2018 -1.0610 1.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9878 -0.8391 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 -2.1645 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3538 -2.0398 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 1.0594 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 1.5202 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8823 1.0287 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -1.9857 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 0.9757 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.0009 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.6681 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -0.7705 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.3353 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 1.6745 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -0.5702 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -1.8931 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -2.5863 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -2.9739 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -1.7244 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -0.7760 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -2.4416 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.3936 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 2.5953 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 2.0247 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 0.7321 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 2.1060 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.7633 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 1.0915 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1581 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 2.3467 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 2.8638 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 1.4907 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.1229 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 2.6808 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 1.9541 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 2.4460 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -0.3913 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 -0.3191 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 1.6596 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 0.2053 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 0.3711 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -2.3940 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 -1.7549 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 -1.8691 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.9761 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -0.5203 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -2.0155 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -0.5765 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.1062 1.4772 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 2 4 2 3 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 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 16 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 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 1 0 0 0 0 31 32 1 0 0 0 0 19 10 1 0 0 0 0 30 21 1 0 0 0 0 19 13 1 0 0 0 0 32 15 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 1 0 0 0 8 45 1 0 0 0 0 10 46 1 6 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 6 0 0 0 26 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 6 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <DATABASE_ID> NP0006954 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])=O)C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1 > <INCHI_KEY> BDXXTCGLJBYHHM-ILLHTMCHSA-N > <FORMULA> C30H48O2 > <MOLECULAR_WEIGHT> 440.712 > <EXACT_MASS> 440.365430786 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 54.60870692536675 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enal > <ALOGPS_LOGP> 6.81 > <JCHEM_LOGP> 6.483781685666668 > <ALOGPS_LOGS> -5.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.553786825962863 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.40728323448328 > <JCHEM_PKA_STRONGEST_BASIC> -0.806973380931069 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 135.31059999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.18e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enal > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 9.0917 -1.4525 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 -0.5332 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 0.8629 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 -0.9601 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -0.0528 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -0.6498 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.2252 0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5990 1.5351 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 2.4801 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.4717 -0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0061 -1.8197 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -1.9311 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -0.9446 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3025 -1.4324 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -0.4146 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.7029 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 1.6770 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 1.2061 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.2314 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8183 0.8466 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 1.0105 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5388 1.9458 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.6476 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 1.6667 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 0.3259 -1.7362 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1228 0.5037 -1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -0.2352 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2468 0.5668 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 -1.6720 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -0.3008 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6808 -0.9576 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -1.0610 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9878 -0.8391 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 -2.1645 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3538 -2.0398 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 1.0594 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 1.5202 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8823 1.0287 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -1.9857 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 0.9757 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.0009 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.6681 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -0.7705 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.3353 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 1.6745 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -0.5702 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -1.8931 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -2.5863 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -2.9739 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -1.7244 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -0.7760 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -2.4416 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.3936 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 2.5953 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 2.0247 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 0.7321 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 2.1060 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.7633 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 1.0915 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1581 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 2.3467 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 2.8638 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 1.4907 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.1229 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 2.6808 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 1.9541 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 2.4460 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -0.3913 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6056 -0.3191 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 1.6596 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 0.2053 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 0.3711 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -2.3940 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 -1.7549 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 -1.8691 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.9761 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -0.5203 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -2.0155 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -0.5765 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.1062 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 16 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 19 10 1 0 30 21 1 0 19 13 1 0 32 15 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 1 8 45 1 0 10 46 1 6 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 6 26 69 1 0 28 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 29 75 1 0 30 76 1 6 31 77 1 0 31 78 1 0 32 79 1 0 32 80 1 0 M END PDB for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al)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 9.092 -1.452 -0.736 0.00 0.00 C+0 HETATM 2 C UNK 0 7.966 -0.533 -0.446 0.00 0.00 C+0 HETATM 3 C UNK 0 7.979 0.863 -0.943 0.00 0.00 C+0 HETATM 4 C UNK 0 6.939 -0.960 0.263 0.00 0.00 C+0 HETATM 5 C UNK 0 5.816 -0.053 0.555 0.00 0.00 C+0 HETATM 6 C UNK 0 4.556 -0.650 -0.031 0.00 0.00 C+0 HETATM 7 C UNK 0 3.354 0.225 0.227 0.00 0.00 C+0 HETATM 8 C UNK 0 3.599 1.535 -0.393 0.00 0.00 C+0 HETATM 9 O UNK 0 3.937 2.480 0.293 0.00 0.00 O+0 HETATM 10 C UNK 0 2.151 -0.472 -0.384 0.00 0.00 C+0 HETATM 11 C UNK 0 2.006 -1.820 0.288 0.00 0.00 C+0 HETATM 12 C UNK 0 0.536 -1.931 0.704 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.121 -0.945 -0.183 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.303 -1.432 -1.581 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.412 -0.415 0.317 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.834 0.703 -0.268 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.950 1.677 -0.939 0.00 0.00 C+0 HETATM 18 C UNK 0 0.445 1.206 -1.159 0.00 0.00 C+0 HETATM 19 C UNK 0 0.866 0.231 -0.119 0.00 0.00 C+0 HETATM 20 C UNK 0 0.818 0.847 1.258 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.305 1.010 -0.254 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.539 1.946 0.897 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.615 1.648 -1.587 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.093 1.667 -1.884 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.738 0.326 -1.736 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.123 0.504 -1.855 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.484 -0.235 -0.363 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.247 0.567 0.630 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.016 -1.672 -0.291 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.018 -0.301 -0.123 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.681 -0.958 1.194 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.202 -1.061 1.394 0.00 0.00 C+0 HETATM 33 H UNK 0 9.988 -0.839 -1.027 0.00 0.00 H+0 HETATM 34 H UNK 0 8.851 -2.164 -1.551 0.00 0.00 H+0 HETATM 35 H UNK 0 9.354 -2.040 0.152 0.00 0.00 H+0 HETATM 36 H UNK 0 7.060 1.059 -1.522 0.00 0.00 H+0 HETATM 37 H UNK 0 8.037 1.520 -0.040 0.00 0.00 H+0 HETATM 38 H UNK 0 8.882 1.029 -1.543 0.00 0.00 H+0 HETATM 39 H UNK 0 6.894 -1.986 0.648 0.00 0.00 H+0 HETATM 40 H UNK 0 5.977 0.976 0.207 0.00 0.00 H+0 HETATM 41 H UNK 0 5.696 -0.001 1.658 0.00 0.00 H+0 HETATM 42 H UNK 0 4.454 -1.668 0.390 0.00 0.00 H+0 HETATM 43 H UNK 0 4.732 -0.771 -1.121 0.00 0.00 H+0 HETATM 44 H UNK 0 3.233 0.335 1.324 0.00 0.00 H+0 HETATM 45 H UNK 0 3.484 1.675 -1.450 0.00 0.00 H+0 HETATM 46 H UNK 0 2.369 -0.570 -1.467 0.00 0.00 H+0 HETATM 47 H UNK 0 2.605 -1.893 1.221 0.00 0.00 H+0 HETATM 48 H UNK 0 2.278 -2.586 -0.460 0.00 0.00 H+0 HETATM 49 H UNK 0 0.227 -2.974 0.420 0.00 0.00 H+0 HETATM 50 H UNK 0 0.406 -1.724 1.768 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.039 -0.776 -2.126 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.754 -2.442 -1.553 0.00 0.00 H+0 HETATM 53 H UNK 0 0.623 -1.394 -2.187 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.945 2.595 -0.284 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.346 2.025 -1.920 0.00 0.00 H+0 HETATM 56 H UNK 0 0.557 0.732 -2.154 0.00 0.00 H+0 HETATM 57 H UNK 0 1.118 2.106 -1.065 0.00 0.00 H+0 HETATM 58 H UNK 0 1.418 1.763 1.258 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.208 1.091 1.542 0.00 0.00 H+0 HETATM 60 H UNK 0 1.261 0.158 2.005 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.575 2.347 1.327 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.057 2.864 0.505 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.068 1.491 1.748 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.102 1.123 -2.417 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.242 2.681 -1.563 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.187 1.954 -2.973 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.637 2.446 -1.330 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.385 -0.391 -2.487 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.606 -0.319 -2.053 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.132 1.660 0.536 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.093 0.205 1.683 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.343 0.371 0.439 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.322 -2.394 -0.722 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.016 -1.755 -0.729 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.147 -1.869 0.812 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.586 -0.976 -0.918 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.223 -0.520 2.052 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.068 -2.015 1.114 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.965 -0.577 2.372 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.839 -2.106 1.477 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 4 CONECT 3 2 36 37 38 CONECT 4 2 5 39 CONECT 5 4 6 40 41 CONECT 6 5 7 42 43 CONECT 7 6 8 10 44 CONECT 8 7 9 45 CONECT 9 8 CONECT 10 7 11 19 46 CONECT 11 10 12 47 48 CONECT 12 11 13 49 50 CONECT 13 12 14 15 19 CONECT 14 13 51 52 53 CONECT 15 13 16 32 CONECT 16 15 17 21 CONECT 17 16 18 54 55 CONECT 18 17 19 56 57 CONECT 19 18 20 10 13 CONECT 20 19 58 59 60 CONECT 21 16 22 23 30 CONECT 22 21 61 62 63 CONECT 23 21 24 64 65 CONECT 24 23 25 66 67 CONECT 25 24 26 27 68 CONECT 26 25 69 CONECT 27 25 28 29 30 CONECT 28 27 70 71 72 CONECT 29 27 73 74 75 CONECT 30 27 31 21 76 CONECT 31 30 32 77 78 CONECT 32 31 15 79 80 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 3 CONECT 38 3 CONECT 39 4 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 17 CONECT 55 17 CONECT 56 18 CONECT 57 18 CONECT 58 20 CONECT 59 20 CONECT 60 20 CONECT 61 22 CONECT 62 22 CONECT 63 22 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 24 CONECT 68 25 CONECT 69 26 CONECT 70 28 CONECT 71 28 CONECT 72 28 CONECT 73 29 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 32 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])=O)C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al)InChI=1S/C30H48O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1 3D Structure for NP0006954 (3beta-Hydroxy-lanosta-8,24-dien-21-al) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 440.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 440.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC[C@@H](C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BDXXTCGLJBYHHM-ILLHTMCHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA009038 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24716765 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 44581610 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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