Showing NP-Card for Sublateriol C (NP0025706)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025706 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sublateriol C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sublateriol C is found in Naematoloma sublateritium and Naematoloma sublateritium (FR.) KARST. . It was first documented in 2001 (Yaoita, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025706 (Sublateriol C)Mrv1652306192119453D 86 89 0 0 0 0 999 V2000 2.2366 3.0528 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 4.0288 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0253 5.3407 -2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 4.3602 -2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 3.4544 -0.9982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4774 3.1864 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 2.1509 -0.8479 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7792 1.7389 0.6263 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2317 0.2756 0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5593 -0.0106 0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5288 0.9783 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 -0.7860 0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6588 -2.2411 0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4535 -3.0980 1.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2207 -2.2162 0.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8650 -2.4273 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -2.5080 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -3.7198 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.1063 2.6800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7997 -3.2010 2.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2605 -3.6558 2.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5207 -3.7852 3.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -5.0660 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -2.6779 1.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6075 -2.9586 2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 -1.2041 2.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9213 -0.3988 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -0.8181 1.6741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4387 -1.6840 2.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2968 -1.2813 3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.3929 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.1573 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.2626 0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6757 0.5419 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -0.7911 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0316 -0.6473 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 2.7643 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 2.1457 -3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 3.5019 -4.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 6.0631 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 5.8120 -3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 5.1881 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.5378 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 4.1986 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 4.0513 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 2.2723 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.3525 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 1.9241 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 2.4130 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 0.1918 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.9786 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -0.0171 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 0.7198 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -0.6809 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -2.6318 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -2.2924 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -3.3521 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -4.0481 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.8228 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -2.2142 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -3.4735 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -4.5224 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -4.0851 3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -5.1456 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.3415 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -2.8228 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -4.2851 4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -4.3864 4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 -5.3548 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -5.8396 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -5.0963 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -2.8243 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 -2.1567 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -0.9821 3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -0.4475 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -0.8873 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 0.2462 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -0.2433 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -1.9010 4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -1.3266 4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.6686 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.2032 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.4950 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.3220 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -0.8394 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 0.3704 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 2 0 0 0 0 17 15 1 0 0 0 0 12 13 1 0 0 0 0 35 33 1 0 0 0 0 33 32 1 0 0 0 0 9 8 1 0 0 0 0 9 12 1 0 0 0 0 26 24 1 0 0 0 0 9 10 1 0 0 0 0 35 15 1 0 0 0 0 8 7 1 0 0 0 0 26 28 1 0 0 0 0 7 5 1 0 0 0 0 29 30 1 1 0 0 0 5 2 1 0 0 0 0 24 21 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 15 14 1 0 0 0 0 35 36 1 1 0 0 0 14 13 1 0 0 0 0 15 16 1 6 0 0 0 12 35 1 0 0 0 0 2 3 1 0 0 0 0 29 31 1 0 0 0 0 20 65 1 6 0 0 0 20 19 1 0 0 0 0 5 6 1 0 0 0 0 19 18 1 0 0 0 0 26 27 1 0 0 0 0 18 17 2 0 0 0 0 10 11 1 0 0 0 0 31 17 1 0 0 0 0 2 4 1 6 0 0 0 21 20 1 0 0 0 0 21 22 1 1 0 0 0 29 28 1 0 0 0 0 21 23 1 0 0 0 0 29 20 1 0 0 0 0 33 34 1 0 0 0 0 25 73 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 26 74 1 1 0 0 0 24 72 1 6 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 18 62 1 0 0 0 0 33 82 1 1 0 0 0 32 81 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 12 54 1 6 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 9 50 1 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 5 44 1 1 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 6 45 1 0 0 0 0 27 75 1 0 0 0 0 11 53 1 0 0 0 0 4 43 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 34 83 1 0 0 0 0 M END 3D MOL for NP0025706 (Sublateriol C)RDKit 3D 86 89 0 0 0 0 0 0 0 0999 V2000 2.2366 3.0528 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 4.0288 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0253 5.3407 -2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 4.3602 -2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 3.4544 -0.9982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4774 3.1864 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 2.1509 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 1.7389 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 0.2756 0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5593 -0.0106 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 0.9783 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 -0.7860 0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6588 -2.2411 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -3.0980 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -2.2162 0.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8650 -2.4273 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -2.5080 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -3.7198 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.1063 2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.2010 2.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2605 -3.6558 2.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5207 -3.7852 3.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -5.0660 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -2.6779 1.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6075 -2.9586 2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 -1.2041 2.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9213 -0.3988 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -0.8181 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -1.6840 2.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2968 -1.2813 3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.3929 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.1573 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.2626 0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6757 0.5419 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -0.7911 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0316 -0.6473 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 2.7643 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 2.1457 -3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 3.5019 -4.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 6.0631 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 5.8120 -3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 5.1881 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.5378 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 4.1986 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 4.0513 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 2.2723 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.3525 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 1.9241 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 2.4130 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 0.1918 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.9786 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -0.0171 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 0.7198 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -0.6809 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -2.6318 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -2.2924 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -3.3521 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -4.0481 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.8228 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -2.2142 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -3.4735 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -4.5224 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -4.0851 3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -5.1456 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.3415 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -2.8228 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -4.2851 4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -4.3864 4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 -5.3548 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -5.8396 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -5.0963 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -2.8243 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 -2.1567 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -0.9821 3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -0.4475 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -0.8873 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 0.2462 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -0.2433 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -1.9010 4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -1.3266 4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.6686 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.2032 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.4950 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.3220 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -0.8394 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 0.3704 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 2 0 17 15 1 0 12 13 1 0 35 33 1 0 33 32 1 0 9 8 1 0 9 12 1 0 26 24 1 0 9 10 1 0 35 15 1 0 8 7 1 0 26 28 1 0 7 5 1 0 29 30 1 1 5 2 1 0 24 21 1 0 2 1 1 0 24 25 1 0 15 14 1 0 35 36 1 1 14 13 1 0 15 16 1 6 12 35 1 0 2 3 1 0 29 31 1 0 20 65 1 6 20 19 1 0 5 6 1 0 19 18 1 0 26 27 1 0 18 17 2 0 10 11 1 0 31 17 1 0 2 4 1 6 21 20 1 0 21 22 1 1 29 28 1 0 21 23 1 0 29 20 1 0 33 34 1 0 25 73 1 0 8 48 1 0 8 49 1 0 26 74 1 1 24 72 1 6 28 76 1 0 28 77 1 0 19 63 1 0 19 64 1 0 18 62 1 0 33 82 1 1 32 81 1 0 30 78 1 0 30 79 1 0 30 80 1 0 14 57 1 0 14 58 1 0 12 54 1 6 13 55 1 0 13 56 1 0 9 50 1 1 10 51 1 0 10 52 1 0 7 46 1 0 7 47 1 0 5 44 1 1 1 37 1 0 1 38 1 0 1 39 1 0 36 84 1 0 36 85 1 0 36 86 1 0 16 59 1 0 16 60 1 0 16 61 1 0 3 40 1 0 3 41 1 0 3 42 1 0 6 45 1 0 27 75 1 0 11 53 1 0 4 43 1 0 22 66 1 0 22 67 1 0 22 68 1 0 23 69 1 0 23 70 1 0 23 71 1 0 34 83 1 0 M END 3D SDF for NP0025706 (Sublateriol C)Mrv1652306192119453D 86 89 0 0 0 0 999 V2000 2.2366 3.0528 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 4.0288 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0253 5.3407 -2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 4.3602 -2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 3.4544 -0.9982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4774 3.1864 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 2.1509 -0.8479 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7792 1.7389 0.6263 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2317 0.2756 0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5593 -0.0106 0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5288 0.9783 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 -0.7860 0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6588 -2.2411 0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4535 -3.0980 1.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2207 -2.2162 0.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8650 -2.4273 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -2.5080 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -3.7198 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.1063 2.6800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7997 -3.2010 2.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2605 -3.6558 2.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5207 -3.7852 3.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -5.0660 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -2.6779 1.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6075 -2.9586 2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 -1.2041 2.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9213 -0.3988 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -0.8181 1.6741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4387 -1.6840 2.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2968 -1.2813 3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.3929 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.1573 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.2626 0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6757 0.5419 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -0.7911 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0316 -0.6473 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 2.7643 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 2.1457 -3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 3.5019 -4.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 6.0631 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 5.8120 -3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 5.1881 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.5378 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 4.1986 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 4.0513 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 2.2723 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.3525 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 1.9241 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 2.4130 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 0.1918 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.9786 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -0.0171 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 0.7198 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -0.6809 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -2.6318 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -2.2924 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -3.3521 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -4.0481 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.8228 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -2.2142 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -3.4735 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -4.5224 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -4.0851 3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -5.1456 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.3415 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -2.8228 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -4.2851 4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -4.3864 4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 -5.3548 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -5.8396 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -5.0963 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -2.8243 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 -2.1567 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -0.9821 3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -0.4475 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -0.8873 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 0.2462 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -0.2433 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -1.9010 4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -1.3266 4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.6686 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.2032 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.4950 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.3220 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -0.8394 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 0.3704 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 2 0 0 0 0 17 15 1 0 0 0 0 12 13 1 0 0 0 0 35 33 1 0 0 0 0 33 32 1 0 0 0 0 9 8 1 0 0 0 0 9 12 1 0 0 0 0 26 24 1 0 0 0 0 9 10 1 0 0 0 0 35 15 1 0 0 0 0 8 7 1 0 0 0 0 26 28 1 0 0 0 0 7 5 1 0 0 0 0 29 30 1 1 0 0 0 5 2 1 0 0 0 0 24 21 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 15 14 1 0 0 0 0 35 36 1 1 0 0 0 14 13 1 0 0 0 0 15 16 1 6 0 0 0 12 35 1 0 0 0 0 2 3 1 0 0 0 0 29 31 1 0 0 0 0 20 65 1 6 0 0 0 20 19 1 0 0 0 0 5 6 1 0 0 0 0 19 18 1 0 0 0 0 26 27 1 0 0 0 0 18 17 2 0 0 0 0 10 11 1 0 0 0 0 31 17 1 0 0 0 0 2 4 1 6 0 0 0 21 20 1 0 0 0 0 21 22 1 1 0 0 0 29 28 1 0 0 0 0 21 23 1 0 0 0 0 29 20 1 0 0 0 0 33 34 1 0 0 0 0 25 73 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 26 74 1 1 0 0 0 24 72 1 6 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 18 62 1 0 0 0 0 33 82 1 1 0 0 0 32 81 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 12 54 1 6 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 9 50 1 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 5 44 1 1 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 6 45 1 0 0 0 0 27 75 1 0 0 0 0 11 53 1 0 0 0 0 4 43 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 34 83 1 0 0 0 0 M END > <DATABASE_ID> NP0025706 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[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])(O[H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h9,14,17-18,21-25,31-36H,8,10-13,15-16H2,1-7H3/t17-,18-,21-,22+,23+,24+,25+,28-,29+,30+/m1/s1 > <INCHI_KEY> LLGNEUSXABUCAV-RJYXHMBWSA-N > <FORMULA> C30H50O6 > <MOLECULAR_WEIGHT> 506.724 > <EXACT_MASS> 506.36073933 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 58.9359803006374 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4R,5R,7R,11S,14R,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-4,5,16-triol > <ALOGPS_LOGP> 3.26 > <JCHEM_LOGP> 1.6957799530000002 > <ALOGPS_LOGS> -4.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.022432757571064 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.420623462502316 > <JCHEM_PKA_STRONGEST_BASIC> -0.5161825926391678 > <JCHEM_POLAR_SURFACE_AREA> 121.38000000000001 > <JCHEM_REFRACTIVITY> 142.5836 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.69e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4R,5R,7R,11S,14R,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-4,5,16-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025706 (Sublateriol C)RDKit 3D 86 89 0 0 0 0 0 0 0 0999 V2000 2.2366 3.0528 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 4.0288 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0253 5.3407 -2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 4.3602 -2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 3.4544 -0.9982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4774 3.1864 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 2.1509 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 1.7389 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 0.2756 0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5593 -0.0106 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 0.9783 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 -0.7860 0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6588 -2.2411 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -3.0980 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -2.2162 0.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8650 -2.4273 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -2.5080 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -3.7198 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.1063 2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.2010 2.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2605 -3.6558 2.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5207 -3.7852 3.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -5.0660 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -2.6779 1.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6075 -2.9586 2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 -1.2041 2.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9213 -0.3988 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -0.8181 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -1.6840 2.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2968 -1.2813 3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.3929 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.1573 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.2626 0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6757 0.5419 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -0.7911 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0316 -0.6473 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 2.7643 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 2.1457 -3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 3.5019 -4.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 6.0631 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 5.8120 -3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 5.1881 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.5378 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 4.1986 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 4.0513 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 2.2723 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.3525 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 1.9241 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 2.4130 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 0.1918 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.9786 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -0.0171 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 0.7198 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -0.6809 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -2.6318 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -2.2924 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -3.3521 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -4.0481 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.8228 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -2.2142 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -3.4735 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -4.5224 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -4.0851 3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -5.1456 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.3415 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -2.8228 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -4.2851 4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -4.3864 4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 -5.3548 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -5.8396 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -5.0963 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -2.8243 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 -2.1567 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -0.9821 3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -0.4475 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -0.8873 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 0.2462 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -0.2433 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -1.9010 4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -1.3266 4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.6686 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.2032 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.4950 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.3220 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -0.8394 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 0.3704 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 2 0 17 15 1 0 12 13 1 0 35 33 1 0 33 32 1 0 9 8 1 0 9 12 1 0 26 24 1 0 9 10 1 0 35 15 1 0 8 7 1 0 26 28 1 0 7 5 1 0 29 30 1 1 5 2 1 0 24 21 1 0 2 1 1 0 24 25 1 0 15 14 1 0 35 36 1 1 14 13 1 0 15 16 1 6 12 35 1 0 2 3 1 0 29 31 1 0 20 65 1 6 20 19 1 0 5 6 1 0 19 18 1 0 26 27 1 0 18 17 2 0 10 11 1 0 31 17 1 0 2 4 1 6 21 20 1 0 21 22 1 1 29 28 1 0 21 23 1 0 29 20 1 0 33 34 1 0 25 73 1 0 8 48 1 0 8 49 1 0 26 74 1 1 24 72 1 6 28 76 1 0 28 77 1 0 19 63 1 0 19 64 1 0 18 62 1 0 33 82 1 1 32 81 1 0 30 78 1 0 30 79 1 0 30 80 1 0 14 57 1 0 14 58 1 0 12 54 1 6 13 55 1 0 13 56 1 0 9 50 1 1 10 51 1 0 10 52 1 0 7 46 1 0 7 47 1 0 5 44 1 1 1 37 1 0 1 38 1 0 1 39 1 0 36 84 1 0 36 85 1 0 36 86 1 0 16 59 1 0 16 60 1 0 16 61 1 0 3 40 1 0 3 41 1 0 3 42 1 0 6 45 1 0 27 75 1 0 11 53 1 0 4 43 1 0 22 66 1 0 22 67 1 0 22 68 1 0 23 69 1 0 23 70 1 0 23 71 1 0 34 83 1 0 M END PDB for NP0025706 (Sublateriol C)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.237 3.053 -3.478 0.00 0.00 C+0 HETATM 2 C UNK 0 2.820 4.029 -2.449 0.00 0.00 C+0 HETATM 3 C UNK 0 2.025 5.341 -2.504 0.00 0.00 C+0 HETATM 4 O UNK 0 4.158 4.360 -2.837 0.00 0.00 O+0 HETATM 5 C UNK 0 2.818 3.454 -0.998 0.00 0.00 C+0 HETATM 6 O UNK 0 1.477 3.186 -0.557 0.00 0.00 O+0 HETATM 7 C UNK 0 3.623 2.151 -0.848 0.00 0.00 C+0 HETATM 8 C UNK 0 3.779 1.739 0.626 0.00 0.00 C+0 HETATM 9 C UNK 0 4.232 0.276 0.851 0.00 0.00 C+0 HETATM 10 C UNK 0 5.559 -0.011 0.114 0.00 0.00 C+0 HETATM 11 O UNK 0 6.529 0.978 0.439 0.00 0.00 O+0 HETATM 12 C UNK 0 3.149 -0.786 0.485 0.00 0.00 C+0 HETATM 13 C UNK 0 3.659 -2.241 0.714 0.00 0.00 C+0 HETATM 14 C UNK 0 2.454 -3.098 1.136 0.00 0.00 C+0 HETATM 15 C UNK 0 1.221 -2.216 0.857 0.00 0.00 C+0 HETATM 16 C UNK 0 0.865 -2.427 -0.650 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.074 -2.508 1.618 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.354 -3.720 2.129 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.692 -4.106 2.680 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.800 -3.201 2.105 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.261 -3.656 2.477 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.521 -3.785 3.993 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.531 -5.066 1.881 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.267 -2.678 1.816 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.607 -2.959 2.235 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.963 -1.204 2.106 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.921 -0.399 1.400 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.552 -0.818 1.674 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.439 -1.684 2.323 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.297 -1.281 3.812 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.044 -1.393 1.692 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.677 -0.157 1.275 0.00 0.00 C+0 HETATM 33 C UNK 0 0.711 0.263 0.853 0.00 0.00 C+0 HETATM 34 O UNK 0 0.676 0.542 -0.537 0.00 0.00 O+0 HETATM 35 C UNK 0 1.776 -0.791 1.236 0.00 0.00 C+0 HETATM 36 C UNK 0 2.032 -0.647 2.775 0.00 0.00 C+0 HETATM 37 H UNK 0 1.210 2.764 -3.229 0.00 0.00 H+0 HETATM 38 H UNK 0 2.844 2.146 -3.559 0.00 0.00 H+0 HETATM 39 H UNK 0 2.235 3.502 -4.478 0.00 0.00 H+0 HETATM 40 H UNK 0 2.418 6.063 -1.779 0.00 0.00 H+0 HETATM 41 H UNK 0 2.121 5.812 -3.489 0.00 0.00 H+0 HETATM 42 H UNK 0 0.961 5.188 -2.302 0.00 0.00 H+0 HETATM 43 H UNK 0 4.626 3.538 -3.063 0.00 0.00 H+0 HETATM 44 H UNK 0 3.255 4.199 -0.319 0.00 0.00 H+0 HETATM 45 H UNK 0 1.073 4.051 -0.357 0.00 0.00 H+0 HETATM 46 H UNK 0 4.619 2.272 -1.285 0.00 0.00 H+0 HETATM 47 H UNK 0 3.117 1.353 -1.398 0.00 0.00 H+0 HETATM 48 H UNK 0 2.860 1.924 1.182 0.00 0.00 H+0 HETATM 49 H UNK 0 4.514 2.413 1.087 0.00 0.00 H+0 HETATM 50 H UNK 0 4.452 0.192 1.924 0.00 0.00 H+0 HETATM 51 H UNK 0 5.974 -0.979 0.410 0.00 0.00 H+0 HETATM 52 H UNK 0 5.419 -0.017 -0.972 0.00 0.00 H+0 HETATM 53 H UNK 0 7.359 0.720 0.002 0.00 0.00 H+0 HETATM 54 H UNK 0 2.961 -0.681 -0.589 0.00 0.00 H+0 HETATM 55 H UNK 0 4.106 -2.632 -0.207 0.00 0.00 H+0 HETATM 56 H UNK 0 4.423 -2.292 1.498 0.00 0.00 H+0 HETATM 57 H UNK 0 2.538 -3.352 2.199 0.00 0.00 H+0 HETATM 58 H UNK 0 2.438 -4.048 0.590 0.00 0.00 H+0 HETATM 59 H UNK 0 0.014 -1.823 -0.980 0.00 0.00 H+0 HETATM 60 H UNK 0 1.699 -2.214 -1.324 0.00 0.00 H+0 HETATM 61 H UNK 0 0.584 -3.474 -0.831 0.00 0.00 H+0 HETATM 62 H UNK 0 0.376 -4.522 2.072 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.653 -4.085 3.773 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.871 -5.146 2.387 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.752 -3.341 1.010 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.580 -2.823 4.500 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.478 -4.285 4.185 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.753 -4.386 4.489 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.582 -5.355 1.996 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.936 -5.840 2.377 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.299 -5.096 0.811 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.261 -2.824 0.728 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.126 -2.157 2.023 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.125 -0.982 3.165 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.712 -0.448 0.450 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.484 -0.887 0.579 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.416 0.246 1.905 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.952 -0.243 3.906 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.570 -1.901 4.347 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.237 -1.327 4.360 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.379 0.669 1.313 0.00 0.00 H+0 HETATM 82 H UNK 0 0.917 1.203 1.375 0.00 0.00 H+0 HETATM 83 H UNK 0 0.891 1.495 -0.628 0.00 0.00 H+0 HETATM 84 H UNK 0 2.811 -1.322 3.141 0.00 0.00 H+0 HETATM 85 H UNK 0 1.137 -0.839 3.375 0.00 0.00 H+0 HETATM 86 H UNK 0 2.356 0.370 3.020 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 5 1 3 4 CONECT 3 2 40 41 42 CONECT 4 2 43 CONECT 5 7 2 6 44 CONECT 6 5 45 CONECT 7 8 5 46 47 CONECT 8 9 7 48 49 CONECT 9 8 12 10 50 CONECT 10 9 11 51 52 CONECT 11 10 53 CONECT 12 13 9 35 54 CONECT 13 12 14 55 56 CONECT 14 15 13 57 58 CONECT 15 17 35 14 16 CONECT 16 15 59 60 61 CONECT 17 15 18 31 CONECT 18 19 17 62 CONECT 19 20 18 63 64 CONECT 20 65 19 21 29 CONECT 21 24 20 22 23 CONECT 22 21 66 67 68 CONECT 23 21 69 70 71 CONECT 24 26 21 25 72 CONECT 25 24 73 CONECT 26 24 28 27 74 CONECT 27 26 75 CONECT 28 26 29 76 77 CONECT 29 30 31 28 20 CONECT 30 29 78 79 80 CONECT 31 32 29 17 CONECT 32 31 33 81 CONECT 33 35 32 34 82 CONECT 34 33 83 CONECT 35 33 15 36 12 CONECT 36 35 84 85 86 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 5 CONECT 45 6 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 11 CONECT 54 12 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 14 CONECT 59 16 CONECT 60 16 CONECT 61 16 CONECT 62 18 CONECT 63 19 CONECT 64 19 CONECT 65 20 CONECT 66 22 CONECT 67 22 CONECT 68 22 CONECT 69 23 CONECT 70 23 CONECT 71 23 CONECT 72 24 CONECT 73 25 CONECT 74 26 CONECT 75 27 CONECT 76 28 CONECT 77 28 CONECT 78 30 CONECT 79 30 CONECT 80 30 CONECT 81 32 CONECT 82 33 CONECT 83 34 CONECT 84 36 CONECT 85 36 CONECT 86 36 MASTER 0 0 0 0 0 0 0 0 86 0 178 0 END SMILES for NP0025706 (Sublateriol C)[H]OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[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])(O[H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025706 (Sublateriol C)InChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h9,14,17-18,21-25,31-36H,8,10-13,15-16H2,1-7H3/t17-,18-,21-,22+,23+,24+,25+,28-,29+,30+/m1/s1 3D Structure for NP0025706 (Sublateriol C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H50O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 506.7240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 506.36074 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4R,5R,7R,11S,14R,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-4,5,16-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,4R,5R,7R,11S,14R,15R,16S)-2,6,6,11,15-pentamethyl-14-[(2S,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-4,5,16-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[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])(O[H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h9,14,17-18,21-25,31-36H,8,10-13,15-16H2,1-7H3/t17-,18-,21-,22+,23+,24+,25+,28-,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LLGNEUSXABUCAV-RJYXHMBWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|