Showing NP-Card for Sublateriol B (NP0025705)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025705 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sublateriol B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sublateriol B is found in Naematoloma sublateritium and Naematoloma sublateritium (FR.) KARST. . It was first documented in 2001 (Yaoita, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025705 (Sublateriol B)Mrv1652306192119453D 86 89 0 0 0 0 999 V2000 -7.4693 1.9464 2.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 1.6311 1.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8774 2.9239 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 1.0466 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 0.5801 1.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4654 -0.6291 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 0.2372 -0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7056 -0.9601 -0.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3741 -0.9391 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9684 -2.4070 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4809 -3.0070 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -0.1114 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6223 1.3941 -0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3104 2.1932 -0.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1947 1.1425 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0039 0.8995 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.4916 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.5000 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.9687 0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0901 -1.2923 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0385 -1.8893 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -0.0578 0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9110 0.2467 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7934 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4206 0.8139 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -0.3244 0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8834 0.0483 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 -0.6869 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 1.3391 0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7401 1.5874 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 2.5441 0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8603 3.6974 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 3.0668 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 2.1476 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9697 3.2704 0.7106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5871 2.9498 0.1452 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7883 1.0514 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2903 2.6667 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 2.3631 3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 3.3602 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 3.6667 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 2.7565 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0913 1.7058 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.9493 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -0.7745 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 1.1152 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 -0.0196 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -1.0866 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.8517 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.5035 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -2.4839 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -2.9924 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.9710 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.5175 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 1.5729 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 1.7401 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 2.7182 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 2.9651 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 0.5680 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 0.1650 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 1.8268 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -1.3691 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -1.5301 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -2.0795 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -2.2831 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.5098 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -0.6274 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 1.0655 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -0.1073 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 0.8736 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.6392 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -1.2669 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -0.5191 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 1.1670 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 0.7378 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 3.4499 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 4.6358 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 3.8986 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 3.8110 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 3.5572 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 2.2700 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 1.9858 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 3.4370 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 4.2268 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 3.5532 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 3.2886 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 17 15 1 0 0 0 0 12 13 1 0 0 0 0 22 20 1 0 0 0 0 20 19 1 0 0 0 0 9 8 1 0 0 0 0 9 12 1 0 0 0 0 27 29 1 0 0 0 0 9 10 1 0 0 0 0 22 15 1 0 0 0 0 8 7 1 0 0 0 0 27 26 1 0 0 0 0 7 5 1 0 0 0 0 24 25 1 1 0 0 0 5 2 1 0 0 0 0 29 31 1 0 0 0 0 2 1 1 0 0 0 0 29 30 1 0 0 0 0 15 14 1 0 0 0 0 22 23 1 1 0 0 0 14 13 1 0 0 0 0 15 16 1 6 0 0 0 12 22 1 0 0 0 0 2 3 1 0 0 0 0 24 18 1 0 0 0 0 34 82 1 6 0 0 0 34 35 1 0 0 0 0 5 6 1 0 0 0 0 35 36 1 0 0 0 0 27 28 2 0 0 0 0 36 17 1 0 0 0 0 10 11 1 0 0 0 0 18 17 2 0 0 0 0 2 4 1 6 0 0 0 31 34 1 0 0 0 0 31 32 1 6 0 0 0 24 26 1 0 0 0 0 31 33 1 0 0 0 0 24 34 1 0 0 0 0 20 21 1 0 0 0 0 30 75 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 29 74 1 6 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 20 64 1 1 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 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 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 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 11 53 1 0 0 0 0 4 43 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 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 21 65 1 0 0 0 0 M END 3D MOL for NP0025705 (Sublateriol B)RDKit 3D 86 89 0 0 0 0 0 0 0 0999 V2000 -7.4693 1.9464 2.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 1.6311 1.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8774 2.9239 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 1.0466 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 0.5801 1.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4654 -0.6291 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 0.2372 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 -0.9601 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -0.9391 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9684 -2.4070 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 -3.0070 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -0.1114 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6223 1.3941 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 2.1932 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 1.1425 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0039 0.8995 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.4916 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.5000 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.9687 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.2923 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0385 -1.8893 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -0.0578 0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9110 0.2467 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7934 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4206 0.8139 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -0.3244 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 0.0483 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 -0.6869 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 1.3391 0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7401 1.5874 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 2.5441 0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8603 3.6974 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 3.0668 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 2.1476 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9697 3.2704 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 2.9498 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 1.0514 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2903 2.6667 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 2.3631 3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 3.3602 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 3.6667 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 2.7565 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0913 1.7058 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.9493 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -0.7745 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 1.1152 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 -0.0196 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -1.0866 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.8517 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.5035 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -2.4839 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -2.9924 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.9710 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.5175 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 1.5729 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 1.7401 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 2.7182 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 2.9651 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 0.5680 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 0.1650 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 1.8268 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -1.3691 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -1.5301 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -2.0795 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -2.2831 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.5098 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -0.6274 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 1.0655 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -0.1073 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 0.8736 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.6392 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -1.2669 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -0.5191 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 1.1670 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 0.7378 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 3.4499 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 4.6358 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 3.8986 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 3.8110 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 3.5572 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 2.2700 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 1.9858 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 3.4370 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 4.2268 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 3.5532 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 3.2886 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 17 15 1 0 12 13 1 0 22 20 1 0 20 19 1 0 9 8 1 0 9 12 1 0 27 29 1 0 9 10 1 0 22 15 1 0 8 7 1 0 27 26 1 0 7 5 1 0 24 25 1 1 5 2 1 0 29 31 1 0 2 1 1 0 29 30 1 0 15 14 1 0 22 23 1 1 14 13 1 0 15 16 1 6 12 22 1 0 2 3 1 0 24 18 1 0 34 82 1 6 34 35 1 0 5 6 1 0 35 36 1 0 27 28 2 0 36 17 1 0 10 11 1 0 18 17 2 0 2 4 1 6 31 34 1 0 31 32 1 6 24 26 1 0 31 33 1 0 24 34 1 0 20 21 1 0 30 75 1 0 8 48 1 0 8 49 1 0 29 74 1 6 26 72 1 0 26 73 1 0 35 83 1 0 35 84 1 0 36 85 1 0 36 86 1 0 20 64 1 1 19 62 1 0 19 63 1 0 25 69 1 0 25 70 1 0 25 71 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 23 66 1 0 23 67 1 0 23 68 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 11 53 1 0 4 43 1 0 32 76 1 0 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 21 65 1 0 M END 3D SDF for NP0025705 (Sublateriol B)Mrv1652306192119453D 86 89 0 0 0 0 999 V2000 -7.4693 1.9464 2.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 1.6311 1.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8774 2.9239 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 1.0466 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 0.5801 1.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4654 -0.6291 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 0.2372 -0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7056 -0.9601 -0.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3741 -0.9391 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9684 -2.4070 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4809 -3.0070 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -0.1114 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6223 1.3941 -0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3104 2.1932 -0.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1947 1.1425 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0039 0.8995 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.4916 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.5000 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.9687 0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0901 -1.2923 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0385 -1.8893 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -0.0578 0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9110 0.2467 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7934 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4206 0.8139 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -0.3244 0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8834 0.0483 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 -0.6869 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 1.3391 0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7401 1.5874 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 2.5441 0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8603 3.6974 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 3.0668 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 2.1476 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9697 3.2704 0.7106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5871 2.9498 0.1452 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7883 1.0514 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2903 2.6667 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 2.3631 3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 3.3602 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 3.6667 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 2.7565 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0913 1.7058 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.9493 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -0.7745 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 1.1152 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 -0.0196 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -1.0866 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.8517 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.5035 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -2.4839 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -2.9924 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.9710 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.5175 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 1.5729 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 1.7401 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 2.7182 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 2.9651 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 0.5680 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 0.1650 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 1.8268 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -1.3691 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -1.5301 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -2.0795 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -2.2831 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.5098 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -0.6274 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 1.0655 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -0.1073 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 0.8736 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.6392 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -1.2669 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -0.5191 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 1.1670 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 0.7378 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 3.4499 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 4.6358 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 3.8986 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 3.8110 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 3.5572 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 2.2700 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 1.9858 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 3.4370 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 4.2268 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 3.5532 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 3.2886 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 17 15 1 0 0 0 0 12 13 1 0 0 0 0 22 20 1 0 0 0 0 20 19 1 0 0 0 0 9 8 1 0 0 0 0 9 12 1 0 0 0 0 27 29 1 0 0 0 0 9 10 1 0 0 0 0 22 15 1 0 0 0 0 8 7 1 0 0 0 0 27 26 1 0 0 0 0 7 5 1 0 0 0 0 24 25 1 1 0 0 0 5 2 1 0 0 0 0 29 31 1 0 0 0 0 2 1 1 0 0 0 0 29 30 1 0 0 0 0 15 14 1 0 0 0 0 22 23 1 1 0 0 0 14 13 1 0 0 0 0 15 16 1 6 0 0 0 12 22 1 0 0 0 0 2 3 1 0 0 0 0 24 18 1 0 0 0 0 34 82 1 6 0 0 0 34 35 1 0 0 0 0 5 6 1 0 0 0 0 35 36 1 0 0 0 0 27 28 2 0 0 0 0 36 17 1 0 0 0 0 10 11 1 0 0 0 0 18 17 2 0 0 0 0 2 4 1 6 0 0 0 31 34 1 0 0 0 0 31 32 1 6 0 0 0 24 26 1 0 0 0 0 31 33 1 0 0 0 0 24 34 1 0 0 0 0 20 21 1 0 0 0 0 30 75 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 29 74 1 6 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 20 64 1 1 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 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 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 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 11 53 1 0 0 0 0 4 43 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 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 21 65 1 0 0 0 0 M END > <DATABASE_ID> NP0025705 > <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(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([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/h17-18,22-25,31,33-36H,8-16H2,1-7H3/t17-,18+,22-,23-,24-,25-,28+,29-,30-/m0/s1 > <INCHI_KEY> WIEIMEFDIVJWOQ-GUGLTYOPSA-N > <FORMULA> C30H50O6 > <MOLECULAR_WEIGHT> 506.724 > <EXACT_MASS> 506.36073933 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 58.65486099740224 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-one > <ALOGPS_LOGP> 3.15 > <JCHEM_LOGP> 2.313132637666666 > <ALOGPS_LOGS> -4.50 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.901909476592852 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.91960815346851 > <JCHEM_PKA_STRONGEST_BASIC> -0.2652035946262671 > <JCHEM_POLAR_SURFACE_AREA> 118.22000000000001 > <JCHEM_REFRACTIVITY> 140.72359999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.60e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025705 (Sublateriol B)RDKit 3D 86 89 0 0 0 0 0 0 0 0999 V2000 -7.4693 1.9464 2.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 1.6311 1.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8774 2.9239 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 1.0466 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 0.5801 1.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4654 -0.6291 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 0.2372 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 -0.9601 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -0.9391 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9684 -2.4070 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 -3.0070 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -0.1114 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6223 1.3941 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 2.1932 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 1.1425 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0039 0.8995 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.4916 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.5000 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.9687 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.2923 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0385 -1.8893 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -0.0578 0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9110 0.2467 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7934 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4206 0.8139 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -0.3244 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 0.0483 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 -0.6869 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 1.3391 0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7401 1.5874 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 2.5441 0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8603 3.6974 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 3.0668 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 2.1476 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9697 3.2704 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 2.9498 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 1.0514 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2903 2.6667 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 2.3631 3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 3.3602 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 3.6667 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 2.7565 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0913 1.7058 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.9493 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -0.7745 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 1.1152 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 -0.0196 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -1.0866 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.8517 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.5035 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -2.4839 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -2.9924 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.9710 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.5175 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 1.5729 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 1.7401 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 2.7182 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 2.9651 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 0.5680 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 0.1650 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 1.8268 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -1.3691 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -1.5301 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -2.0795 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -2.2831 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.5098 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -0.6274 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 1.0655 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -0.1073 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 0.8736 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.6392 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -1.2669 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -0.5191 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 1.1670 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 0.7378 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 3.4499 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 4.6358 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 3.8986 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 3.8110 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 3.5572 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 2.2700 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 1.9858 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 3.4370 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 4.2268 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 3.5532 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 3.2886 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 17 15 1 0 12 13 1 0 22 20 1 0 20 19 1 0 9 8 1 0 9 12 1 0 27 29 1 0 9 10 1 0 22 15 1 0 8 7 1 0 27 26 1 0 7 5 1 0 24 25 1 1 5 2 1 0 29 31 1 0 2 1 1 0 29 30 1 0 15 14 1 0 22 23 1 1 14 13 1 0 15 16 1 6 12 22 1 0 2 3 1 0 24 18 1 0 34 82 1 6 34 35 1 0 5 6 1 0 35 36 1 0 27 28 2 0 36 17 1 0 10 11 1 0 18 17 2 0 2 4 1 6 31 34 1 0 31 32 1 6 24 26 1 0 31 33 1 0 24 34 1 0 20 21 1 0 30 75 1 0 8 48 1 0 8 49 1 0 29 74 1 6 26 72 1 0 26 73 1 0 35 83 1 0 35 84 1 0 36 85 1 0 36 86 1 0 20 64 1 1 19 62 1 0 19 63 1 0 25 69 1 0 25 70 1 0 25 71 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 23 66 1 0 23 67 1 0 23 68 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 11 53 1 0 4 43 1 0 32 76 1 0 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 21 65 1 0 M END PDB for NP0025705 (Sublateriol B)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 -7.469 1.946 2.985 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.185 1.631 1.510 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.877 2.924 0.752 0.00 0.00 C+0 HETATM 4 O UNK 0 -8.378 1.047 0.960 0.00 0.00 O+0 HETATM 5 C UNK 0 -6.043 0.580 1.387 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.465 -0.629 2.034 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.659 0.237 -0.063 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.706 -0.960 -0.218 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.374 -0.939 0.593 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.968 -2.407 0.839 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.481 -3.007 -0.357 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.266 -0.111 -0.132 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.622 1.394 -0.276 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.310 2.193 -0.207 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.195 1.143 -0.350 0.00 0.00 C+0 HETATM 16 C UNK 0 0.004 0.900 -1.877 0.00 0.00 C+0 HETATM 17 C UNK 0 1.194 1.492 0.178 0.00 0.00 C+0 HETATM 18 C UNK 0 2.034 0.500 0.568 0.00 0.00 C+0 HETATM 19 C UNK 0 1.583 -0.969 0.575 0.00 0.00 C+0 HETATM 20 C UNK 0 0.090 -1.292 0.299 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.039 -1.889 -0.991 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.818 -0.058 0.466 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.911 0.247 1.999 0.00 0.00 C+0 HETATM 24 C UNK 0 3.483 0.793 1.047 0.00 0.00 C+0 HETATM 25 C UNK 0 3.421 0.814 2.593 0.00 0.00 C+0 HETATM 26 C UNK 0 4.453 -0.324 0.607 0.00 0.00 C+0 HETATM 27 C UNK 0 5.883 0.048 0.900 0.00 0.00 C+0 HETATM 28 O UNK 0 6.637 -0.687 1.541 0.00 0.00 O+0 HETATM 29 C UNK 0 6.388 1.339 0.268 0.00 0.00 C+0 HETATM 30 O UNK 0 7.740 1.587 0.647 0.00 0.00 O+0 HETATM 31 C UNK 0 5.480 2.544 0.626 0.00 0.00 C+0 HETATM 32 C UNK 0 5.860 3.697 -0.346 0.00 0.00 C+0 HETATM 33 C UNK 0 5.790 3.067 2.045 0.00 0.00 C+0 HETATM 34 C UNK 0 3.972 2.148 0.397 0.00 0.00 C+0 HETATM 35 C UNK 0 2.970 3.270 0.711 0.00 0.00 C+0 HETATM 36 C UNK 0 1.587 2.950 0.145 0.00 0.00 C+0 HETATM 37 H UNK 0 -7.788 1.051 3.530 0.00 0.00 H+0 HETATM 38 H UNK 0 -8.290 2.667 3.079 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.587 2.363 3.482 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.926 3.360 1.073 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.668 3.667 0.913 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.845 2.757 -0.330 0.00 0.00 H+0 HETATM 43 H UNK 0 -9.091 1.706 1.033 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.163 0.949 1.924 0.00 0.00 H+0 HETATM 45 H UNK 0 -7.378 -0.775 1.710 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.244 1.115 -0.562 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.569 -0.020 -0.620 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.481 -1.087 -1.285 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.284 -1.852 0.058 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.566 -0.503 1.579 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.196 -2.484 1.607 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.821 -2.992 1.202 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.499 -3.971 -0.210 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.206 -0.518 -1.149 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.121 1.573 -1.235 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.288 1.740 0.522 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.255 2.718 0.754 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.279 2.965 -0.984 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.905 0.568 -2.386 0.00 0.00 H+0 HETATM 60 H UNK 0 0.788 0.165 -2.089 0.00 0.00 H+0 HETATM 61 H UNK 0 0.311 1.827 -2.378 0.00 0.00 H+0 HETATM 62 H UNK 0 1.806 -1.369 1.571 0.00 0.00 H+0 HETATM 63 H UNK 0 2.197 -1.530 -0.139 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.189 -2.079 1.006 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.938 -2.283 -1.023 0.00 0.00 H+0 HETATM 66 H UNK 0 0.054 0.510 2.441 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.274 -0.627 2.550 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.599 1.065 2.229 0.00 0.00 H+0 HETATM 69 H UNK 0 2.975 -0.107 2.987 0.00 0.00 H+0 HETATM 70 H UNK 0 4.406 0.874 3.054 0.00 0.00 H+0 HETATM 71 H UNK 0 2.815 1.639 2.978 0.00 0.00 H+0 HETATM 72 H UNK 0 4.242 -1.267 1.127 0.00 0.00 H+0 HETATM 73 H UNK 0 4.380 -0.519 -0.470 0.00 0.00 H+0 HETATM 74 H UNK 0 6.390 1.167 -0.815 0.00 0.00 H+0 HETATM 75 H UNK 0 8.091 0.738 0.987 0.00 0.00 H+0 HETATM 76 H UNK 0 5.595 3.450 -1.380 0.00 0.00 H+0 HETATM 77 H UNK 0 5.362 4.636 -0.084 0.00 0.00 H+0 HETATM 78 H UNK 0 6.938 3.899 -0.326 0.00 0.00 H+0 HETATM 79 H UNK 0 5.060 3.811 2.376 0.00 0.00 H+0 HETATM 80 H UNK 0 6.771 3.557 2.078 0.00 0.00 H+0 HETATM 81 H UNK 0 5.831 2.270 2.788 0.00 0.00 H+0 HETATM 82 H UNK 0 3.899 1.986 -0.693 0.00 0.00 H+0 HETATM 83 H UNK 0 2.891 3.437 1.790 0.00 0.00 H+0 HETATM 84 H UNK 0 3.287 4.227 0.284 0.00 0.00 H+0 HETATM 85 H UNK 0 0.857 3.553 0.695 0.00 0.00 H+0 HETATM 86 H UNK 0 1.557 3.289 -0.898 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 22 54 CONECT 13 12 14 55 56 CONECT 14 15 13 57 58 CONECT 15 17 22 14 16 CONECT 16 15 59 60 61 CONECT 17 15 36 18 CONECT 18 19 24 17 CONECT 19 18 20 62 63 CONECT 20 22 19 21 64 CONECT 21 20 65 CONECT 22 20 15 23 12 CONECT 23 22 66 67 68 CONECT 24 25 18 26 34 CONECT 25 24 69 70 71 CONECT 26 27 24 72 73 CONECT 27 29 26 28 CONECT 28 27 CONECT 29 27 31 30 74 CONECT 30 29 75 CONECT 31 29 34 32 33 CONECT 32 31 76 77 78 CONECT 33 31 79 80 81 CONECT 34 82 35 31 24 CONECT 35 34 36 83 84 CONECT 36 35 17 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 19 CONECT 63 19 CONECT 64 20 CONECT 65 21 CONECT 66 23 CONECT 67 23 CONECT 68 23 CONECT 69 25 CONECT 70 25 CONECT 71 25 CONECT 72 26 CONECT 73 26 CONECT 74 29 CONECT 75 30 CONECT 76 32 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 35 CONECT 84 35 CONECT 85 36 CONECT 86 36 MASTER 0 0 0 0 0 0 0 0 86 0 178 0 END SMILES for NP0025705 (Sublateriol B)[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(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0025705 (Sublateriol B)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/h17-18,22-25,31,33-36H,8-16H2,1-7H3/t17-,18+,22-,23-,24-,25-,28+,29-,30-/m0/s1 3D Structure for NP0025705 (Sublateriol B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H50O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 506.7240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 506.36074 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([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/h17-18,22-25,31,33-36H,8-16H2,1-7H3/t17-,18+,22-,23-,24-,25-,28+,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WIEIMEFDIVJWOQ-GUGLTYOPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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