Showing NP-Card for sculponin D (NP0034859)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:28:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:05:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0034859 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sculponin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sculponin D is found in Isodon sculponeatus. It was first documented in 2009 (Li, L. -M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0034859 (sculponin D)Mrv1652306202120283D 100112 0 0 0 0 999 V2000 3.6523 -3.9537 -6.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -3.6022 -6.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4177 -4.8780 -5.8639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8703 -4.8537 -4.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6744 -3.9807 -3.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0720 -4.0440 -2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -3.2045 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -3.2431 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.2916 -1.5045 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9694 -2.9359 -0.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9355 -1.7451 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3414 -1.4083 -2.3992 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3303 -1.9162 -3.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6613 -3.2583 -3.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.8329 -3.0036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7680 -2.5222 -3.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4401 -1.6840 -3.7160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1912 -1.0326 -4.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -2.0559 -5.8862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7524 -1.8517 -7.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -2.9801 -7.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9548 -2.4226 -5.4065 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0075 -0.6935 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -1.0252 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.2956 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 0.8127 0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2062 1.5255 0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4004 0.5611 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6751 0.3977 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.0831 2.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.8162 2.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4381 0.9764 1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5983 1.7234 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7153 3.1732 0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2617 3.3805 2.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1376 3.6474 2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 2.1848 3.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 2.2192 4.6738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8263 1.5178 5.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7524 2.5303 6.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 3.7627 6.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6626 4.0303 7.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 3.6156 7.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3637 3.8895 6.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7523 5.3864 6.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 3.0556 6.1032 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3486 1.5991 5.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4627 1.4920 4.5317 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2383 0.0989 4.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.2837 3.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.4744 3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 3.6240 5.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0722 -4.5193 -5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -3.0572 -6.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -4.5814 -7.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -5.0999 -6.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -5.7510 -5.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -4.5338 -4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -5.8814 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -4.4504 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -3.7997 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -3.3029 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 -1.9075 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -0.3236 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -1.8589 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -1.3288 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -3.2661 -4.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.7517 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.9052 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -2.3181 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -2.8369 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -2.5798 -8.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -3.6906 -8.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.5997 -5.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 2.0377 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 2.2837 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 0.3413 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 1.0375 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 1.5007 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.0016 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.7394 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 3.5571 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 3.8010 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 4.2819 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 4.4502 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 2.2769 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 1.1386 6.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.6852 5.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 4.5677 5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 2.5584 7.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 4.1764 8.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 5.6193 7.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 5.6542 5.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 6.0372 6.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 3.4834 5.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 3.1069 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 1.0767 5.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 1.0751 6.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 1.8831 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 4.4098 4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 48 49 1 0 0 0 0 38 37 1 0 0 0 0 31 50 1 1 0 0 0 50 49 1 0 0 0 0 31 37 1 0 0 0 0 3 2 1 0 0 0 0 22 2 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 31 32 1 0 0 0 0 37 35 1 0 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 9 7 1 6 0 0 0 44 45 1 1 0 0 0 52 44 1 0 0 0 0 2 21 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 19 22 1 0 0 0 0 7 6 1 0 0 0 0 44 43 1 0 0 0 0 43 42 1 0 0 0 0 42 41 1 0 0 0 0 52 41 1 0 0 0 0 7 8 2 0 0 0 0 38 39 1 1 0 0 0 5 6 1 0 0 0 0 37 86 1 1 0 0 0 15 68 1 1 0 0 0 35 36 1 0 0 0 0 16 5 1 0 0 0 0 31 29 1 0 0 0 0 13 14 1 0 0 0 0 33 26 1 0 0 0 0 26 25 1 6 0 0 0 10 9 1 0 0 0 0 19 18 1 0 0 0 0 47 46 1 0 0 0 0 15 13 1 0 0 0 0 13 12 1 0 0 0 0 26 27 1 0 0 0 0 25 24 1 0 0 0 0 24 23 2 0 0 0 0 23 28 1 0 0 0 0 28 27 1 0 0 0 0 26 29 1 0 0 0 0 47 48 1 0 0 0 0 29 30 2 0 0 0 0 46 44 1 0 0 0 0 50 51 2 0 0 0 0 52 38 1 0 0 0 0 41 40 1 0 0 0 0 39 40 1 0 0 0 0 11 23 1 0 0 0 0 48 38 1 0 0 0 0 9 24 1 0 0 0 0 15 9 1 0 0 0 0 2 1 1 6 0 0 0 16 22 1 0 0 0 0 18 17 1 0 0 0 0 16 17 1 6 0 0 0 11 63 1 1 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 13 66 1 6 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 5 60 1 1 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 22 74 1 1 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 19 71 1 6 0 0 0 14 67 1 0 0 0 0 47 97 1 0 0 0 0 47 98 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 48 99 1 6 0 0 0 35 84 1 1 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 33 81 1 6 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 52100 1 6 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 41 89 1 6 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 36 85 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 M END 3D MOL for NP0034859 (sculponin D)RDKit 3D 100112 0 0 0 0 0 0 0 0999 V2000 3.6523 -3.9537 -6.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -3.6022 -6.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4177 -4.8780 -5.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -4.8537 -4.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -3.9807 -3.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0720 -4.0440 -2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -3.2045 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -3.2431 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.2916 -1.5045 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9694 -2.9359 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -1.7451 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3414 -1.4083 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -1.9162 -3.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6613 -3.2583 -3.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.8329 -3.0036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7680 -2.5222 -3.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4401 -1.6840 -3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 -1.0326 -4.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -2.0559 -5.8862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7524 -1.8517 -7.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -2.9801 -7.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -2.4226 -5.4065 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0075 -0.6935 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -1.0252 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.2956 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 0.8127 0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2062 1.5255 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 0.5611 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 0.3977 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.0831 2.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.8162 2.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4381 0.9764 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 1.7234 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7153 3.1732 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 3.3805 2.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1376 3.6474 2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 2.1848 3.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 2.2192 4.6738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8263 1.5178 5.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 2.5303 6.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 3.7627 6.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6626 4.0303 7.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 3.6156 7.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 3.8895 6.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7523 5.3864 6.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 3.0556 6.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 1.5991 5.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 1.4920 4.5317 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2383 0.0989 4.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.2837 3.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.4744 3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 3.6240 5.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0722 -4.5193 -5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -3.0572 -6.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -4.5814 -7.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -5.0999 -6.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -5.7510 -5.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -4.5338 -4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -5.8814 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -4.4504 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -3.7997 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -3.3029 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 -1.9075 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -0.3236 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -1.8589 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -1.3288 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -3.2661 -4.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.7517 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.9052 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -2.3181 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -2.8369 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -2.5798 -8.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -3.6906 -8.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.5997 -5.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 2.0377 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 2.2837 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 0.3413 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 1.0375 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 1.5007 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.0016 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.7394 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 3.5571 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 3.8010 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 4.2819 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 4.4502 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 2.2769 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 1.1386 6.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.6852 5.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 4.5677 5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 2.5584 7.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 4.1764 8.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 5.6193 7.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 5.6542 5.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 6.0372 6.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 3.4834 5.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 3.1069 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 1.0767 5.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 1.0751 6.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 1.8831 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 4.4098 4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 4 3 1 0 48 49 1 0 38 37 1 0 31 50 1 1 50 49 1 0 31 37 1 0 3 2 1 0 22 2 1 0 11 10 1 0 11 12 1 0 15 16 1 0 31 32 1 0 37 35 1 0 35 34 1 0 34 33 1 0 33 32 1 0 9 7 1 6 44 45 1 1 52 44 1 0 2 21 1 0 21 20 1 0 20 19 1 0 19 22 1 0 7 6 1 0 44 43 1 0 43 42 1 0 42 41 1 0 52 41 1 0 7 8 2 0 38 39 1 1 5 6 1 0 37 86 1 1 15 68 1 1 35 36 1 0 16 5 1 0 31 29 1 0 13 14 1 0 33 26 1 0 26 25 1 6 10 9 1 0 19 18 1 0 47 46 1 0 15 13 1 0 13 12 1 0 26 27 1 0 25 24 1 0 24 23 2 0 23 28 1 0 28 27 1 0 26 29 1 0 47 48 1 0 29 30 2 0 46 44 1 0 50 51 2 0 52 38 1 0 41 40 1 0 39 40 1 0 11 23 1 0 48 38 1 0 9 24 1 0 15 9 1 0 2 1 1 6 16 22 1 0 18 17 1 0 16 17 1 6 11 63 1 1 10 61 1 0 10 62 1 0 13 66 1 6 12 64 1 0 12 65 1 0 5 60 1 1 4 58 1 0 4 59 1 0 3 56 1 0 3 57 1 0 22 74 1 1 21 72 1 0 21 73 1 0 19 71 1 6 14 67 1 0 47 97 1 0 47 98 1 0 46 95 1 0 46 96 1 0 48 99 1 6 35 84 1 1 34 82 1 0 34 83 1 0 33 81 1 6 32 79 1 0 32 80 1 0 45 92 1 0 45 93 1 0 45 94 1 0 52100 1 6 43 90 1 0 43 91 1 0 41 89 1 6 39 87 1 0 39 88 1 0 36 85 1 0 28 77 1 0 28 78 1 0 27 75 1 0 27 76 1 0 1 53 1 0 1 54 1 0 1 55 1 0 17 69 1 0 17 70 1 0 M END 3D SDF for NP0034859 (sculponin D)Mrv1652306202120283D 100112 0 0 0 0 999 V2000 3.6523 -3.9537 -6.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -3.6022 -6.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4177 -4.8780 -5.8639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8703 -4.8537 -4.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6744 -3.9807 -3.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0720 -4.0440 -2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -3.2045 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -3.2431 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.2916 -1.5045 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9694 -2.9359 -0.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9355 -1.7451 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3414 -1.4083 -2.3992 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3303 -1.9162 -3.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6613 -3.2583 -3.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.8329 -3.0036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7680 -2.5222 -3.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4401 -1.6840 -3.7160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1912 -1.0326 -4.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -2.0559 -5.8862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7524 -1.8517 -7.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -2.9801 -7.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9548 -2.4226 -5.4065 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0075 -0.6935 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -1.0252 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.2956 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 0.8127 0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2062 1.5255 0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4004 0.5611 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6751 0.3977 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.0831 2.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.8162 2.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4381 0.9764 1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5983 1.7234 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7153 3.1732 0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2617 3.3805 2.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1376 3.6474 2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 2.1848 3.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 2.2192 4.6738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8263 1.5178 5.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7524 2.5303 6.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 3.7627 6.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6626 4.0303 7.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 3.6156 7.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3637 3.8895 6.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7523 5.3864 6.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 3.0556 6.1032 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3486 1.5991 5.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4627 1.4920 4.5317 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2383 0.0989 4.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.2837 3.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.4744 3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 3.6240 5.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0722 -4.5193 -5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -3.0572 -6.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -4.5814 -7.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -5.0999 -6.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -5.7510 -5.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -4.5338 -4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -5.8814 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -4.4504 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -3.7997 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -3.3029 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 -1.9075 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -0.3236 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -1.8589 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -1.3288 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -3.2661 -4.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.7517 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.9052 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -2.3181 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -2.8369 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -2.5798 -8.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -3.6906 -8.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.5997 -5.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 2.0377 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 2.2837 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 0.3413 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 1.0375 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 1.5007 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.0016 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.7394 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 3.5571 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 3.8010 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 4.2819 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 4.4502 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 2.2769 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 1.1386 6.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.6852 5.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 4.5677 5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 2.5584 7.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 4.1764 8.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 5.6193 7.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 5.6542 5.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 6.0372 6.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 3.4834 5.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 3.1069 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 1.0767 5.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 1.0751 6.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 1.8831 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 4.4098 4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 48 49 1 0 0 0 0 38 37 1 0 0 0 0 31 50 1 1 0 0 0 50 49 1 0 0 0 0 31 37 1 0 0 0 0 3 2 1 0 0 0 0 22 2 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 31 32 1 0 0 0 0 37 35 1 0 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 9 7 1 6 0 0 0 44 45 1 1 0 0 0 52 44 1 0 0 0 0 2 21 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 19 22 1 0 0 0 0 7 6 1 0 0 0 0 44 43 1 0 0 0 0 43 42 1 0 0 0 0 42 41 1 0 0 0 0 52 41 1 0 0 0 0 7 8 2 0 0 0 0 38 39 1 1 0 0 0 5 6 1 0 0 0 0 37 86 1 1 0 0 0 15 68 1 1 0 0 0 35 36 1 0 0 0 0 16 5 1 0 0 0 0 31 29 1 0 0 0 0 13 14 1 0 0 0 0 33 26 1 0 0 0 0 26 25 1 6 0 0 0 10 9 1 0 0 0 0 19 18 1 0 0 0 0 47 46 1 0 0 0 0 15 13 1 0 0 0 0 13 12 1 0 0 0 0 26 27 1 0 0 0 0 25 24 1 0 0 0 0 24 23 2 0 0 0 0 23 28 1 0 0 0 0 28 27 1 0 0 0 0 26 29 1 0 0 0 0 47 48 1 0 0 0 0 29 30 2 0 0 0 0 46 44 1 0 0 0 0 50 51 2 0 0 0 0 52 38 1 0 0 0 0 41 40 1 0 0 0 0 39 40 1 0 0 0 0 11 23 1 0 0 0 0 48 38 1 0 0 0 0 9 24 1 0 0 0 0 15 9 1 0 0 0 0 2 1 1 6 0 0 0 16 22 1 0 0 0 0 18 17 1 0 0 0 0 16 17 1 6 0 0 0 11 63 1 1 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 13 66 1 6 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 5 60 1 1 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 22 74 1 1 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 19 71 1 6 0 0 0 14 67 1 0 0 0 0 47 97 1 0 0 0 0 47 98 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 48 99 1 6 0 0 0 35 84 1 1 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 33 81 1 6 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 52100 1 6 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 41 89 1 6 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 36 85 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 M END > <DATABASE_ID> NP0034859 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]2([H])C3=C(O[C@@]4(C(=O)[C@@]56C(=O)O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])C([H])([H])O[C@@]9([H])OC([H])([H])[C@@]7([C@@]89[H])[C@]5([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])C6([H])[H])C([H])([H])C3([H])[H])[C@]3(C(=O)O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])C([H])([H])O[C@]6([H])OC([H])([H])[C@@]4([C@@]56[H])[C@]13[H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1 > <INCHI_KEY> UKVLVCQUVUORIL-FYCBEMGRSA-N > <FORMULA> C40H48O12 > <MOLECULAR_WEIGHT> 720.812 > <EXACT_MASS> 720.314576986 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 74.27733467495501 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,1'S,2'S,3'R,4S,5'S,7R,8'S,10R,11'S,13S,14S,14'R,15R,17S,17'S,20'R,21S,25R)-3',15-dihydroxy-7,14'-dimethyl-3,9,10',11,16',18',22-heptaoxaspiro[heptacyclo[15.6.1.1^{7,10}.0^{1,14}.0^{4,13}.0^{18,23}.0^{13,25}]pentacosane-21,6'-hexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan]-18(23)-ene-2,7',9'-trione > <ALOGPS_LOGP> 1.73 > <JCHEM_LOGP> 1.1918831599999997 > <ALOGPS_LOGS> -3.66 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.152976514183592 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.550910438836045 > <JCHEM_PKA_STRONGEST_BASIC> -2.8628489280612506 > <JCHEM_POLAR_SURFACE_AREA> 156.28 > <JCHEM_REFRACTIVITY> 176.5663 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.56e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,1'S,2'S,3'R,4S,5'S,7R,8'S,10R,11'S,13S,14S,14'R,15R,17S,17'S,20'R,21S,25R)-3',15-dihydroxy-7,14'-dimethyl-3,9,10',11,16',18',22-heptaoxaspiro[heptacyclo[15.6.1.1^{7,10}.0^{1,14}.0^{4,13}.0^{18,23}.0^{13,25}]pentacosane-21,6'-hexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan]-18(23)-ene-2,7',9'-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0034859 (sculponin D)RDKit 3D 100112 0 0 0 0 0 0 0 0999 V2000 3.6523 -3.9537 -6.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -3.6022 -6.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4177 -4.8780 -5.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -4.8537 -4.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -3.9807 -3.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0720 -4.0440 -2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -3.2045 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -3.2431 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.2916 -1.5045 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9694 -2.9359 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -1.7451 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3414 -1.4083 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -1.9162 -3.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6613 -3.2583 -3.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.8329 -3.0036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7680 -2.5222 -3.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4401 -1.6840 -3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 -1.0326 -4.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -2.0559 -5.8862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7524 -1.8517 -7.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -2.9801 -7.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -2.4226 -5.4065 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0075 -0.6935 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -1.0252 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.2956 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 0.8127 0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2062 1.5255 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 0.5611 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 0.3977 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.0831 2.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.8162 2.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4381 0.9764 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 1.7234 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7153 3.1732 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 3.3805 2.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1376 3.6474 2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 2.1848 3.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 2.2192 4.6738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8263 1.5178 5.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 2.5303 6.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 3.7627 6.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6626 4.0303 7.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 3.6156 7.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 3.8895 6.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7523 5.3864 6.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 3.0556 6.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 1.5991 5.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 1.4920 4.5317 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2383 0.0989 4.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.2837 3.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.4744 3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 3.6240 5.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0722 -4.5193 -5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -3.0572 -6.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -4.5814 -7.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -5.0999 -6.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -5.7510 -5.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -4.5338 -4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -5.8814 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -4.4504 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -3.7997 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -3.3029 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 -1.9075 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -0.3236 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -1.8589 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -1.3288 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -3.2661 -4.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.7517 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.9052 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -2.3181 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -2.8369 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -2.5798 -8.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -3.6906 -8.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.5997 -5.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 2.0377 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 2.2837 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 0.3413 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 1.0375 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 1.5007 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.0016 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.7394 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 3.5571 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 3.8010 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 4.2819 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 4.4502 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 2.2769 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 1.1386 6.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.6852 5.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 4.5677 5.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 2.5584 7.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 4.1764 8.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 5.6193 7.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 5.6542 5.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 6.0372 6.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 3.4834 5.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 3.1069 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 1.0767 5.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 1.0751 6.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 1.8831 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 4.4098 4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 4 3 1 0 48 49 1 0 38 37 1 0 31 50 1 1 50 49 1 0 31 37 1 0 3 2 1 0 22 2 1 0 11 10 1 0 11 12 1 0 15 16 1 0 31 32 1 0 37 35 1 0 35 34 1 0 34 33 1 0 33 32 1 0 9 7 1 6 44 45 1 1 52 44 1 0 2 21 1 0 21 20 1 0 20 19 1 0 19 22 1 0 7 6 1 0 44 43 1 0 43 42 1 0 42 41 1 0 52 41 1 0 7 8 2 0 38 39 1 1 5 6 1 0 37 86 1 1 15 68 1 1 35 36 1 0 16 5 1 0 31 29 1 0 13 14 1 0 33 26 1 0 26 25 1 6 10 9 1 0 19 18 1 0 47 46 1 0 15 13 1 0 13 12 1 0 26 27 1 0 25 24 1 0 24 23 2 0 23 28 1 0 28 27 1 0 26 29 1 0 47 48 1 0 29 30 2 0 46 44 1 0 50 51 2 0 52 38 1 0 41 40 1 0 39 40 1 0 11 23 1 0 48 38 1 0 9 24 1 0 15 9 1 0 2 1 1 6 16 22 1 0 18 17 1 0 16 17 1 6 11 63 1 1 10 61 1 0 10 62 1 0 13 66 1 6 12 64 1 0 12 65 1 0 5 60 1 1 4 58 1 0 4 59 1 0 3 56 1 0 3 57 1 0 22 74 1 1 21 72 1 0 21 73 1 0 19 71 1 6 14 67 1 0 47 97 1 0 47 98 1 0 46 95 1 0 46 96 1 0 48 99 1 6 35 84 1 1 34 82 1 0 34 83 1 0 33 81 1 6 32 79 1 0 32 80 1 0 45 92 1 0 45 93 1 0 45 94 1 0 52100 1 6 43 90 1 0 43 91 1 0 41 89 1 6 39 87 1 0 39 88 1 0 36 85 1 0 28 77 1 0 28 78 1 0 27 75 1 0 27 76 1 0 1 53 1 0 1 54 1 0 1 55 1 0 17 69 1 0 17 70 1 0 M END PDB for NP0034859 (sculponin D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.652 -3.954 -6.574 0.00 0.00 C+0 HETATM 2 C UNK 0 2.182 -3.602 -6.336 0.00 0.00 C+0 HETATM 3 C UNK 0 1.418 -4.878 -5.864 0.00 0.00 C+0 HETATM 4 C UNK 0 0.870 -4.854 -4.421 0.00 0.00 C+0 HETATM 5 C UNK 0 1.674 -3.981 -3.454 0.00 0.00 C+0 HETATM 6 O UNK 0 1.072 -4.044 -2.154 0.00 0.00 O+0 HETATM 7 C UNK 0 1.494 -3.204 -1.169 0.00 0.00 C+0 HETATM 8 O UNK 0 0.954 -3.243 -0.069 0.00 0.00 O+0 HETATM 9 C UNK 0 2.678 -2.292 -1.504 0.00 0.00 C+0 HETATM 10 C UNK 0 3.969 -2.936 -0.944 0.00 0.00 C+0 HETATM 11 C UNK 0 4.936 -1.745 -0.951 0.00 0.00 C+0 HETATM 12 C UNK 0 5.341 -1.408 -2.399 0.00 0.00 C+0 HETATM 13 C UNK 0 4.330 -1.916 -3.460 0.00 0.00 C+0 HETATM 14 O UNK 0 4.661 -3.258 -3.791 0.00 0.00 O+0 HETATM 15 C UNK 0 2.845 -1.833 -3.004 0.00 0.00 C+0 HETATM 16 C UNK 0 1.768 -2.522 -3.901 0.00 0.00 C+0 HETATM 17 C UNK 0 0.440 -1.684 -3.716 0.00 0.00 C+0 HETATM 18 O UNK 0 0.191 -1.033 -4.992 0.00 0.00 O+0 HETATM 19 C UNK 0 0.561 -2.056 -5.886 0.00 0.00 C+0 HETATM 20 O UNK 0 0.752 -1.852 -7.269 0.00 0.00 O+0 HETATM 21 C UNK 0 1.593 -2.980 -7.653 0.00 0.00 C+0 HETATM 22 C UNK 0 1.955 -2.423 -5.407 0.00 0.00 C+0 HETATM 23 C UNK 0 4.008 -0.694 -0.409 0.00 0.00 C+0 HETATM 24 C UNK 0 2.742 -1.025 -0.676 0.00 0.00 C+0 HETATM 25 O UNK 0 1.636 -0.296 -0.370 0.00 0.00 O+0 HETATM 26 C UNK 0 1.858 0.813 0.522 0.00 0.00 C+0 HETATM 27 C UNK 0 3.206 1.526 0.287 0.00 0.00 C+0 HETATM 28 C UNK 0 4.400 0.561 0.264 0.00 0.00 C+0 HETATM 29 C UNK 0 1.675 0.398 1.993 0.00 0.00 C+0 HETATM 30 O UNK 0 2.558 -0.083 2.696 0.00 0.00 O+0 HETATM 31 C UNK 0 0.309 0.816 2.524 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.438 0.976 1.188 0.00 0.00 C+0 HETATM 33 C UNK 0 0.598 1.723 0.346 0.00 0.00 C+0 HETATM 34 C UNK 0 0.715 3.173 0.860 0.00 0.00 C+0 HETATM 35 C UNK 0 0.262 3.381 2.318 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.138 3.647 2.337 0.00 0.00 O+0 HETATM 37 C UNK 0 0.572 2.185 3.258 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.125 2.219 4.674 0.00 0.00 C+0 HETATM 39 C UNK 0 0.826 1.518 5.665 0.00 0.00 C+0 HETATM 40 O UNK 0 1.752 2.530 6.062 0.00 0.00 O+0 HETATM 41 C UNK 0 1.041 3.763 6.146 0.00 0.00 C+0 HETATM 42 O UNK 0 0.663 4.030 7.497 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.693 3.616 7.665 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.364 3.890 6.321 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.752 5.386 6.276 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.631 3.056 6.103 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.349 1.599 5.770 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.463 1.492 4.532 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.238 0.099 4.277 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.362 -0.284 3.317 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.194 -1.474 3.084 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.233 3.624 5.308 0.00 0.00 C+0 HETATM 53 H UNK 0 4.072 -4.519 -5.738 0.00 0.00 H+0 HETATM 54 H UNK 0 4.263 -3.057 -6.724 0.00 0.00 H+0 HETATM 55 H UNK 0 3.760 -4.581 -7.466 0.00 0.00 H+0 HETATM 56 H UNK 0 0.580 -5.100 -6.537 0.00 0.00 H+0 HETATM 57 H UNK 0 2.078 -5.751 -5.951 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.179 -4.534 -4.423 0.00 0.00 H+0 HETATM 59 H UNK 0 0.831 -5.881 -4.037 0.00 0.00 H+0 HETATM 60 H UNK 0 2.659 -4.450 -3.372 0.00 0.00 H+0 HETATM 61 H UNK 0 4.322 -3.800 -1.513 0.00 0.00 H+0 HETATM 62 H UNK 0 3.819 -3.303 0.084 0.00 0.00 H+0 HETATM 63 H UNK 0 5.799 -1.908 -0.300 0.00 0.00 H+0 HETATM 64 H UNK 0 5.467 -0.324 -2.509 0.00 0.00 H+0 HETATM 65 H UNK 0 6.323 -1.859 -2.593 0.00 0.00 H+0 HETATM 66 H UNK 0 4.468 -1.329 -4.374 0.00 0.00 H+0 HETATM 67 H UNK 0 5.577 -3.266 -4.127 0.00 0.00 H+0 HETATM 68 H UNK 0 2.639 -0.752 -3.063 0.00 0.00 H+0 HETATM 69 H UNK 0 0.492 -0.905 -2.950 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.425 -2.318 -3.487 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.205 -2.837 -5.801 0.00 0.00 H+0 HETATM 72 H UNK 0 2.371 -2.580 -8.311 0.00 0.00 H+0 HETATM 73 H UNK 0 0.988 -3.691 -8.226 0.00 0.00 H+0 HETATM 74 H UNK 0 2.641 -1.600 -5.652 0.00 0.00 H+0 HETATM 75 H UNK 0 3.166 2.038 -0.684 0.00 0.00 H+0 HETATM 76 H UNK 0 3.404 2.284 1.053 0.00 0.00 H+0 HETATM 77 H UNK 0 4.739 0.341 1.282 0.00 0.00 H+0 HETATM 78 H UNK 0 5.236 1.038 -0.260 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.394 1.501 1.276 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.673 0.002 0.738 0.00 0.00 H+0 HETATM 81 H UNK 0 0.294 1.739 -0.708 0.00 0.00 H+0 HETATM 82 H UNK 0 1.730 3.557 0.734 0.00 0.00 H+0 HETATM 83 H UNK 0 0.090 3.801 0.211 0.00 0.00 H+0 HETATM 84 H UNK 0 0.759 4.282 2.695 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.301 4.450 1.808 0.00 0.00 H+0 HETATM 86 H UNK 0 1.654 2.277 3.437 0.00 0.00 H+0 HETATM 87 H UNK 0 0.325 1.139 6.559 0.00 0.00 H+0 HETATM 88 H UNK 0 1.389 0.685 5.234 0.00 0.00 H+0 HETATM 89 H UNK 0 1.695 4.568 5.798 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.700 2.558 7.945 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.139 4.176 8.493 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.505 5.619 7.037 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.173 5.654 5.300 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.889 6.037 6.453 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.215 3.483 5.277 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.273 3.107 6.991 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.295 1.077 5.582 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.904 1.075 6.623 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.049 1.883 3.693 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.260 4.410 4.552 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 22 21 1 CONECT 3 4 2 56 57 CONECT 4 5 3 58 59 CONECT 5 4 6 16 60 CONECT 6 7 5 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 7 10 24 15 CONECT 10 11 9 61 62 CONECT 11 10 12 23 63 CONECT 12 11 13 64 65 CONECT 13 14 15 12 66 CONECT 14 13 67 CONECT 15 16 68 13 9 CONECT 16 15 5 22 17 CONECT 17 18 16 69 70 CONECT 18 19 17 CONECT 19 20 22 18 71 CONECT 20 21 19 CONECT 21 2 20 72 73 CONECT 22 2 19 16 74 CONECT 23 24 28 11 CONECT 24 25 23 9 CONECT 25 26 24 CONECT 26 33 25 27 29 CONECT 27 26 28 75 76 CONECT 28 23 27 77 78 CONECT 29 31 26 30 CONECT 30 29 CONECT 31 50 37 32 29 CONECT 32 31 33 79 80 CONECT 33 34 32 26 81 CONECT 34 35 33 82 83 CONECT 35 37 34 36 84 CONECT 36 35 85 CONECT 37 38 31 35 86 CONECT 38 37 39 52 48 CONECT 39 38 40 87 88 CONECT 40 41 39 CONECT 41 42 52 40 89 CONECT 42 43 41 CONECT 43 44 42 90 91 CONECT 44 45 52 43 46 CONECT 45 44 92 93 94 CONECT 46 47 44 95 96 CONECT 47 46 48 97 98 CONECT 48 49 47 38 99 CONECT 49 48 50 CONECT 50 31 49 51 CONECT 51 50 CONECT 52 44 41 38 100 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 3 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 10 CONECT 62 10 CONECT 63 11 CONECT 64 12 CONECT 65 12 CONECT 66 13 CONECT 67 14 CONECT 68 15 CONECT 69 17 CONECT 70 17 CONECT 71 19 CONECT 72 21 CONECT 73 21 CONECT 74 22 CONECT 75 27 CONECT 76 27 CONECT 77 28 CONECT 78 28 CONECT 79 32 CONECT 80 32 CONECT 81 33 CONECT 82 34 CONECT 83 34 CONECT 84 35 CONECT 85 36 CONECT 86 37 CONECT 87 39 CONECT 88 39 CONECT 89 41 CONECT 90 43 CONECT 91 43 CONECT 92 45 CONECT 93 45 CONECT 94 45 CONECT 95 46 CONECT 96 46 CONECT 97 47 CONECT 98 47 CONECT 99 48 CONECT 100 52 MASTER 0 0 0 0 0 0 0 0 100 0 224 0 END SMILES for NP0034859 (sculponin D)[H]O[C@]1([H])C([H])([H])[C@@]2([H])C3=C(O[C@@]4(C(=O)[C@@]56C(=O)O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])C([H])([H])O[C@@]9([H])OC([H])([H])[C@@]7([C@@]89[H])[C@]5([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])C6([H])[H])C([H])([H])C3([H])[H])[C@]3(C(=O)O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])C([H])([H])O[C@]6([H])OC([H])([H])[C@@]4([C@@]56[H])[C@]13[H])C2([H])[H] INCHI for NP0034859 (sculponin D)InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1 3D Structure for NP0034859 (sculponin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H48O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.8120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 720.31458 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,1'S,2'S,3'R,4S,5'S,7R,8'S,10R,11'S,13S,14S,14'R,15R,17S,17'S,20'R,21S,25R)-3',15-dihydroxy-7,14'-dimethyl-3,9,10',11,16',18',22-heptaoxaspiro[heptacyclo[15.6.1.1^{7,10}.0^{1,14}.0^{4,13}.0^{18,23}.0^{13,25}]pentacosane-21,6'-hexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan]-18(23)-ene-2,7',9'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,1'S,2'S,3'R,4S,5'S,7R,8'S,10R,11'S,13S,14S,14'R,15R,17S,17'S,20'R,21S,25R)-3',15-dihydroxy-7,14'-dimethyl-3,9,10',11,16',18',22-heptaoxaspiro[heptacyclo[15.6.1.1^{7,10}.0^{1,14}.0^{4,13}.0^{18,23}.0^{13,25}]pentacosane-21,6'-hexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan]-18(23)-ene-2,7',9'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])C3=C(O[C@@]4(C(=O)[C@@]56C(=O)O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])C([H])([H])O[C@@]9([H])OC([H])([H])[C@@]7([C@@]89[H])[C@]5([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])C6([H])[H])C([H])([H])C3([H])[H])[C@]3(C(=O)O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])C([H])([H])O[C@]6([H])OC([H])([H])[C@@]4([C@@]56[H])[C@]13[H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UKVLVCQUVUORIL-FYCBEMGRSA-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 |
|