Showing NP-Card for xylogranin A (NP0042785)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:21:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | xylogranin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | xylogranin A is found in Xylocarpus granatum (Meliaceae). It was first documented in 2013 (Toume, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042785 (xylogranin A)Mrv1652306212102213D 93 98 0 0 0 0 999 V2000 3.1763 -2.3738 -4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -1.8149 -4.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -0.8698 -3.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.4822 -3.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.3310 -4.0139 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3765 0.0493 -2.6367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6067 1.0235 -2.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7698 0.3849 -3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.2937 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.4776 -1.3212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4032 2.7180 -0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 3.5289 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 3.2233 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 4.8134 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1754 5.5979 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 5.6705 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 0.4514 -0.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0279 0.5329 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 0.5433 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 1.2810 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 1.8351 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 1.6772 1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 2.7108 3.5877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0867 2.4700 4.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 2.5124 4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.9873 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3687 -1.7024 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -0.9912 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0503 -1.4985 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -1.2024 -1.6715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8696 -2.5163 -2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -1.3065 -0.6247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3531 -2.6198 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2910 -2.6409 0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5196 -2.6677 1.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7845 -4.0290 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -1.5512 1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -1.1979 3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -1.7172 4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -1.4971 5.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -2.4235 4.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -2.4276 3.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6274 -3.4069 3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -4.6721 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -5.1936 3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -4.3358 2.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -3.2534 2.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -2.8665 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -1.5994 -5.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -3.1238 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.0480 -4.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.5418 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 0.6751 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 1.0700 -3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.1643 -4.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -0.5461 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 3.0617 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 2.0843 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 2.7270 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 1.7239 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 4.5340 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 6.5444 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 5.0316 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 5.8209 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 5.1171 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 5.9800 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 6.5723 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 1.4596 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 1.0816 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.7483 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 2.6752 4.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.4307 5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 3.1206 5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.7349 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 3.1787 5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 1.4831 4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -1.2016 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -2.4012 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -2.8615 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -3.3279 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.5310 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -3.4920 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -2.7057 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -1.7650 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -3.5235 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -4.1815 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -4.1129 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -4.8677 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -0.5461 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -1.4271 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -5.1384 4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -6.1103 4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 -2.4701 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 32 26 1 0 0 0 0 30 31 1 6 0 0 0 19 20 1 0 0 0 0 30 28 1 0 0 0 0 17 18 1 1 0 0 0 30 32 1 0 0 0 0 28 27 1 0 0 0 0 26 27 1 0 0 0 0 35 42 1 0 0 0 0 28 29 1 6 0 0 0 37 38 2 0 0 0 0 35 36 1 1 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 43 47 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 28 17 1 0 0 0 0 39 40 2 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 45 44 2 0 0 0 0 44 43 1 0 0 0 0 32 33 1 0 0 0 0 5 3 1 0 0 0 0 30 6 1 0 0 0 0 3 2 1 0 0 0 0 26 37 1 1 0 0 0 2 1 1 0 0 0 0 17 10 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 35 34 1 0 0 0 0 12 14 1 0 0 0 0 10 7 1 0 0 0 0 14 15 1 0 0 0 0 34 33 1 0 0 0 0 14 16 1 0 0 0 0 7 8 1 6 0 0 0 12 13 2 0 0 0 0 35 37 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 0 0 0 0 17 19 1 0 0 0 0 23 24 1 0 0 0 0 7 9 1 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 21 22 2 0 0 0 0 19 69 1 6 0 0 0 32 81 1 6 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 38 89 1 0 0 0 0 42 90 1 6 0 0 0 6 53 1 1 0 0 0 10 60 1 6 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 18 68 1 0 0 0 0 29 77 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 47 93 1 0 0 0 0 45 92 1 0 0 0 0 44 91 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 14 61 1 1 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 23 70 1 6 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 M END 3D MOL for NP0042785 (xylogranin A)RDKit 3D 93 98 0 0 0 0 0 0 0 0999 V2000 3.1763 -2.3738 -4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -1.8149 -4.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -0.8698 -3.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.4822 -3.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.3310 -4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 0.0493 -2.6367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6067 1.0235 -2.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7698 0.3849 -3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.2937 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.4776 -1.3212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4032 2.7180 -0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 3.5289 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 3.2233 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 4.8134 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1754 5.5979 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 5.6705 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 0.4514 -0.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0279 0.5329 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 0.5433 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 1.2810 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 1.8351 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 1.6772 1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 2.7108 3.5877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0867 2.4700 4.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 2.5124 4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.9873 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3687 -1.7024 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -0.9912 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0503 -1.4985 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -1.2024 -1.6715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8696 -2.5163 -2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -1.3065 -0.6247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3531 -2.6198 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -2.6409 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -2.6677 1.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7845 -4.0290 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -1.5512 1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -1.1979 3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -1.7172 4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -1.4971 5.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -2.4235 4.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -2.4276 3.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6274 -3.4069 3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -4.6721 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -5.1936 3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -4.3358 2.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -3.2534 2.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -2.8665 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -1.5994 -5.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -3.1238 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.0480 -4.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.5418 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 0.6751 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 1.0700 -3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.1643 -4.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -0.5461 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 3.0617 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 2.0843 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 2.7270 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 1.7239 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 4.5340 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 6.5444 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 5.0316 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 5.8209 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 5.1171 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 5.9800 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 6.5723 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 1.4596 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 1.0816 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.7483 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 2.6752 4.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.4307 5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 3.1206 5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.7349 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 3.1787 5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 1.4831 4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -1.2016 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -2.4012 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -2.8615 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -3.3279 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.5310 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -3.4920 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -2.7057 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -1.7650 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -3.5235 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -4.1815 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -4.1129 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -4.8677 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -0.5461 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -1.4271 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -5.1384 4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -6.1103 4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 -2.4701 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 32 26 1 0 30 31 1 6 19 20 1 0 30 28 1 0 17 18 1 1 30 32 1 0 28 27 1 0 26 27 1 0 35 42 1 0 28 29 1 6 37 38 2 0 35 36 1 1 38 39 1 0 42 43 1 0 43 47 2 0 39 41 1 0 41 42 1 0 28 17 1 0 39 40 2 0 47 46 1 0 46 45 1 0 45 44 2 0 44 43 1 0 32 33 1 0 5 3 1 0 30 6 1 0 3 2 1 0 26 37 1 1 2 1 1 0 17 10 1 0 3 4 2 0 6 7 1 0 11 12 1 0 35 34 1 0 12 14 1 0 10 7 1 0 14 15 1 0 34 33 1 0 14 16 1 0 7 8 1 6 12 13 2 0 35 37 1 0 20 21 1 0 10 11 1 0 21 23 1 0 17 19 1 0 23 24 1 0 7 9 1 0 23 25 1 0 19 26 1 0 21 22 2 0 19 69 1 6 32 81 1 6 34 84 1 0 34 85 1 0 33 82 1 0 33 83 1 0 38 89 1 0 42 90 1 6 6 53 1 1 10 60 1 6 8 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 9 59 1 0 5 51 1 0 5 52 1 0 31 78 1 0 31 79 1 0 31 80 1 0 18 68 1 0 29 77 1 0 36 86 1 0 36 87 1 0 36 88 1 0 47 93 1 0 45 92 1 0 44 91 1 0 1 48 1 0 1 49 1 0 1 50 1 0 14 61 1 1 15 62 1 0 15 63 1 0 15 64 1 0 16 65 1 0 16 66 1 0 16 67 1 0 23 70 1 6 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 25 76 1 0 M END 3D SDF for NP0042785 (xylogranin A)Mrv1652306212102213D 93 98 0 0 0 0 999 V2000 3.1763 -2.3738 -4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -1.8149 -4.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -0.8698 -3.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.4822 -3.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.3310 -4.0139 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3765 0.0493 -2.6367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6067 1.0235 -2.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7698 0.3849 -3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.2937 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.4776 -1.3212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4032 2.7180 -0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 3.5289 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 3.2233 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 4.8134 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1754 5.5979 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 5.6705 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 0.4514 -0.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0279 0.5329 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 0.5433 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 1.2810 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 1.8351 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 1.6772 1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 2.7108 3.5877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0867 2.4700 4.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 2.5124 4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.9873 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3687 -1.7024 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -0.9912 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0503 -1.4985 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -1.2024 -1.6715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8696 -2.5163 -2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -1.3065 -0.6247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3531 -2.6198 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2910 -2.6409 0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5196 -2.6677 1.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7845 -4.0290 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -1.5512 1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -1.1979 3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -1.7172 4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -1.4971 5.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -2.4235 4.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -2.4276 3.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6274 -3.4069 3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -4.6721 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -5.1936 3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -4.3358 2.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -3.2534 2.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -2.8665 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -1.5994 -5.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -3.1238 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.0480 -4.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.5418 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 0.6751 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 1.0700 -3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.1643 -4.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -0.5461 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 3.0617 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 2.0843 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 2.7270 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 1.7239 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 4.5340 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 6.5444 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 5.0316 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 5.8209 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 5.1171 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 5.9800 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 6.5723 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 1.4596 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 1.0816 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.7483 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 2.6752 4.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.4307 5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 3.1206 5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.7349 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 3.1787 5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 1.4831 4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -1.2016 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -2.4012 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -2.8615 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -3.3279 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.5310 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -3.4920 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -2.7057 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -1.7650 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -3.5235 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -4.1815 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -4.1129 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -4.8677 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -0.5461 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -1.4271 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -5.1384 4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -6.1103 4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 -2.4701 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 32 26 1 0 0 0 0 30 31 1 6 0 0 0 19 20 1 0 0 0 0 30 28 1 0 0 0 0 17 18 1 1 0 0 0 30 32 1 0 0 0 0 28 27 1 0 0 0 0 26 27 1 0 0 0 0 35 42 1 0 0 0 0 28 29 1 6 0 0 0 37 38 2 0 0 0 0 35 36 1 1 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 43 47 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 28 17 1 0 0 0 0 39 40 2 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 45 44 2 0 0 0 0 44 43 1 0 0 0 0 32 33 1 0 0 0 0 5 3 1 0 0 0 0 30 6 1 0 0 0 0 3 2 1 0 0 0 0 26 37 1 1 0 0 0 2 1 1 0 0 0 0 17 10 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 35 34 1 0 0 0 0 12 14 1 0 0 0 0 10 7 1 0 0 0 0 14 15 1 0 0 0 0 34 33 1 0 0 0 0 14 16 1 0 0 0 0 7 8 1 6 0 0 0 12 13 2 0 0 0 0 35 37 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 0 0 0 0 17 19 1 0 0 0 0 23 24 1 0 0 0 0 7 9 1 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 21 22 2 0 0 0 0 19 69 1 6 0 0 0 32 81 1 6 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 38 89 1 0 0 0 0 42 90 1 6 0 0 0 6 53 1 1 0 0 0 10 60 1 6 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 18 68 1 0 0 0 0 29 77 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 47 93 1 0 0 0 0 45 92 1 0 0 0 0 44 91 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 14 61 1 1 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 23 70 1 6 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 M END > <DATABASE_ID> NP0042785 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]12O[C@@]34C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(O[H])[C@@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H46O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,15-18,20-21,25,28-29,40-41H,10,12,14H2,1-9H3/t20-,21-,25-,28-,29-,31+,32+,33+,34-,35+/m0/s1 > <INCHI_KEY> MGVSQYZKOABXSP-WWRSTKGUSA-N > <FORMULA> C35H46O12 > <MOLECULAR_WEIGHT> 658.741 > <EXACT_MASS> 658.298926921 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 93 > <JCHEM_AVERAGE_POLARIZABILITY> 68.10824010476557 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,6R,7R,10S,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate > <ALOGPS_LOGP> 3.39 > <JCHEM_LOGP> 4.5038732013333345 > <ALOGPS_LOGS> -3.96 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.924271552081317 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.385168435573549 > <JCHEM_PKA_STRONGEST_BASIC> -2.8771394556517205 > <JCHEM_POLAR_SURFACE_AREA> 168.02999999999997 > <JCHEM_REFRACTIVITY> 162.09070000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.16e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,6R,7R,10S,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042785 (xylogranin A)RDKit 3D 93 98 0 0 0 0 0 0 0 0999 V2000 3.1763 -2.3738 -4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -1.8149 -4.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -0.8698 -3.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.4822 -3.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.3310 -4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 0.0493 -2.6367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6067 1.0235 -2.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7698 0.3849 -3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.2937 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.4776 -1.3212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4032 2.7180 -0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 3.5289 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 3.2233 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 4.8134 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1754 5.5979 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 5.6705 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 0.4514 -0.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0279 0.5329 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 0.5433 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 1.2810 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 1.8351 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 1.6772 1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 2.7108 3.5877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0867 2.4700 4.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 2.5124 4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.9873 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3687 -1.7024 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -0.9912 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0503 -1.4985 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -1.2024 -1.6715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8696 -2.5163 -2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -1.3065 -0.6247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3531 -2.6198 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -2.6409 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -2.6677 1.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7845 -4.0290 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -1.5512 1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -1.1979 3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -1.7172 4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -1.4971 5.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -2.4235 4.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -2.4276 3.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6274 -3.4069 3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -4.6721 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -5.1936 3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -4.3358 2.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -3.2534 2.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -2.8665 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -1.5994 -5.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -3.1238 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.0480 -4.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.5418 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 0.6751 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 1.0700 -3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.1643 -4.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -0.5461 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 3.0617 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 2.0843 -4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 2.7270 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 1.7239 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 4.5340 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 6.5444 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 5.0316 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 5.8209 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 5.1171 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 5.9800 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 6.5723 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 1.4596 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 1.0816 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.7483 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 2.6752 4.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.4307 5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 3.1206 5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.7349 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 3.1787 5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 1.4831 4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -1.2016 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -2.4012 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -2.8615 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -3.3279 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.5310 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -3.4920 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -2.7057 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -1.7650 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -3.5235 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -4.1815 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -4.1129 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -4.8677 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -0.5461 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -1.4271 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -5.1384 4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -6.1103 4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 -2.4701 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 32 26 1 0 30 31 1 6 19 20 1 0 30 28 1 0 17 18 1 1 30 32 1 0 28 27 1 0 26 27 1 0 35 42 1 0 28 29 1 6 37 38 2 0 35 36 1 1 38 39 1 0 42 43 1 0 43 47 2 0 39 41 1 0 41 42 1 0 28 17 1 0 39 40 2 0 47 46 1 0 46 45 1 0 45 44 2 0 44 43 1 0 32 33 1 0 5 3 1 0 30 6 1 0 3 2 1 0 26 37 1 1 2 1 1 0 17 10 1 0 3 4 2 0 6 7 1 0 11 12 1 0 35 34 1 0 12 14 1 0 10 7 1 0 14 15 1 0 34 33 1 0 14 16 1 0 7 8 1 6 12 13 2 0 35 37 1 0 20 21 1 0 10 11 1 0 21 23 1 0 17 19 1 0 23 24 1 0 7 9 1 0 23 25 1 0 19 26 1 0 21 22 2 0 19 69 1 6 32 81 1 6 34 84 1 0 34 85 1 0 33 82 1 0 33 83 1 0 38 89 1 0 42 90 1 6 6 53 1 1 10 60 1 6 8 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 9 59 1 0 5 51 1 0 5 52 1 0 31 78 1 0 31 79 1 0 31 80 1 0 18 68 1 0 29 77 1 0 36 86 1 0 36 87 1 0 36 88 1 0 47 93 1 0 45 92 1 0 44 91 1 0 1 48 1 0 1 49 1 0 1 50 1 0 14 61 1 1 15 62 1 0 15 63 1 0 15 64 1 0 16 65 1 0 16 66 1 0 16 67 1 0 23 70 1 6 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 25 76 1 0 M END PDB for NP0042785 (xylogranin A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.176 -2.374 -4.853 0.00 0.00 C+0 HETATM 2 O UNK 0 1.862 -1.815 -4.866 0.00 0.00 O+0 HETATM 3 C UNK 0 1.650 -0.870 -3.911 0.00 0.00 C+0 HETATM 4 O UNK 0 2.484 -0.482 -3.104 0.00 0.00 O+0 HETATM 5 C UNK 0 0.240 -0.331 -4.014 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.377 0.049 -2.637 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.607 1.024 -2.756 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.770 0.385 -3.550 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.221 2.294 -3.572 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.090 1.478 -1.321 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.403 2.718 -0.973 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.990 3.529 -0.049 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.985 3.223 0.594 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.196 4.813 0.112 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.175 5.598 -1.196 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.778 5.670 1.234 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.889 0.451 -0.179 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.028 0.533 0.718 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.560 0.543 0.620 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.767 1.281 1.836 0.00 0.00 O+0 HETATM 21 C UNK 0 0.351 1.835 2.381 0.00 0.00 C+0 HETATM 22 O UNK 0 1.477 1.677 1.924 0.00 0.00 O+0 HETATM 23 C UNK 0 0.042 2.711 3.588 0.00 0.00 C+0 HETATM 24 C UNK 0 1.087 2.470 4.676 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.360 2.512 4.161 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.135 -0.987 0.729 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.369 -1.702 0.500 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.804 -0.991 -0.672 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.050 -1.498 -1.072 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.620 -1.202 -1.672 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.870 -2.516 -2.445 0.00 0.00 C+0 HETATM 32 C UNK 0 0.575 -1.307 -0.625 0.00 0.00 C+0 HETATM 33 C UNK 0 1.353 -2.620 -0.611 0.00 0.00 C+0 HETATM 34 C UNK 0 2.291 -2.641 0.591 0.00 0.00 C+0 HETATM 35 C UNK 0 1.520 -2.668 1.928 0.00 0.00 C+0 HETATM 36 C UNK 0 0.785 -4.029 2.070 0.00 0.00 C+0 HETATM 37 C UNK 0 0.473 -1.551 1.998 0.00 0.00 C+0 HETATM 38 C UNK 0 0.042 -1.198 3.225 0.00 0.00 C+0 HETATM 39 C UNK 0 0.615 -1.717 4.478 0.00 0.00 C+0 HETATM 40 O UNK 0 0.064 -1.497 5.548 0.00 0.00 O+0 HETATM 41 O UNK 0 1.762 -2.424 4.380 0.00 0.00 O+0 HETATM 42 C UNK 0 2.489 -2.428 3.130 0.00 0.00 C+0 HETATM 43 C UNK 0 3.627 -3.407 3.225 0.00 0.00 C+0 HETATM 44 C UNK 0 3.642 -4.672 3.884 0.00 0.00 C+0 HETATM 45 C UNK 0 4.902 -5.194 3.707 0.00 0.00 C+0 HETATM 46 O UNK 0 5.671 -4.336 2.993 0.00 0.00 O+0 HETATM 47 C UNK 0 4.902 -3.253 2.715 0.00 0.00 C+0 HETATM 48 H UNK 0 3.373 -2.866 -3.896 0.00 0.00 H+0 HETATM 49 H UNK 0 3.924 -1.599 -5.052 0.00 0.00 H+0 HETATM 50 H UNK 0 3.234 -3.124 -5.646 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.397 -1.048 -4.541 0.00 0.00 H+0 HETATM 52 H UNK 0 0.330 0.542 -4.666 0.00 0.00 H+0 HETATM 53 H UNK 0 0.390 0.675 -2.160 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.624 1.070 -3.605 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.474 0.164 -4.582 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.135 -0.546 -3.126 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.000 3.062 -3.491 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.112 2.084 -4.641 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.277 2.727 -3.223 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.157 1.724 -1.406 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.174 4.534 0.394 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.638 6.544 -1.077 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.676 5.032 -1.990 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.191 5.821 -1.541 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.801 5.117 2.179 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.805 5.980 1.009 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.176 6.572 1.388 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.075 1.460 1.042 0.00 0.00 H+0 HETATM 69 H UNK 0 0.194 1.082 0.033 0.00 0.00 H+0 HETATM 70 H UNK 0 0.121 3.748 3.241 0.00 0.00 H+0 HETATM 71 H UNK 0 2.097 2.675 4.305 0.00 0.00 H+0 HETATM 72 H UNK 0 1.068 1.431 5.021 0.00 0.00 H+0 HETATM 73 H UNK 0 0.911 3.121 5.539 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.129 2.735 3.414 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.529 3.179 5.014 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.513 1.483 4.501 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.655 -1.202 -0.362 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.676 -2.401 -3.176 0.00 0.00 H+0 HETATM 79 H UNK 0 0.017 -2.861 -2.982 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.174 -3.328 -1.774 0.00 0.00 H+0 HETATM 81 H UNK 0 1.330 -0.531 -0.800 0.00 0.00 H+0 HETATM 82 H UNK 0 0.695 -3.492 -0.585 0.00 0.00 H+0 HETATM 83 H UNK 0 1.948 -2.706 -1.527 0.00 0.00 H+0 HETATM 84 H UNK 0 2.952 -1.765 0.550 0.00 0.00 H+0 HETATM 85 H UNK 0 2.936 -3.523 0.503 0.00 0.00 H+0 HETATM 86 H UNK 0 0.380 -4.181 3.077 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.063 -4.113 1.381 0.00 0.00 H+0 HETATM 88 H UNK 0 1.457 -4.868 1.861 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.809 -0.546 3.376 0.00 0.00 H+0 HETATM 90 H UNK 0 2.940 -1.427 3.039 0.00 0.00 H+0 HETATM 91 H UNK 0 2.831 -5.138 4.426 0.00 0.00 H+0 HETATM 92 H UNK 0 5.384 -6.110 4.016 0.00 0.00 H+0 HETATM 93 H UNK 0 5.393 -2.470 2.153 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 6 3 51 52 CONECT 6 5 30 7 53 CONECT 7 6 10 8 9 CONECT 8 7 54 55 56 CONECT 9 7 57 58 59 CONECT 10 17 7 11 60 CONECT 11 12 10 CONECT 12 11 14 13 CONECT 13 12 CONECT 14 12 15 16 61 CONECT 15 14 62 63 64 CONECT 16 14 65 66 67 CONECT 17 18 28 10 19 CONECT 18 17 68 CONECT 19 20 17 26 69 CONECT 20 19 21 CONECT 21 20 23 22 CONECT 22 21 CONECT 23 21 24 25 70 CONECT 24 23 71 72 73 CONECT 25 23 74 75 76 CONECT 26 32 27 37 19 CONECT 27 28 26 CONECT 28 30 27 29 17 CONECT 29 28 77 CONECT 30 31 28 32 6 CONECT 31 30 78 79 80 CONECT 32 26 30 33 81 CONECT 33 32 34 82 83 CONECT 34 35 33 84 85 CONECT 35 42 36 34 37 CONECT 36 35 86 87 88 CONECT 37 38 26 35 CONECT 38 37 39 89 CONECT 39 38 41 40 CONECT 40 39 CONECT 41 39 42 CONECT 42 35 43 41 90 CONECT 43 42 47 44 CONECT 44 45 43 91 CONECT 45 46 44 92 CONECT 46 47 45 CONECT 47 43 46 93 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 8 CONECT 55 8 CONECT 56 8 CONECT 57 9 CONECT 58 9 CONECT 59 9 CONECT 60 10 CONECT 61 14 CONECT 62 15 CONECT 63 15 CONECT 64 15 CONECT 65 16 CONECT 66 16 CONECT 67 16 CONECT 68 18 CONECT 69 19 CONECT 70 23 CONECT 71 24 CONECT 72 24 CONECT 73 24 CONECT 74 25 CONECT 75 25 CONECT 76 25 CONECT 77 29 CONECT 78 31 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 33 CONECT 83 33 CONECT 84 34 CONECT 85 34 CONECT 86 36 CONECT 87 36 CONECT 88 36 CONECT 89 38 CONECT 90 42 CONECT 91 44 CONECT 92 45 CONECT 93 47 MASTER 0 0 0 0 0 0 0 0 93 0 196 0 END SMILES for NP0042785 (xylogranin A)[H]O[C@@]12O[C@@]34C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(O[H])[C@@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0042785 (xylogranin A)InChI=1S/C35H46O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,15-18,20-21,25,28-29,40-41H,10,12,14H2,1-9H3/t20-,21-,25-,28-,29-,31+,32+,33+,34-,35+/m0/s1 3D Structure for NP0042785 (xylogranin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H46O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 658.7410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 658.29893 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,6R,7R,10S,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,6R,7R,10S,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]12O[C@@]34C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(O[H])[C@@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H46O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,15-18,20-21,25,28-29,40-41H,10,12,14H2,1-9H3/t20-,21-,25-,28-,29-,31+,32+,33+,34-,35+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MGVSQYZKOABXSP-WWRSTKGUSA-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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