Showing NP-Card for sophodibenzoside B (NP0043042)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043042 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside B is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043042 (sophodibenzoside B)Mrv1652306212102333D 71 74 0 0 0 0 999 V2000 4.2245 5.2111 -3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 4.8772 -3.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 4.3425 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 4.0878 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 3.5324 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 3.2272 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 2.6199 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 2.2468 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 2.4343 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 3.4248 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.0745 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -0.0356 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -1.3173 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 -1.5143 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -2.7246 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -3.9019 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1493 -3.9955 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -5.1015 -0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0431 -4.9613 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4960 -3.6942 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -3.4671 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6341 -4.0830 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -3.0545 1.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3006 -1.7757 1.4315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9973 -1.7510 2.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -0.5166 1.8658 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4654 0.6395 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.9520 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3243 -1.5864 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -6.4035 -0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4288 -7.5414 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -6.4108 -0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1853 -7.5628 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 -5.1292 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6114 -5.1508 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.4014 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.8824 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 1.9115 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 3.4819 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 4.0328 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 4.2669 -4.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 5.6258 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 5.9783 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 4.3210 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 4.3022 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 3.3339 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 0.0568 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -2.1418 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 -3.8746 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -5.0287 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -5.7689 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -4.9599 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -3.8832 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -2.9523 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -3.3903 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.5645 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -0.5460 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -0.3834 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 0.7774 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.3861 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -0.6097 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -6.4894 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -8.3027 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -6.5420 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -7.4393 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -5.1166 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 -4.2854 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -0.5299 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 2.7626 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 3.2677 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 4.6561 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 13 1 0 0 0 0 23 24 1 0 0 0 0 13 12 2 0 0 0 0 24 25 1 1 0 0 0 12 11 1 0 0 0 0 28 29 1 0 0 0 0 11 37 2 0 0 0 0 37 36 1 0 0 0 0 36 14 2 0 0 0 0 24 26 1 0 0 0 0 11 9 1 0 0 0 0 24 28 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 26 27 1 0 0 0 0 37 38 1 0 0 0 0 28 21 1 0 0 0 0 9 10 2 0 0 0 0 21 20 1 0 0 0 0 7 8 2 0 0 0 0 16 34 1 0 0 0 0 34 32 1 0 0 0 0 5 6 1 0 0 0 0 32 30 1 0 0 0 0 6 39 2 0 0 0 0 30 18 1 0 0 0 0 39 40 1 0 0 0 0 18 17 1 0 0 0 0 40 3 2 0 0 0 0 17 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 2 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 32 33 1 0 0 0 0 40 41 1 0 0 0 0 18 19 1 0 0 0 0 16 15 1 0 0 0 0 28 60 1 6 0 0 0 21 53 1 6 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 29 61 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 16 49 1 1 0 0 0 30 62 1 6 0 0 0 31 63 1 0 0 0 0 32 64 1 1 0 0 0 33 65 1 0 0 0 0 34 66 1 6 0 0 0 35 67 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 18 50 1 1 0 0 0 13 48 1 0 0 0 0 12 47 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 5 46 1 0 0 0 0 39 70 1 0 0 0 0 4 45 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 41 71 1 0 0 0 0 M END 3D MOL for NP0043042 (sophodibenzoside B)RDKit 3D 71 74 0 0 0 0 0 0 0 0999 V2000 4.2245 5.2111 -3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 4.8772 -3.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 4.3425 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 4.0878 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 3.5324 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 3.2272 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 2.6199 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 2.2468 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 2.4343 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 3.4248 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.0745 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -0.0356 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -1.3173 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 -1.5143 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -2.7246 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -3.9019 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1493 -3.9955 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -5.1015 -0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0431 -4.9613 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -3.6942 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -3.4671 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6341 -4.0830 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -3.0545 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.7757 1.4315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9973 -1.7510 2.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -0.5166 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.6395 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.9520 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3243 -1.5864 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -6.4035 -0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4288 -7.5414 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -6.4108 -0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1853 -7.5628 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 -5.1292 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6114 -5.1508 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.4014 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.8824 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 1.9115 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 3.4819 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 4.0328 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 4.2669 -4.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 5.6258 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 5.9783 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 4.3210 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 4.3022 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 3.3339 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 0.0568 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -2.1418 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 -3.8746 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -5.0287 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -5.7689 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -4.9599 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -3.8832 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -2.9523 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -3.3903 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.5645 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -0.5460 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -0.3834 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 0.7774 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.3861 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -0.6097 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -6.4894 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -8.3027 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -6.5420 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -7.4393 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -5.1166 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 -4.2854 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -0.5299 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 2.7626 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 3.2677 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 4.6561 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 19 20 1 0 21 22 1 0 22 23 1 0 14 13 1 0 23 24 1 0 13 12 2 0 24 25 1 1 12 11 1 0 28 29 1 0 11 37 2 0 37 36 1 0 36 14 2 0 24 26 1 0 11 9 1 0 24 28 1 0 9 7 1 0 7 6 1 0 14 15 1 0 26 27 1 0 37 38 1 0 28 21 1 0 9 10 2 0 21 20 1 0 7 8 2 0 16 34 1 0 34 32 1 0 5 6 1 0 32 30 1 0 6 39 2 0 30 18 1 0 39 40 1 0 18 17 1 0 40 3 2 0 17 16 1 0 3 4 1 0 4 5 2 0 3 2 1 0 30 31 1 0 2 1 1 0 32 33 1 0 40 41 1 0 18 19 1 0 16 15 1 0 28 60 1 6 21 53 1 6 23 54 1 0 23 55 1 0 25 56 1 0 29 61 1 0 26 57 1 0 26 58 1 0 27 59 1 0 16 49 1 1 30 62 1 6 31 63 1 0 32 64 1 1 33 65 1 0 34 66 1 6 35 67 1 0 19 51 1 0 19 52 1 0 18 50 1 1 13 48 1 0 12 47 1 0 36 68 1 0 38 69 1 0 5 46 1 0 39 70 1 0 4 45 1 0 1 42 1 0 1 43 1 0 1 44 1 0 41 71 1 0 M END 3D SDF for NP0043042 (sophodibenzoside B)Mrv1652306212102333D 71 74 0 0 0 0 999 V2000 4.2245 5.2111 -3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 4.8772 -3.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 4.3425 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 4.0878 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 3.5324 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 3.2272 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 2.6199 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 2.2468 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 2.4343 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 3.4248 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.0745 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -0.0356 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -1.3173 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 -1.5143 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -2.7246 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -3.9019 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1493 -3.9955 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -5.1015 -0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0431 -4.9613 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4960 -3.6942 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -3.4671 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6341 -4.0830 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -3.0545 1.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3006 -1.7757 1.4315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9973 -1.7510 2.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -0.5166 1.8658 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4654 0.6395 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.9520 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3243 -1.5864 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -6.4035 -0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4288 -7.5414 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -6.4108 -0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1853 -7.5628 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 -5.1292 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6114 -5.1508 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.4014 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.8824 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 1.9115 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 3.4819 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 4.0328 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 4.2669 -4.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 5.6258 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 5.9783 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 4.3210 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 4.3022 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 3.3339 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 0.0568 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -2.1418 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 -3.8746 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -5.0287 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -5.7689 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -4.9599 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -3.8832 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -2.9523 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -3.3903 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.5645 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -0.5460 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -0.3834 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 0.7774 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.3861 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -0.6097 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -6.4894 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -8.3027 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -6.5420 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -7.4393 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -5.1166 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 -4.2854 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -0.5299 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 2.7626 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 3.2677 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 4.6561 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 13 1 0 0 0 0 23 24 1 0 0 0 0 13 12 2 0 0 0 0 24 25 1 1 0 0 0 12 11 1 0 0 0 0 28 29 1 0 0 0 0 11 37 2 0 0 0 0 37 36 1 0 0 0 0 36 14 2 0 0 0 0 24 26 1 0 0 0 0 11 9 1 0 0 0 0 24 28 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 26 27 1 0 0 0 0 37 38 1 0 0 0 0 28 21 1 0 0 0 0 9 10 2 0 0 0 0 21 20 1 0 0 0 0 7 8 2 0 0 0 0 16 34 1 0 0 0 0 34 32 1 0 0 0 0 5 6 1 0 0 0 0 32 30 1 0 0 0 0 6 39 2 0 0 0 0 30 18 1 0 0 0 0 39 40 1 0 0 0 0 18 17 1 0 0 0 0 40 3 2 0 0 0 0 17 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 2 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 32 33 1 0 0 0 0 40 41 1 0 0 0 0 18 19 1 0 0 0 0 16 15 1 0 0 0 0 28 60 1 6 0 0 0 21 53 1 6 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 29 61 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 16 49 1 1 0 0 0 30 62 1 6 0 0 0 31 63 1 0 0 0 0 32 64 1 1 0 0 0 33 65 1 0 0 0 0 34 66 1 6 0 0 0 35 67 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 18 50 1 1 0 0 0 13 48 1 0 0 0 0 12 47 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 5 46 1 0 0 0 0 39 70 1 0 0 0 0 4 45 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 41 71 1 0 0 0 0 M END > <DATABASE_ID> NP0043042 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H30O15/c1-37-16-5-2-11(6-15(16)29)18(30)19(31)13-4-3-12(7-14(13)28)40-24-22(34)21(33)20(32)17(41-24)8-38-25-23(35)26(36,9-27)10-39-25/h2-7,17,20-25,27-29,32-36H,8-10H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 > <INCHI_KEY> BHUYSRSLUYYMHB-SRGOXDEGSA-N > <FORMULA> C26H30O15 > <MOLECULAR_WEIGHT> 582.511 > <EXACT_MASS> 582.158470266 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 55.97524361843162 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione > <ALOGPS_LOGP> 0.20 > <JCHEM_LOGP> -0.7182078553333322 > <ALOGPS_LOGS> -2.68 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.820275308591516 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.68306668865022 > <JCHEM_PKA_STRONGEST_BASIC> -3.1423790163389214 > <JCHEM_POLAR_SURFACE_AREA> 242.12999999999997 > <JCHEM_REFRACTIVITY> 133.29330000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.22e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043042 (sophodibenzoside B)RDKit 3D 71 74 0 0 0 0 0 0 0 0999 V2000 4.2245 5.2111 -3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 4.8772 -3.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 4.3425 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 4.0878 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 3.5324 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 3.2272 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 2.6199 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 2.2468 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 2.4343 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 3.4248 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.0745 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -0.0356 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -1.3173 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 -1.5143 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -2.7246 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -3.9019 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1493 -3.9955 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -5.1015 -0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0431 -4.9613 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -3.6942 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -3.4671 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6341 -4.0830 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -3.0545 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.7757 1.4315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9973 -1.7510 2.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -0.5166 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.6395 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.9520 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3243 -1.5864 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -6.4035 -0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4288 -7.5414 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -6.4108 -0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1853 -7.5628 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 -5.1292 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6114 -5.1508 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.4014 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.8824 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 1.9115 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 3.4819 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 4.0328 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 4.2669 -4.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 5.6258 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 5.9783 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 4.3210 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 4.3022 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 3.3339 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 0.0568 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -2.1418 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 -3.8746 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -5.0287 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -5.7689 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -4.9599 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -3.8832 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -2.9523 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -3.3903 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.5645 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -0.5460 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -0.3834 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 0.7774 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.3861 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -0.6097 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -6.4894 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -8.3027 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -6.5420 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -7.4393 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -5.1166 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 -4.2854 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -0.5299 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 2.7626 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 3.2677 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 4.6561 -4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 19 20 1 0 21 22 1 0 22 23 1 0 14 13 1 0 23 24 1 0 13 12 2 0 24 25 1 1 12 11 1 0 28 29 1 0 11 37 2 0 37 36 1 0 36 14 2 0 24 26 1 0 11 9 1 0 24 28 1 0 9 7 1 0 7 6 1 0 14 15 1 0 26 27 1 0 37 38 1 0 28 21 1 0 9 10 2 0 21 20 1 0 7 8 2 0 16 34 1 0 34 32 1 0 5 6 1 0 32 30 1 0 6 39 2 0 30 18 1 0 39 40 1 0 18 17 1 0 40 3 2 0 17 16 1 0 3 4 1 0 4 5 2 0 3 2 1 0 30 31 1 0 2 1 1 0 32 33 1 0 40 41 1 0 18 19 1 0 16 15 1 0 28 60 1 6 21 53 1 6 23 54 1 0 23 55 1 0 25 56 1 0 29 61 1 0 26 57 1 0 26 58 1 0 27 59 1 0 16 49 1 1 30 62 1 6 31 63 1 0 32 64 1 1 33 65 1 0 34 66 1 6 35 67 1 0 19 51 1 0 19 52 1 0 18 50 1 1 13 48 1 0 12 47 1 0 36 68 1 0 38 69 1 0 5 46 1 0 39 70 1 0 4 45 1 0 1 42 1 0 1 43 1 0 1 44 1 0 41 71 1 0 M END PDB for NP0043042 (sophodibenzoside B)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 4.224 5.211 -3.158 0.00 0.00 C+0 HETATM 2 O UNK 0 2.872 4.877 -3.449 0.00 0.00 O+0 HETATM 3 C UNK 0 2.138 4.343 -2.423 0.00 0.00 C+0 HETATM 4 C UNK 0 2.590 4.088 -1.131 0.00 0.00 C+0 HETATM 5 C UNK 0 1.720 3.532 -0.183 0.00 0.00 C+0 HETATM 6 C UNK 0 0.391 3.227 -0.517 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.482 2.620 0.523 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.035 2.247 1.602 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.958 2.434 0.236 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.654 3.425 0.035 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.531 1.075 0.115 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.892 -0.036 0.670 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.424 -1.317 0.494 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.582 -1.514 -0.261 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.152 -2.725 -0.559 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.480 -3.902 -0.084 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.149 -3.995 -0.593 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.434 -5.101 -0.019 0.00 0.00 C+0 HETATM 19 C UNK 0 0.043 -4.961 -0.404 0.00 0.00 C+0 HETATM 20 O UNK 0 0.496 -3.694 0.101 0.00 0.00 O+0 HETATM 21 C UNK 0 1.882 -3.467 -0.162 0.00 0.00 C+0 HETATM 22 O UNK 0 2.634 -4.083 0.896 0.00 0.00 O+0 HETATM 23 C UNK 0 3.041 -3.054 1.819 0.00 0.00 C+0 HETATM 24 C UNK 0 2.301 -1.776 1.432 0.00 0.00 C+0 HETATM 25 O UNK 0 0.997 -1.751 2.055 0.00 0.00 O+0 HETATM 26 C UNK 0 3.048 -0.517 1.866 0.00 0.00 C+0 HETATM 27 O UNK 0 2.465 0.640 1.261 0.00 0.00 O+0 HETATM 28 C UNK 0 2.140 -1.952 -0.077 0.00 0.00 C+0 HETATM 29 O UNK 0 3.324 -1.586 -0.789 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.070 -6.404 -0.510 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.429 -7.541 0.065 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.558 -6.411 -0.127 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.185 -7.563 -0.713 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.272 -5.129 -0.575 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.611 -5.151 -0.058 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.239 -0.401 -0.789 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.726 0.882 -0.592 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.444 1.912 -1.142 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.065 3.482 -1.812 0.00 0.00 C+0 HETATM 40 C UNK 0 0.811 4.033 -2.742 0.00 0.00 C+0 HETATM 41 O UNK 0 0.337 4.267 -4.005 0.00 0.00 O+0 HETATM 42 H UNK 0 4.669 5.626 -4.068 0.00 0.00 H+0 HETATM 43 H UNK 0 4.283 5.978 -2.379 0.00 0.00 H+0 HETATM 44 H UNK 0 4.800 4.321 -2.882 0.00 0.00 H+0 HETATM 45 H UNK 0 3.608 4.302 -0.822 0.00 0.00 H+0 HETATM 46 H UNK 0 2.093 3.334 0.821 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.980 0.057 1.255 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.883 -2.142 0.947 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.486 -3.875 1.015 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.492 -5.029 1.076 0.00 0.00 H+0 HETATM 51 H UNK 0 0.641 -5.769 0.031 0.00 0.00 H+0 HETATM 52 H UNK 0 0.154 -4.960 -1.494 0.00 0.00 H+0 HETATM 53 H UNK 0 2.189 -3.883 -1.128 0.00 0.00 H+0 HETATM 54 H UNK 0 4.127 -2.952 1.721 0.00 0.00 H+0 HETATM 55 H UNK 0 2.803 -3.390 2.832 0.00 0.00 H+0 HETATM 56 H UNK 0 0.535 -2.564 1.759 0.00 0.00 H+0 HETATM 57 H UNK 0 4.100 -0.546 1.564 0.00 0.00 H+0 HETATM 58 H UNK 0 3.009 -0.383 2.952 0.00 0.00 H+0 HETATM 59 H UNK 0 1.599 0.777 1.701 0.00 0.00 H+0 HETATM 60 H UNK 0 1.295 -1.386 -0.485 0.00 0.00 H+0 HETATM 61 H UNK 0 3.363 -0.610 -0.762 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.976 -6.489 -1.600 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.001 -8.303 -0.164 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.663 -6.542 0.957 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.144 -7.439 -0.557 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.360 -5.117 -1.669 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.004 -4.285 -0.289 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.150 -0.530 -1.367 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.067 2.763 -0.825 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.083 3.268 -2.125 0.00 0.00 H+0 HETATM 71 H UNK 0 1.089 4.656 -4.493 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 3 1 CONECT 3 40 4 2 CONECT 4 3 5 45 CONECT 5 6 4 46 CONECT 6 7 5 39 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 11 7 10 CONECT 10 9 CONECT 11 12 37 9 CONECT 12 13 11 47 CONECT 13 14 12 48 CONECT 14 13 36 15 CONECT 15 14 16 CONECT 16 34 17 15 49 CONECT 17 18 16 CONECT 18 30 17 19 50 CONECT 19 20 18 51 52 CONECT 20 19 21 CONECT 21 22 28 20 53 CONECT 22 21 23 CONECT 23 22 24 54 55 CONECT 24 23 25 26 28 CONECT 25 24 56 CONECT 26 24 27 57 58 CONECT 27 26 59 CONECT 28 29 24 21 60 CONECT 29 28 61 CONECT 30 32 18 31 62 CONECT 31 30 63 CONECT 32 34 30 33 64 CONECT 33 32 65 CONECT 34 35 16 32 66 CONECT 35 34 67 CONECT 36 37 14 68 CONECT 37 11 36 38 CONECT 38 37 69 CONECT 39 6 40 70 CONECT 40 39 3 41 CONECT 41 40 71 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 4 CONECT 46 5 CONECT 47 12 CONECT 48 13 CONECT 49 16 CONECT 50 18 CONECT 51 19 CONECT 52 19 CONECT 53 21 CONECT 54 23 CONECT 55 23 CONECT 56 25 CONECT 57 26 CONECT 58 26 CONECT 59 27 CONECT 60 28 CONECT 61 29 CONECT 62 30 CONECT 63 31 CONECT 64 32 CONECT 65 33 CONECT 66 34 CONECT 67 35 CONECT 68 36 CONECT 69 38 CONECT 70 39 CONECT 71 41 MASTER 0 0 0 0 0 0 0 0 71 0 148 0 END SMILES for NP0043042 (sophodibenzoside B)[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] INCHI for NP0043042 (sophodibenzoside B)InChI=1S/C26H30O15/c1-37-16-5-2-11(6-15(16)29)18(30)19(31)13-4-3-12(7-14(13)28)40-24-22(34)21(33)20(32)17(41-24)8-38-25-23(35)26(36,9-27)10-39-25/h2-7,17,20-25,27-29,32-36H,8-10H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 3D Structure for NP0043042 (sophodibenzoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H30O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 582.5110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.15847 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H30O15/c1-37-16-5-2-11(6-15(16)29)18(30)19(31)13-4-3-12(7-14(13)28)40-24-22(34)21(33)20(32)17(41-24)8-38-25-23(35)26(36,9-27)10-39-25/h2-7,17,20-25,27-29,32-36H,8-10H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BHUYSRSLUYYMHB-SRGOXDEGSA-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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