Showing NP-Card for (+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+ (NP0033668)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 17:37:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:03:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0033668 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+ is found in Campanula medium and Iodes cirrhosa. It was first documented in 2008 (Gan, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)Mrv1652306202119373D 74 76 0 0 0 0 999 V2000 2.5753 2.8746 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 2.7326 1.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.4545 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 0.2863 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -0.9666 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.2382 1.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3301 -3.1322 2.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.8967 -0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4797 -4.4111 -0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6141 -5.1164 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -2.3572 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -1.1834 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.0505 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.1752 -2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 1.2789 -2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 2.6227 -3.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0571 3.6245 -2.2926 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0786 3.2114 -1.3605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3138 3.2422 -2.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.5866 -1.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2076 1.1727 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 0.4566 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9152 -1.0373 -0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7722 -1.3732 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.8015 -1.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6385 0.2008 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 2.3184 -1.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0863 2.6272 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 3.0243 -1.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8794 4.4447 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 1.1241 -2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.1060 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -0.1297 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -1.1916 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.0282 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 0.1327 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 1.3569 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 2.4863 2.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.5137 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 2.3724 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 3.9419 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 0.3230 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -2.0110 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -2.5840 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -2.7750 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -4.8221 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -4.6207 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -4.7041 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.8893 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 0.2715 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 2.5042 -4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 3.0289 -4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 4.5938 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 3.7590 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 2.2171 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 3.9249 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 2.9028 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.7057 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 -1.6699 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.2761 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.6852 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 0.4231 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 0.5596 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9289 2.6861 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 3.5982 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 2.7833 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 4.8366 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 1.9638 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.0651 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -1.4596 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.8514 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -1.9884 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.0823 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 3.2095 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 35 5 2 0 0 0 0 13 14 2 0 0 0 0 5 4 1 0 0 0 0 14 15 1 0 0 0 0 15 31 2 0 0 0 0 37 38 1 0 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 3 2 1 0 0 0 0 17 18 1 0 0 0 0 4 3 2 0 0 0 0 32 33 1 0 0 0 0 12 11 1 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 9 10 1 0 0 0 0 3 37 1 0 0 0 0 8 11 1 0 0 0 0 6 5 1 0 0 0 0 37 36 2 0 0 0 0 31 32 1 0 0 0 0 20 29 1 0 0 0 0 29 27 1 0 0 0 0 27 25 1 0 0 0 0 25 22 1 0 0 0 0 22 21 1 0 0 0 0 21 20 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 32 12 2 0 0 0 0 23 24 1 0 0 0 0 36 35 1 0 0 0 0 20 19 1 0 0 0 0 18 19 1 0 0 0 0 12 13 1 0 0 0 0 33 34 1 0 0 0 0 22 23 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 6 43 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 4 42 1 0 0 0 0 36 73 1 0 0 0 0 35 72 1 0 0 0 0 38 74 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 10 48 1 0 0 0 0 31 68 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 57 1 1 0 0 0 25 62 1 6 0 0 0 26 63 1 0 0 0 0 27 64 1 1 0 0 0 28 65 1 0 0 0 0 29 66 1 6 0 0 0 30 67 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 22 58 1 1 0 0 0 24 61 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END 3D MOL for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 2.5753 2.8746 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 2.7326 1.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.4545 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 0.2863 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -0.9666 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.2382 1.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3301 -3.1322 2.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.8967 -0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4797 -4.4111 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -5.1164 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -2.3572 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -1.1834 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.0505 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.1752 -2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 1.2789 -2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 2.6227 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 3.6245 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 3.2114 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 3.2422 -2.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.5866 -1.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2076 1.1727 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 0.4566 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9152 -1.0373 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 -1.3732 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.8015 -1.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6385 0.2008 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 2.3184 -1.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0863 2.6272 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 3.0243 -1.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8794 4.4447 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 1.1241 -2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.1060 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -0.1297 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -1.1916 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.0282 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 0.1327 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 1.3569 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 2.4863 2.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.5137 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 2.3724 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 3.9419 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 0.3230 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -2.0110 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -2.5840 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -2.7750 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -4.8221 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -4.6207 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -4.7041 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.8893 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 0.2715 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 2.5042 -4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 3.0289 -4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 4.5938 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 3.7590 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 2.2171 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 3.9249 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 2.9028 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.7057 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 -1.6699 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.2761 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.6852 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 0.4231 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 0.5596 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9289 2.6861 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 3.5982 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 2.7833 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 4.8366 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 1.9638 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.0651 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -1.4596 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.8514 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -1.9884 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.0823 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 3.2095 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 35 5 2 0 13 14 2 0 5 4 1 0 14 15 1 0 15 31 2 0 37 38 1 0 15 16 1 0 8 9 1 0 16 17 1 0 3 2 1 0 17 18 1 0 4 3 2 0 32 33 1 0 12 11 1 0 2 1 1 0 6 7 1 0 8 6 1 0 9 10 1 0 3 37 1 0 8 11 1 0 6 5 1 0 37 36 2 0 31 32 1 0 20 29 1 0 29 27 1 0 27 25 1 0 25 22 1 0 22 21 1 0 21 20 1 0 25 26 1 0 27 28 1 0 29 30 1 0 32 12 2 0 23 24 1 0 36 35 1 0 20 19 1 0 18 19 1 0 12 13 1 0 33 34 1 0 22 23 1 0 7 44 1 0 8 45 1 6 6 43 1 6 9 46 1 0 9 47 1 0 4 42 1 0 36 73 1 0 35 72 1 0 38 74 1 0 1 39 1 0 1 40 1 0 1 41 1 0 10 48 1 0 31 68 1 0 13 49 1 0 14 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 20 57 1 1 25 62 1 6 26 63 1 0 27 64 1 1 28 65 1 0 29 66 1 6 30 67 1 0 23 59 1 0 23 60 1 0 22 58 1 1 24 61 1 0 34 69 1 0 34 70 1 0 34 71 1 0 M END 3D SDF for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)Mrv1652306202119373D 74 76 0 0 0 0 999 V2000 2.5753 2.8746 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 2.7326 1.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.4545 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 0.2863 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -0.9666 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.2382 1.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3301 -3.1322 2.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.8967 -0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4797 -4.4111 -0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6141 -5.1164 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -2.3572 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -1.1834 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.0505 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.1752 -2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 1.2789 -2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 2.6227 -3.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0571 3.6245 -2.2926 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0786 3.2114 -1.3605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3138 3.2422 -2.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.5866 -1.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2076 1.1727 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 0.4566 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9152 -1.0373 -0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7722 -1.3732 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.8015 -1.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6385 0.2008 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 2.3184 -1.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0863 2.6272 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 3.0243 -1.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8794 4.4447 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 1.1241 -2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.1060 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -0.1297 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -1.1916 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.0282 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 0.1327 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 1.3569 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 2.4863 2.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.5137 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 2.3724 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 3.9419 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 0.3230 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -2.0110 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -2.5840 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -2.7750 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -4.8221 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -4.6207 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -4.7041 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.8893 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 0.2715 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 2.5042 -4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 3.0289 -4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 4.5938 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 3.7590 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 2.2171 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 3.9249 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 2.9028 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.7057 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 -1.6699 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.2761 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.6852 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 0.4231 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 0.5596 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9289 2.6861 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 3.5982 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 2.7833 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 4.8366 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 1.9638 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.0651 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -1.4596 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.8514 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -1.9884 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.0823 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 3.2095 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 35 5 2 0 0 0 0 13 14 2 0 0 0 0 5 4 1 0 0 0 0 14 15 1 0 0 0 0 15 31 2 0 0 0 0 37 38 1 0 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 3 2 1 0 0 0 0 17 18 1 0 0 0 0 4 3 2 0 0 0 0 32 33 1 0 0 0 0 12 11 1 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 9 10 1 0 0 0 0 3 37 1 0 0 0 0 8 11 1 0 0 0 0 6 5 1 0 0 0 0 37 36 2 0 0 0 0 31 32 1 0 0 0 0 20 29 1 0 0 0 0 29 27 1 0 0 0 0 27 25 1 0 0 0 0 25 22 1 0 0 0 0 22 21 1 0 0 0 0 21 20 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 32 12 2 0 0 0 0 23 24 1 0 0 0 0 36 35 1 0 0 0 0 20 19 1 0 0 0 0 18 19 1 0 0 0 0 12 13 1 0 0 0 0 33 34 1 0 0 0 0 22 23 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 6 43 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 4 42 1 0 0 0 0 36 73 1 0 0 0 0 35 72 1 0 0 0 0 38 74 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 10 48 1 0 0 0 0 31 68 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 57 1 1 0 0 0 25 62 1 6 0 0 0 26 63 1 0 0 0 0 27 64 1 1 0 0 0 28 65 1 0 0 0 0 29 66 1 6 0 0 0 30 67 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 22 58 1 1 0 0 0 24 61 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > <DATABASE_ID> NP0033668 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22+,23+,24-,25+,26+/m0/s1 > <INCHI_KEY> NFUHNVZGHNEYRG-BSPORCGRSA-N > <FORMULA> C26H36O12 > <MOLECULAR_WEIGHT> 540.562 > <EXACT_MASS> 540.220676599 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 53.075047995555934 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 0.39 > <JCHEM_LOGP> -0.1444856123333334 > <ALOGPS_LOGS> -3.17 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.18816208794292 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.906545924485469 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810834105560993 > <JCHEM_POLAR_SURFACE_AREA> 187.76 > <JCHEM_REFRACTIVITY> 132.55130000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.65e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 2.5753 2.8746 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 2.7326 1.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.4545 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 0.2863 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -0.9666 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.2382 1.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3301 -3.1322 2.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.8967 -0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4797 -4.4111 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -5.1164 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -2.3572 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -1.1834 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.0505 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 0.1752 -2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 1.2789 -2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 2.6227 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 3.6245 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 3.2114 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 3.2422 -2.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.5866 -1.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2076 1.1727 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 0.4566 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9152 -1.0373 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 -1.3732 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.8015 -1.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6385 0.2008 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 2.3184 -1.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0863 2.6272 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 3.0243 -1.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8794 4.4447 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 1.1241 -2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.1060 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -0.1297 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -1.1916 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -1.0282 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 0.1327 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 1.3569 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 2.4863 2.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.5137 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 2.3724 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 3.9419 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 0.3230 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -2.0110 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -2.5840 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -2.7750 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -4.8221 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -4.6207 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -4.7041 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.8893 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 0.2715 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 2.5042 -4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 3.0289 -4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 4.5938 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 3.7590 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 2.2171 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 3.9249 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 2.9028 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.7057 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 -1.6699 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.2761 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.6852 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 0.4231 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 0.5596 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9289 2.6861 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 3.5982 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 2.7833 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 4.8366 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 1.9638 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.0651 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -1.4596 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.8514 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -1.9884 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.0823 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 3.2095 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 35 5 2 0 13 14 2 0 5 4 1 0 14 15 1 0 15 31 2 0 37 38 1 0 15 16 1 0 8 9 1 0 16 17 1 0 3 2 1 0 17 18 1 0 4 3 2 0 32 33 1 0 12 11 1 0 2 1 1 0 6 7 1 0 8 6 1 0 9 10 1 0 3 37 1 0 8 11 1 0 6 5 1 0 37 36 2 0 31 32 1 0 20 29 1 0 29 27 1 0 27 25 1 0 25 22 1 0 22 21 1 0 21 20 1 0 25 26 1 0 27 28 1 0 29 30 1 0 32 12 2 0 23 24 1 0 36 35 1 0 20 19 1 0 18 19 1 0 12 13 1 0 33 34 1 0 22 23 1 0 7 44 1 0 8 45 1 6 6 43 1 6 9 46 1 0 9 47 1 0 4 42 1 0 36 73 1 0 35 72 1 0 38 74 1 0 1 39 1 0 1 40 1 0 1 41 1 0 10 48 1 0 31 68 1 0 13 49 1 0 14 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 20 57 1 1 25 62 1 6 26 63 1 0 27 64 1 1 28 65 1 0 29 66 1 6 30 67 1 0 23 59 1 0 23 60 1 0 22 58 1 1 24 61 1 0 34 69 1 0 34 70 1 0 34 71 1 0 M END PDB for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-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 2.575 2.875 1.311 0.00 0.00 C+0 HETATM 2 O UNK 0 1.195 2.733 1.632 0.00 0.00 O+0 HETATM 3 C UNK 0 0.697 1.454 1.635 0.00 0.00 C+0 HETATM 4 C UNK 0 1.418 0.286 1.382 0.00 0.00 C+0 HETATM 5 C UNK 0 0.777 -0.967 1.392 0.00 0.00 C+0 HETATM 6 C UNK 0 1.563 -2.238 1.112 0.00 0.00 C+0 HETATM 7 O UNK 0 1.330 -3.132 2.215 0.00 0.00 O+0 HETATM 8 C UNK 0 1.204 -2.897 -0.255 0.00 0.00 C+0 HETATM 9 C UNK 0 1.480 -4.411 -0.247 0.00 0.00 C+0 HETATM 10 O UNK 0 0.614 -5.116 0.636 0.00 0.00 O+0 HETATM 11 O UNK 0 2.035 -2.357 -1.306 0.00 0.00 O+0 HETATM 12 C UNK 0 1.608 -1.183 -1.860 0.00 0.00 C+0 HETATM 13 C UNK 0 0.329 -1.050 -2.404 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.082 0.175 -2.933 0.00 0.00 C+0 HETATM 15 C UNK 0 0.779 1.279 -2.934 0.00 0.00 C+0 HETATM 16 C UNK 0 0.301 2.623 -3.429 0.00 0.00 C+0 HETATM 17 C UNK 0 0.057 3.624 -2.293 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.079 3.211 -1.361 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.314 3.242 -2.076 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.356 2.587 -1.342 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.208 1.173 -1.452 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.227 0.457 -0.728 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.915 -1.037 -0.886 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.772 -1.373 -2.268 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.628 0.802 -1.259 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.638 0.201 -0.443 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.835 2.318 -1.253 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.086 2.627 -1.887 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.689 3.024 -1.970 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.879 4.445 -1.869 0.00 0.00 O+0 HETATM 31 C UNK 0 2.077 1.124 -2.435 0.00 0.00 C+0 HETATM 32 C UNK 0 2.501 -0.106 -1.927 0.00 0.00 C+0 HETATM 33 O UNK 0 3.779 -0.130 -1.426 0.00 0.00 O+0 HETATM 34 C UNK 0 4.566 -1.192 -1.966 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.599 -1.028 1.679 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.321 0.133 1.946 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.670 1.357 1.917 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.403 2.486 2.165 0.00 0.00 O+0 HETATM 39 H UNK 0 2.786 2.514 0.300 0.00 0.00 H+0 HETATM 40 H UNK 0 3.206 2.372 2.052 0.00 0.00 H+0 HETATM 41 H UNK 0 2.815 3.942 1.339 0.00 0.00 H+0 HETATM 42 H UNK 0 2.480 0.323 1.155 0.00 0.00 H+0 HETATM 43 H UNK 0 2.636 -2.011 1.127 0.00 0.00 H+0 HETATM 44 H UNK 0 1.322 -2.584 3.022 0.00 0.00 H+0 HETATM 45 H UNK 0 0.135 -2.775 -0.464 0.00 0.00 H+0 HETATM 46 H UNK 0 1.337 -4.822 -1.253 0.00 0.00 H+0 HETATM 47 H UNK 0 2.519 -4.621 0.031 0.00 0.00 H+0 HETATM 48 H UNK 0 0.747 -4.704 1.517 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.361 -1.889 -2.425 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.091 0.272 -3.329 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.609 2.504 -4.031 0.00 0.00 H+0 HETATM 52 H UNK 0 1.059 3.029 -4.111 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.187 4.594 -2.744 0.00 0.00 H+0 HETATM 54 H UNK 0 0.973 3.759 -1.705 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.896 2.217 -0.944 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.144 3.925 -0.531 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.307 2.903 -0.291 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.158 0.706 0.339 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.691 -1.670 -0.446 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.961 -1.276 -0.406 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.187 -0.685 -2.637 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.762 0.423 -2.280 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.484 0.560 -0.782 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.929 2.686 -0.223 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.075 3.598 -2.011 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.711 2.783 -3.040 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.060 4.837 -2.233 0.00 0.00 H+0 HETATM 68 H UNK 0 2.768 1.964 -2.436 0.00 0.00 H+0 HETATM 69 H UNK 0 4.522 -2.065 -1.308 0.00 0.00 H+0 HETATM 70 H UNK 0 4.275 -1.460 -2.988 0.00 0.00 H+0 HETATM 71 H UNK 0 5.605 -0.851 -1.994 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.112 -1.988 1.700 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.380 0.082 2.176 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.746 3.209 2.177 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 1 CONECT 3 2 4 37 CONECT 4 5 3 42 CONECT 5 35 4 6 CONECT 6 7 8 5 43 CONECT 7 6 44 CONECT 8 9 6 11 45 CONECT 9 8 10 46 47 CONECT 10 9 48 CONECT 11 12 8 CONECT 12 11 32 13 CONECT 13 14 12 49 CONECT 14 13 15 50 CONECT 15 14 31 16 CONECT 16 15 17 51 52 CONECT 17 16 18 53 54 CONECT 18 17 19 55 56 CONECT 19 20 18 CONECT 20 29 21 19 57 CONECT 21 22 20 CONECT 22 25 21 23 58 CONECT 23 24 22 59 60 CONECT 24 23 61 CONECT 25 27 22 26 62 CONECT 26 25 63 CONECT 27 29 25 28 64 CONECT 28 27 65 CONECT 29 20 27 30 66 CONECT 30 29 67 CONECT 31 15 32 68 CONECT 32 33 31 12 CONECT 33 32 34 CONECT 34 33 69 70 71 CONECT 35 5 36 72 CONECT 36 37 35 73 CONECT 37 38 3 36 CONECT 38 37 74 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 4 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 13 CONECT 50 14 CONECT 51 16 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 18 CONECT 57 20 CONECT 58 22 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 30 CONECT 68 31 CONECT 69 34 CONECT 70 34 CONECT 71 34 CONECT 72 35 CONECT 73 36 CONECT 74 38 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END 3D PDB for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)SMILES for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H] INCHI for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22+,23+,24-,25+,26+/m0/s1 Structure for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)3D Structure for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H36O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 540.5620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 540.22068 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22+,23+,24-,25+,26+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NFUHNVZGHNEYRG-BSPORCGRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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