Showing NP-Card for Cucumerin B (NP0026577)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:25:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:52:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0026577 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cucumerin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cucumerin B is found in Cucumis sativus and Cucumis sativus. It was first documented in 2003 (McNally, D. J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0026577 (Cucumerin B)Mrv1652306192120253D 68 72 0 0 0 0 999 V2000 -2.2120 -3.1691 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -2.6397 -2.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3245 -3.6999 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -5.0656 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -5.9930 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -5.5644 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -6.5035 -2.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -4.2201 -2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -3.2946 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -1.6003 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -0.2346 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 0.0907 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 0.7642 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.2383 -0.9847 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6363 2.5039 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 3.8564 -2.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3845 3.9695 -3.9380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9267 3.0474 -4.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 4.2272 -2.9407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0441 5.6043 -3.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 4.0015 -1.6765 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1382 4.2713 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 2.5776 -1.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3428 2.5356 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 0.3536 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.3193 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -0.9910 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -1.4094 2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -0.5885 3.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -2.8347 2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.6699 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -5.1140 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -6.0112 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -7.3866 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -7.8673 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -9.2170 2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 -6.9950 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -5.6177 2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -3.2893 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.9616 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -3.8309 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -2.3413 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.7302 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -2.1459 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -5.4341 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -7.0473 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -6.0617 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -3.8725 -3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -2.2433 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 1.0564 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 2.8512 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 4.5305 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 4.9811 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 3.7100 -3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 3.1829 -5.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 3.6256 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 5.7851 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 4.7313 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 3.9169 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 1.8747 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 2.0856 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.9027 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -3.1473 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -5.6447 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -8.0774 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -9.4075 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -7.3637 3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -4.9427 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 2 0 0 0 0 11 13 2 0 0 0 0 25 26 1 0 0 0 0 4 5 2 0 0 0 0 31 32 1 0 0 0 0 2 3 1 0 0 0 0 32 33 2 0 0 0 0 5 6 1 0 0 0 0 33 34 1 0 0 0 0 11 10 1 0 0 0 0 34 35 2 0 0 0 0 13 25 1 0 0 0 0 35 37 1 0 0 0 0 25 27 2 0 0 0 0 37 38 2 0 0 0 0 38 32 1 0 0 0 0 40 10 2 0 0 0 0 11 12 1 0 0 0 0 40 27 1 0 0 0 0 35 36 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 6 8 2 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 9 3 2 0 0 0 0 40 39 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 39 1 0 0 0 0 14 23 1 0 0 0 0 23 21 1 0 0 0 0 21 19 1 0 0 0 0 19 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 6 7 1 0 0 0 0 17 18 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 2 44 1 6 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 7 47 1 0 0 0 0 30 63 1 0 0 0 0 26 62 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 12 50 1 0 0 0 0 36 66 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 14 51 1 1 0 0 0 19 56 1 6 0 0 0 20 57 1 0 0 0 0 21 58 1 1 0 0 0 22 59 1 0 0 0 0 23 60 1 6 0 0 0 24 61 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 16 52 1 1 0 0 0 18 55 1 0 0 0 0 M END 3D MOL for NP0026577 (Cucumerin B)RDKit 3D 68 72 0 0 0 0 0 0 0 0999 V2000 -2.2120 -3.1691 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -2.6397 -2.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3245 -3.6999 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -5.0656 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -5.9930 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -5.5644 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -6.5035 -2.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -4.2201 -2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -3.2946 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -1.6003 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -0.2346 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 0.0907 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 0.7642 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.2383 -0.9847 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6363 2.5039 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 3.8564 -2.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3845 3.9695 -3.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 3.0474 -4.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 4.2272 -2.9407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0441 5.6043 -3.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 4.0015 -1.6765 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1382 4.2713 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 2.5776 -1.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3428 2.5356 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 0.3536 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.3193 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -0.9910 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -1.4094 2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -0.5885 3.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -2.8347 2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.6699 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -5.1140 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -6.0112 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -7.3866 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -7.8673 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -9.2170 2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 -6.9950 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -5.6177 2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -3.2893 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.9616 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -3.8309 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -2.3413 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.7302 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -2.1459 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -5.4341 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -7.0473 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -6.0617 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -3.8725 -3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -2.2433 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 1.0564 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 2.8512 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 4.5305 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 4.9811 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 3.7100 -3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 3.1829 -5.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 3.6256 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 5.7851 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 4.7313 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 3.9169 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 1.8747 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 2.0856 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.9027 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -3.1473 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -5.6447 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -8.0774 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -9.4075 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -7.3637 3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -4.9427 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 2 0 11 13 2 0 25 26 1 0 4 5 2 0 31 32 1 0 2 3 1 0 32 33 2 0 5 6 1 0 33 34 1 0 11 10 1 0 34 35 2 0 13 25 1 0 35 37 1 0 25 27 2 0 37 38 2 0 38 32 1 0 40 10 2 0 11 12 1 0 40 27 1 0 35 36 1 0 2 10 1 0 2 1 1 0 6 8 2 0 3 4 1 0 8 9 1 0 9 3 2 0 40 39 1 0 27 28 1 0 28 30 1 0 30 31 2 0 31 39 1 0 14 23 1 0 23 21 1 0 21 19 1 0 19 16 1 0 16 15 1 0 15 14 1 0 19 20 1 0 21 22 1 0 23 24 1 0 6 7 1 0 17 18 1 0 16 17 1 0 14 13 1 0 2 44 1 6 4 45 1 0 5 46 1 0 8 48 1 0 9 49 1 0 7 47 1 0 30 63 1 0 26 62 1 0 33 64 1 0 34 65 1 0 37 67 1 0 38 68 1 0 12 50 1 0 36 66 1 0 1 41 1 0 1 42 1 0 1 43 1 0 14 51 1 1 19 56 1 6 20 57 1 0 21 58 1 1 22 59 1 0 23 60 1 6 24 61 1 0 17 53 1 0 17 54 1 0 16 52 1 1 18 55 1 0 M END 3D SDF for NP0026577 (Cucumerin B)Mrv1652306192120253D 68 72 0 0 0 0 999 V2000 -2.2120 -3.1691 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -2.6397 -2.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3245 -3.6999 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -5.0656 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -5.9930 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -5.5644 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -6.5035 -2.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -4.2201 -2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -3.2946 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -1.6003 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -0.2346 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 0.0907 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 0.7642 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.2383 -0.9847 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6363 2.5039 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 3.8564 -2.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3845 3.9695 -3.9380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9267 3.0474 -4.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 4.2272 -2.9407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0441 5.6043 -3.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 4.0015 -1.6765 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1382 4.2713 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 2.5776 -1.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3428 2.5356 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 0.3536 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.3193 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -0.9910 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -1.4094 2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -0.5885 3.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -2.8347 2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.6699 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -5.1140 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -6.0112 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -7.3866 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -7.8673 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -9.2170 2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 -6.9950 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -5.6177 2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -3.2893 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.9616 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -3.8309 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -2.3413 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.7302 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -2.1459 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -5.4341 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -7.0473 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -6.0617 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -3.8725 -3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -2.2433 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 1.0564 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 2.8512 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 4.5305 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 4.9811 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 3.7100 -3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 3.1829 -5.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 3.6256 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 5.7851 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 4.7313 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 3.9169 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 1.8747 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 2.0856 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.9027 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -3.1473 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -5.6447 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -8.0774 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -9.4075 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -7.3637 3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -4.9427 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 2 0 0 0 0 11 13 2 0 0 0 0 25 26 1 0 0 0 0 4 5 2 0 0 0 0 31 32 1 0 0 0 0 2 3 1 0 0 0 0 32 33 2 0 0 0 0 5 6 1 0 0 0 0 33 34 1 0 0 0 0 11 10 1 0 0 0 0 34 35 2 0 0 0 0 13 25 1 0 0 0 0 35 37 1 0 0 0 0 25 27 2 0 0 0 0 37 38 2 0 0 0 0 38 32 1 0 0 0 0 40 10 2 0 0 0 0 11 12 1 0 0 0 0 40 27 1 0 0 0 0 35 36 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 6 8 2 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 9 3 2 0 0 0 0 40 39 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 39 1 0 0 0 0 14 23 1 0 0 0 0 23 21 1 0 0 0 0 21 19 1 0 0 0 0 19 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 6 7 1 0 0 0 0 17 18 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 2 44 1 6 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 7 47 1 0 0 0 0 30 63 1 0 0 0 0 26 62 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 12 50 1 0 0 0 0 36 66 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 14 51 1 1 0 0 0 19 56 1 6 0 0 0 20 57 1 0 0 0 0 21 58 1 1 0 0 0 22 59 1 0 0 0 0 23 60 1 6 0 0 0 24 61 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 16 52 1 1 0 0 0 18 55 1 0 0 0 0 M END > <DATABASE_ID> NP0026577 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[H])C(=C(O[H])C(=C2O1)[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12-,19-,23-,26+,27-,29+/m1/s1 > <INCHI_KEY> AEQPLRPDNSGKQU-IBUOUAFVSA-N > <FORMULA> C29H28O11 > <MOLECULAR_WEIGHT> 552.532 > <EXACT_MASS> 552.163161722 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 56.43109771463992 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one > <ALOGPS_LOGP> 2.05 > <JCHEM_LOGP> 2.024616030333333 > <ALOGPS_LOGS> -3.22 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.922114496262701 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.473163123883219 > <JCHEM_PKA_STRONGEST_BASIC> -2.979192627838583 > <JCHEM_POLAR_SURFACE_AREA> 197.36999999999998 > <JCHEM_REFRACTIVITY> 142.29889999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.34e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0026577 (Cucumerin B)RDKit 3D 68 72 0 0 0 0 0 0 0 0999 V2000 -2.2120 -3.1691 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -2.6397 -2.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3245 -3.6999 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -5.0656 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -5.9930 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -5.5644 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -6.5035 -2.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -4.2201 -2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -3.2946 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -1.6003 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -0.2346 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 0.0907 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 0.7642 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.2383 -0.9847 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6363 2.5039 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 3.8564 -2.6676 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3845 3.9695 -3.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 3.0474 -4.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 4.2272 -2.9407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0441 5.6043 -3.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 4.0015 -1.6765 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1382 4.2713 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 2.5776 -1.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3428 2.5356 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 0.3536 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.3193 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -0.9910 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -1.4094 2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -0.5885 3.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -2.8347 2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.6699 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -5.1140 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -6.0112 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -7.3866 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -7.8673 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -9.2170 2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 -6.9950 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -5.6177 2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -3.2893 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.9616 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -3.8309 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -2.3413 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.7302 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -2.1459 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -5.4341 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -7.0473 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -6.0617 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -3.8725 -3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -2.2433 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 1.0564 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 2.8512 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 4.5305 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 4.9811 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 3.7100 -3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 3.1829 -5.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 3.6256 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 5.7851 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 4.7313 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 3.9169 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 1.8747 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 2.0856 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.9027 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -3.1473 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -5.6447 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -8.0774 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -9.4075 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -7.3637 3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -4.9427 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 2 0 11 13 2 0 25 26 1 0 4 5 2 0 31 32 1 0 2 3 1 0 32 33 2 0 5 6 1 0 33 34 1 0 11 10 1 0 34 35 2 0 13 25 1 0 35 37 1 0 25 27 2 0 37 38 2 0 38 32 1 0 40 10 2 0 11 12 1 0 40 27 1 0 35 36 1 0 2 10 1 0 2 1 1 0 6 8 2 0 3 4 1 0 8 9 1 0 9 3 2 0 40 39 1 0 27 28 1 0 28 30 1 0 30 31 2 0 31 39 1 0 14 23 1 0 23 21 1 0 21 19 1 0 19 16 1 0 16 15 1 0 15 14 1 0 19 20 1 0 21 22 1 0 23 24 1 0 6 7 1 0 17 18 1 0 16 17 1 0 14 13 1 0 2 44 1 6 4 45 1 0 5 46 1 0 8 48 1 0 9 49 1 0 7 47 1 0 30 63 1 0 26 62 1 0 33 64 1 0 34 65 1 0 37 67 1 0 38 68 1 0 12 50 1 0 36 66 1 0 1 41 1 0 1 42 1 0 1 43 1 0 14 51 1 1 19 56 1 6 20 57 1 0 21 58 1 1 22 59 1 0 23 60 1 6 24 61 1 0 17 53 1 0 17 54 1 0 16 52 1 1 18 55 1 0 M END PDB for NP0026577 (Cucumerin B)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.212 -3.169 -2.249 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.773 -2.640 -2.362 0.00 0.00 C+0 HETATM 3 C UNK 0 0.325 -3.700 -2.470 0.00 0.00 C+0 HETATM 4 C UNK 0 0.098 -5.066 -2.240 0.00 0.00 C+0 HETATM 5 C UNK 0 1.136 -5.993 -2.364 0.00 0.00 C+0 HETATM 6 C UNK 0 2.408 -5.564 -2.718 0.00 0.00 C+0 HETATM 7 O UNK 0 3.391 -6.503 -2.820 0.00 0.00 O+0 HETATM 8 C UNK 0 2.662 -4.220 -2.957 0.00 0.00 C+0 HETATM 9 C UNK 0 1.623 -3.295 -2.836 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.501 -1.600 -1.266 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.354 -0.235 -1.602 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.454 0.091 -2.931 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.107 0.764 -0.636 0.00 0.00 C+0 HETATM 14 C UNK 0 0.092 2.238 -0.985 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.636 2.504 -2.194 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.530 3.856 -2.668 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.385 3.970 -3.938 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.927 3.047 -4.929 0.00 0.00 O+0 HETATM 19 C UNK 0 0.932 4.227 -2.941 0.00 0.00 C+0 HETATM 20 O UNK 0 1.044 5.604 -3.319 0.00 0.00 O+0 HETATM 21 C UNK 0 1.755 4.002 -1.677 0.00 0.00 C+0 HETATM 22 O UNK 0 3.138 4.271 -1.961 0.00 0.00 O+0 HETATM 23 C UNK 0 1.595 2.578 -1.139 0.00 0.00 C+0 HETATM 24 O UNK 0 2.343 2.536 0.090 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.002 0.354 0.701 0.00 0.00 C+0 HETATM 26 O UNK 0 0.306 1.319 1.633 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.163 -0.991 1.063 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.073 -1.409 2.470 0.00 0.00 C+0 HETATM 29 O UNK 0 0.130 -0.589 3.360 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.239 -2.835 2.766 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.467 -3.670 1.746 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.618 -5.114 1.970 0.00 0.00 C+0 HETATM 33 C UNK 0 0.255 -6.011 1.340 0.00 0.00 C+0 HETATM 34 C UNK 0 0.120 -7.387 1.537 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.888 -7.867 2.364 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.985 -9.217 2.527 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.767 -6.995 2.998 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.630 -5.618 2.801 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.554 -3.289 0.421 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.407 -1.962 0.092 0.00 0.00 C+0 HETATM 41 H UNK 0 -2.451 -3.831 -3.089 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.931 -2.341 -2.267 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.387 -3.730 -1.325 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.750 -2.146 -3.343 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.883 -5.434 -1.952 0.00 0.00 H+0 HETATM 46 H UNK 0 0.949 -7.047 -2.181 0.00 0.00 H+0 HETATM 47 H UNK 0 4.210 -6.062 -3.099 0.00 0.00 H+0 HETATM 48 H UNK 0 3.651 -3.873 -3.239 0.00 0.00 H+0 HETATM 49 H UNK 0 1.826 -2.243 -3.035 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.616 1.056 -3.011 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.362 2.851 -0.195 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.959 4.531 -1.915 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.352 4.981 -4.354 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.424 3.710 -3.712 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.480 3.183 -5.717 0.00 0.00 H+0 HETATM 56 H UNK 0 1.349 3.626 -3.757 0.00 0.00 H+0 HETATM 57 H UNK 0 2.007 5.785 -3.315 0.00 0.00 H+0 HETATM 58 H UNK 0 1.470 4.731 -0.907 0.00 0.00 H+0 HETATM 59 H UNK 0 3.624 3.917 -1.188 0.00 0.00 H+0 HETATM 60 H UNK 0 2.080 1.875 -1.827 0.00 0.00 H+0 HETATM 61 H UNK 0 1.797 2.086 0.767 0.00 0.00 H+0 HETATM 62 H UNK 0 0.280 0.903 2.529 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.154 -3.147 3.799 0.00 0.00 H+0 HETATM 64 H UNK 0 1.050 -5.645 0.693 0.00 0.00 H+0 HETATM 65 H UNK 0 0.799 -8.077 1.046 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.730 -9.408 3.120 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.559 -7.364 3.642 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.328 -4.943 3.291 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 10 1 44 CONECT 3 2 4 9 CONECT 4 5 3 45 CONECT 5 4 6 46 CONECT 6 5 8 7 CONECT 7 6 47 CONECT 8 6 9 48 CONECT 9 8 3 49 CONECT 10 11 40 2 CONECT 11 13 10 12 CONECT 12 11 50 CONECT 13 11 25 14 CONECT 14 23 15 13 51 CONECT 15 16 14 CONECT 16 19 15 17 52 CONECT 17 18 16 53 54 CONECT 18 17 55 CONECT 19 21 16 20 56 CONECT 20 19 57 CONECT 21 23 19 22 58 CONECT 22 21 59 CONECT 23 14 21 24 60 CONECT 24 23 61 CONECT 25 26 13 27 CONECT 26 25 62 CONECT 27 25 40 28 CONECT 28 29 27 30 CONECT 29 28 CONECT 30 28 31 63 CONECT 31 32 30 39 CONECT 32 31 33 38 CONECT 33 32 34 64 CONECT 34 33 35 65 CONECT 35 34 37 36 CONECT 36 35 66 CONECT 37 35 38 67 CONECT 38 37 32 68 CONECT 39 40 31 CONECT 40 10 27 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 4 CONECT 46 5 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 12 CONECT 51 14 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 23 CONECT 61 24 CONECT 62 26 CONECT 63 30 CONECT 64 33 CONECT 65 34 CONECT 66 36 CONECT 67 37 CONECT 68 38 MASTER 0 0 0 0 0 0 0 0 68 0 144 0 END SMILES for NP0026577 (Cucumerin B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[H])C(=C(O[H])C(=C2O1)[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0026577 (Cucumerin B)InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12-,19-,23-,26+,27-,29+/m1/s1 3D Structure for NP0026577 (Cucumerin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H28O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 552.5320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 552.16316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[H])C(=C(O[H])C(=C2O1)[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12-,19-,23-,26+,27-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AEQPLRPDNSGKQU-IBUOUAFVSA-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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