Showing NP-Card for Crassirhizomoside D (NP0025688)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:44:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025688 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Crassirhizomoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Crassirhizomoside D is found in Dryopteris crassirhizoma (Aspidiaceae) and Epimedium sutchuenense. It was first documented in 2001 (Min, B.-S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025688 (Crassirhizomoside D)Mrv1652306192119443D 76 80 0 0 0 0 999 V2000 -1.1479 -3.7647 6.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -2.3976 6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -1.4167 7.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -2.3880 5.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -1.1376 5.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4262 -1.5111 4.8706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4208 -2.2299 5.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -0.3737 4.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.3584 3.3882 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9107 -0.5144 2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.0464 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -0.5224 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -1.7632 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -2.9306 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 -4.0878 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5443 -4.0797 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -5.1816 3.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -2.9410 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -1.7868 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0068 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.1835 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.6995 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 2.9022 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 3.5273 -3.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 2.9486 -3.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3398 3.4046 -5.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 4.8296 -5.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7939 5.1709 -6.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 5.3022 -4.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7356 6.7282 -4.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 4.7992 -2.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5696 5.0996 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 3.2933 -2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3335 2.6001 -3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.5751 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 3.0562 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 3.7745 -0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.8578 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.2753 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 1.7962 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 0.9484 4.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 1.7788 3.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.1556 4.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7055 0.5328 5.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -4.5008 7.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -4.0073 6.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -3.7858 7.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -0.6884 6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -2.2091 4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -2.4947 5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -1.5784 6.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -3.1448 6.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 1.1650 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -2.9441 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9736 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -5.9251 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 -2.9494 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.8988 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 1.1318 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.8635 -3.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 5.3244 -4.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 4.6787 -6.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 4.8075 -7.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 6.2497 -6.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 4.9219 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 6.9465 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 5.3520 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 4.3212 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 2.9908 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 2.5019 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 4.5109 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 3.2825 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.5965 4.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 1.9650 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -0.6997 4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.0498 6.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 23 35 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 5 1 0 0 0 0 23 22 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 5 43 1 0 0 0 0 43 41 1 0 0 0 0 41 9 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 43 44 1 0 0 0 0 21 20 1 0 0 0 0 38 39 1 0 0 0 0 39 11 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 39 40 2 0 0 0 0 5 4 1 0 0 0 0 36 37 1 0 0 0 0 23 24 1 0 0 0 0 31 29 1 0 0 0 0 31 33 1 0 0 0 0 13 14 2 0 0 0 0 25 33 1 0 0 0 0 14 15 1 0 0 0 0 25 26 1 0 0 0 0 15 16 2 0 0 0 0 26 27 1 0 0 0 0 16 18 1 0 0 0 0 27 29 1 0 0 0 0 18 19 2 0 0 0 0 19 13 1 0 0 0 0 12 13 1 0 0 0 0 25 24 1 0 0 0 0 16 17 1 0 0 0 0 11 10 1 0 0 0 0 4 2 1 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 41 42 1 0 0 0 0 29 30 1 0 0 0 0 27 28 1 0 0 0 0 33 34 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 6 0 0 0 44 76 1 0 0 0 0 9 53 1 6 0 0 0 5 48 1 1 0 0 0 6 49 1 6 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 41 73 1 1 0 0 0 34 70 1 0 0 0 0 30 66 1 0 0 0 0 29 65 1 6 0 0 0 25 60 1 6 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 27 61 1 1 0 0 0 33 69 1 1 0 0 0 31 67 1 1 0 0 0 32 68 1 0 0 0 0 35 71 1 0 0 0 0 22 59 1 0 0 0 0 37 72 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 17 56 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 M END 3D MOL for NP0025688 (Crassirhizomoside D)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -1.1479 -3.7647 6.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -2.3976 6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -1.4167 7.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -2.3880 5.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -1.1376 5.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4262 -1.5111 4.8706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4208 -2.2299 5.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -0.3737 4.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.3584 3.3882 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9107 -0.5144 2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.0464 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -0.5224 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -1.7632 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -2.9306 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 -4.0878 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5443 -4.0797 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -5.1816 3.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -2.9410 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -1.7868 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0068 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.1835 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.6995 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 2.9022 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 3.5273 -3.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 2.9486 -3.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3398 3.4046 -5.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 4.8296 -5.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7939 5.1709 -6.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 5.3022 -4.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7356 6.7282 -4.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 4.7992 -2.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5696 5.0996 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 3.2933 -2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3335 2.6001 -3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.5751 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 3.0562 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 3.7745 -0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.8578 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.2753 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 1.7962 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 0.9484 4.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 1.7788 3.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.1556 4.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7055 0.5328 5.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -4.5008 7.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -4.0073 6.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -3.7858 7.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -0.6884 6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -2.2091 4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -2.4947 5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -1.5784 6.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -3.1448 6.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 1.1650 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -2.9441 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9736 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -5.9251 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 -2.9494 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.8988 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 1.1318 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.8635 -3.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 5.3244 -4.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 4.6787 -6.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 4.8075 -7.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 6.2497 -6.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 4.9219 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 6.9465 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 5.3520 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 4.3212 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 2.9908 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 2.5019 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 4.5109 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 3.2825 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.5965 4.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 1.9650 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -0.6997 4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.0498 6.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 23 35 2 0 6 7 1 0 6 8 1 0 6 5 1 0 23 22 1 0 35 36 1 0 36 38 2 0 21 22 2 0 21 38 1 0 5 43 1 0 43 41 1 0 41 9 1 0 9 8 1 0 9 10 1 0 43 44 1 0 21 20 1 0 38 39 1 0 39 11 1 0 11 12 2 0 12 20 1 0 39 40 2 0 5 4 1 0 36 37 1 0 23 24 1 0 31 29 1 0 31 33 1 0 13 14 2 0 25 33 1 0 14 15 1 0 25 26 1 0 15 16 2 0 26 27 1 0 16 18 1 0 27 29 1 0 18 19 2 0 19 13 1 0 12 13 1 0 25 24 1 0 16 17 1 0 11 10 1 0 4 2 1 0 2 1 1 0 2 3 2 0 41 42 1 0 29 30 1 0 27 28 1 0 33 34 1 0 42 74 1 0 43 75 1 6 44 76 1 0 9 53 1 6 5 48 1 1 6 49 1 6 7 50 1 0 7 51 1 0 7 52 1 0 41 73 1 1 34 70 1 0 30 66 1 0 29 65 1 6 25 60 1 6 28 62 1 0 28 63 1 0 28 64 1 0 27 61 1 1 33 69 1 1 31 67 1 1 32 68 1 0 35 71 1 0 22 59 1 0 37 72 1 0 14 54 1 0 15 55 1 0 18 57 1 0 19 58 1 0 17 56 1 0 1 45 1 0 1 46 1 0 1 47 1 0 M END 3D SDF for NP0025688 (Crassirhizomoside D)Mrv1652306192119443D 76 80 0 0 0 0 999 V2000 -1.1479 -3.7647 6.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -2.3976 6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -1.4167 7.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -2.3880 5.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -1.1376 5.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4262 -1.5111 4.8706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4208 -2.2299 5.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -0.3737 4.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.3584 3.3882 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9107 -0.5144 2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.0464 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -0.5224 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -1.7632 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -2.9306 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 -4.0878 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5443 -4.0797 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -5.1816 3.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -2.9410 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -1.7868 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0068 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.1835 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.6995 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 2.9022 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 3.5273 -3.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 2.9486 -3.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3398 3.4046 -5.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 4.8296 -5.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7939 5.1709 -6.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 5.3022 -4.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7356 6.7282 -4.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 4.7992 -2.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5696 5.0996 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 3.2933 -2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3335 2.6001 -3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.5751 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 3.0562 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 3.7745 -0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.8578 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.2753 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 1.7962 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 0.9484 4.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 1.7788 3.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.1556 4.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7055 0.5328 5.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -4.5008 7.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -4.0073 6.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -3.7858 7.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -0.6884 6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -2.2091 4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -2.4947 5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -1.5784 6.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -3.1448 6.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 1.1650 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -2.9441 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9736 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -5.9251 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 -2.9494 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.8988 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 1.1318 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.8635 -3.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 5.3244 -4.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 4.6787 -6.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 4.8075 -7.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 6.2497 -6.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 4.9219 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 6.9465 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 5.3520 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 4.3212 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 2.9908 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 2.5019 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 4.5109 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 3.2825 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.5965 4.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 1.9650 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -0.6997 4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.0498 6.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 23 35 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 5 1 0 0 0 0 23 22 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 5 43 1 0 0 0 0 43 41 1 0 0 0 0 41 9 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 43 44 1 0 0 0 0 21 20 1 0 0 0 0 38 39 1 0 0 0 0 39 11 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 39 40 2 0 0 0 0 5 4 1 0 0 0 0 36 37 1 0 0 0 0 23 24 1 0 0 0 0 31 29 1 0 0 0 0 31 33 1 0 0 0 0 13 14 2 0 0 0 0 25 33 1 0 0 0 0 14 15 1 0 0 0 0 25 26 1 0 0 0 0 15 16 2 0 0 0 0 26 27 1 0 0 0 0 16 18 1 0 0 0 0 27 29 1 0 0 0 0 18 19 2 0 0 0 0 19 13 1 0 0 0 0 12 13 1 0 0 0 0 25 24 1 0 0 0 0 16 17 1 0 0 0 0 11 10 1 0 0 0 0 4 2 1 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 41 42 1 0 0 0 0 29 30 1 0 0 0 0 27 28 1 0 0 0 0 33 34 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 6 0 0 0 44 76 1 0 0 0 0 9 53 1 6 0 0 0 5 48 1 1 0 0 0 6 49 1 6 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 41 73 1 1 0 0 0 34 70 1 0 0 0 0 30 66 1 0 0 0 0 29 65 1 6 0 0 0 25 60 1 6 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 27 61 1 1 0 0 0 33 69 1 1 0 0 0 31 67 1 1 0 0 0 32 68 1 0 0 0 0 35 71 1 0 0 0 0 22 59 1 0 0 0 0 37 72 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 17 56 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 M END > <DATABASE_ID> NP0025688 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10-,11-,19-,21+,22-,23+,24-,25-,28-,29-/m0/s1 > <INCHI_KEY> BNUCXCGZTSEDGK-GAWJSHGISA-N > <FORMULA> C29H32O15 > <MOLECULAR_WEIGHT> 620.56 > <EXACT_MASS> 620.17412033 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 60.31550804783939 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl acetate > <ALOGPS_LOGP> 1.13 > <JCHEM_LOGP> 0.4256072760000008 > <ALOGPS_LOGS> -2.77 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.556788359066648 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.083350381291804 > <JCHEM_PKA_STRONGEST_BASIC> -3.6122003587144 > <JCHEM_POLAR_SURFACE_AREA> 231.12999999999997 > <JCHEM_REFRACTIVITY> 145.50310000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.05e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025688 (Crassirhizomoside D)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -1.1479 -3.7647 6.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -2.3976 6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -1.4167 7.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -2.3880 5.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -1.1376 5.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4262 -1.5111 4.8706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4208 -2.2299 5.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -0.3737 4.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.3584 3.3882 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9107 -0.5144 2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.0464 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -0.5224 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -1.7632 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -2.9306 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 -4.0878 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5443 -4.0797 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -5.1816 3.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -2.9410 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -1.7868 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.0068 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.1835 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.6995 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 2.9022 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 3.5273 -3.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 2.9486 -3.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3398 3.4046 -5.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 4.8296 -5.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7939 5.1709 -6.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 5.3022 -4.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7356 6.7282 -4.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 4.7992 -2.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5696 5.0996 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 3.2933 -2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3335 2.6001 -3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.5751 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 3.0562 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 3.7745 -0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.8578 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.2753 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 1.7962 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 0.9484 4.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 1.7788 3.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.1556 4.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7055 0.5328 5.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -4.5008 7.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -4.0073 6.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -3.7858 7.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -0.6884 6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -2.2091 4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -2.4947 5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -1.5784 6.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -3.1448 6.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 1.1650 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -2.9441 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -4.9736 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -5.9251 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 -2.9494 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.8988 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 1.1318 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.8635 -3.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 5.3244 -4.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 4.6787 -6.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 4.8075 -7.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 6.2497 -6.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 4.9219 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 6.9465 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 5.3520 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 4.3212 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 2.9908 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 2.5019 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 4.5109 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 3.2825 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.5965 4.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 1.9650 3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -0.6997 4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.0498 6.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 23 35 2 0 6 7 1 0 6 8 1 0 6 5 1 0 23 22 1 0 35 36 1 0 36 38 2 0 21 22 2 0 21 38 1 0 5 43 1 0 43 41 1 0 41 9 1 0 9 8 1 0 9 10 1 0 43 44 1 0 21 20 1 0 38 39 1 0 39 11 1 0 11 12 2 0 12 20 1 0 39 40 2 0 5 4 1 0 36 37 1 0 23 24 1 0 31 29 1 0 31 33 1 0 13 14 2 0 25 33 1 0 14 15 1 0 25 26 1 0 15 16 2 0 26 27 1 0 16 18 1 0 27 29 1 0 18 19 2 0 19 13 1 0 12 13 1 0 25 24 1 0 16 17 1 0 11 10 1 0 4 2 1 0 2 1 1 0 2 3 2 0 41 42 1 0 29 30 1 0 27 28 1 0 33 34 1 0 42 74 1 0 43 75 1 6 44 76 1 0 9 53 1 6 5 48 1 1 6 49 1 6 7 50 1 0 7 51 1 0 7 52 1 0 41 73 1 1 34 70 1 0 30 66 1 0 29 65 1 6 25 60 1 6 28 62 1 0 28 63 1 0 28 64 1 0 27 61 1 1 33 69 1 1 31 67 1 1 32 68 1 0 35 71 1 0 22 59 1 0 37 72 1 0 14 54 1 0 15 55 1 0 18 57 1 0 19 58 1 0 17 56 1 0 1 45 1 0 1 46 1 0 1 47 1 0 M END PDB for NP0025688 (Crassirhizomoside D)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 -1.148 -3.765 6.920 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.550 -2.398 6.803 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.920 -1.417 7.432 0.00 0.00 O+0 HETATM 4 O UNK 0 0.438 -2.388 5.875 0.00 0.00 O+0 HETATM 5 C UNK 0 1.143 -1.138 5.643 0.00 0.00 C+0 HETATM 6 C UNK 0 2.426 -1.511 4.871 0.00 0.00 C+0 HETATM 7 C UNK 0 3.421 -2.230 5.781 0.00 0.00 C+0 HETATM 8 O UNK 0 3.101 -0.374 4.326 0.00 0.00 O+0 HETATM 9 C UNK 0 2.285 0.358 3.388 0.00 0.00 C+0 HETATM 10 O UNK 0 1.911 -0.514 2.312 0.00 0.00 O+0 HETATM 11 C UNK 0 1.184 0.046 1.276 0.00 0.00 C+0 HETATM 12 C UNK 0 0.047 -0.522 0.825 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.499 -1.763 1.412 0.00 0.00 C+0 HETATM 14 C UNK 0 0.276 -2.931 1.505 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.244 -4.088 2.092 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.544 -4.080 2.583 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.086 -5.182 3.174 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.334 -2.941 2.487 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.816 -1.787 1.895 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.755 -0.007 -0.179 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.400 1.184 -0.758 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.276 1.700 -1.722 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.977 2.902 -2.364 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.733 3.527 -3.314 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.971 2.949 -3.717 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.340 3.405 -5.037 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.503 4.830 -5.120 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.794 5.171 -6.578 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.638 5.302 -4.200 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.736 6.728 -4.189 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.401 4.799 -2.772 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.570 5.100 -1.988 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.122 3.293 -2.749 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.333 2.600 -3.117 0.00 0.00 O+0 HETATM 35 C UNK 0 0.205 3.575 -2.037 0.00 0.00 C+0 HETATM 36 C UNK 0 1.075 3.056 -1.080 0.00 0.00 C+0 HETATM 37 O UNK 0 2.212 3.775 -0.827 0.00 0.00 O+0 HETATM 38 C UNK 0 0.770 1.858 -0.433 0.00 0.00 C+0 HETATM 39 C UNK 0 1.659 1.275 0.580 0.00 0.00 C+0 HETATM 40 O UNK 0 2.749 1.796 0.799 0.00 0.00 O+0 HETATM 41 C UNK 0 1.103 0.948 4.179 0.00 0.00 C+0 HETATM 42 O UNK 0 0.240 1.779 3.387 0.00 0.00 O+0 HETATM 43 C UNK 0 0.270 -0.156 4.837 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.706 0.533 5.649 0.00 0.00 O+0 HETATM 45 H UNK 0 -0.361 -4.501 7.103 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.695 -4.007 6.006 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.840 -3.786 7.766 0.00 0.00 H+0 HETATM 48 H UNK 0 1.407 -0.688 6.610 0.00 0.00 H+0 HETATM 49 H UNK 0 2.184 -2.209 4.059 0.00 0.00 H+0 HETATM 50 H UNK 0 4.325 -2.495 5.222 0.00 0.00 H+0 HETATM 51 H UNK 0 3.740 -1.578 6.602 0.00 0.00 H+0 HETATM 52 H UNK 0 2.995 -3.145 6.204 0.00 0.00 H+0 HETATM 53 H UNK 0 2.919 1.165 3.015 0.00 0.00 H+0 HETATM 54 H UNK 0 1.296 -2.944 1.125 0.00 0.00 H+0 HETATM 55 H UNK 0 0.380 -4.974 2.159 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.470 -5.925 3.069 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.351 -2.949 2.869 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.442 -0.899 1.833 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.175 1.132 -1.938 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.880 1.863 -3.835 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.561 5.324 -4.850 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.711 4.679 -6.920 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.985 4.808 -7.221 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.897 6.250 -6.727 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.601 4.922 -4.562 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.313 6.947 -3.430 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.571 5.352 -2.317 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.158 4.321 -2.076 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.893 2.991 -1.723 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.326 2.502 -4.091 0.00 0.00 H+0 HETATM 71 H UNK 0 0.454 4.511 -2.533 0.00 0.00 H+0 HETATM 72 H UNK 0 2.744 3.283 -0.161 0.00 0.00 H+0 HETATM 73 H UNK 0 1.505 1.597 4.970 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.522 1.965 3.976 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.314 -0.700 4.092 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.962 -0.050 6.396 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 43 4 48 CONECT 6 7 8 5 49 CONECT 7 6 50 51 52 CONECT 8 6 9 CONECT 9 41 8 10 53 CONECT 10 9 11 CONECT 11 39 12 10 CONECT 12 11 20 13 CONECT 13 14 19 12 CONECT 14 13 15 54 CONECT 15 14 16 55 CONECT 16 15 18 17 CONECT 17 16 56 CONECT 18 16 19 57 CONECT 19 18 13 58 CONECT 20 21 12 CONECT 21 22 38 20 CONECT 22 23 21 59 CONECT 23 35 22 24 CONECT 24 23 25 CONECT 25 33 26 24 60 CONECT 26 25 27 CONECT 27 26 29 28 61 CONECT 28 27 62 63 64 CONECT 29 31 27 30 65 CONECT 30 29 66 CONECT 31 32 29 33 67 CONECT 32 31 68 CONECT 33 31 25 34 69 CONECT 34 33 70 CONECT 35 23 36 71 CONECT 36 35 38 37 CONECT 37 36 72 CONECT 38 36 21 39 CONECT 39 38 11 40 CONECT 40 39 CONECT 41 43 9 42 73 CONECT 42 41 74 CONECT 43 5 41 44 75 CONECT 44 43 76 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 5 CONECT 49 6 CONECT 50 7 CONECT 51 7 CONECT 52 7 CONECT 53 9 CONECT 54 14 CONECT 55 15 CONECT 56 17 CONECT 57 18 CONECT 58 19 CONECT 59 22 CONECT 60 25 CONECT 61 27 CONECT 62 28 CONECT 63 28 CONECT 64 28 CONECT 65 29 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 33 CONECT 70 34 CONECT 71 35 CONECT 72 37 CONECT 73 41 CONECT 74 42 CONECT 75 43 CONECT 76 44 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0025688 (Crassirhizomoside D)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1 INCHI for NP0025688 (Crassirhizomoside D)InChI=1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10-,11-,19-,21+,22-,23+,24-,25-,28-,29-/m0/s1 3D Structure for NP0025688 (Crassirhizomoside D) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H32O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 620.5600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 620.17412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5S,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5S,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10-,11-,19-,21+,22-,23+,24-,25-,28-,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BNUCXCGZTSEDGK-GAWJSHGISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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