Showing NP-Card for Citrifolinoside A (NP0025766)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:48:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025766 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Citrifolinoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Citrifolinoside A is found in Morinda citrifolia, Morinda coreia and Morinda elliptica. It was first documented in 2001 (Sang, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025766 (Citrifolinoside A)Mrv1652306192119483D 68 73 0 0 0 0 999 V2000 -5.6048 -1.6242 5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -1.1383 4.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.1065 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -1.4552 3.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.5882 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -0.3515 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 0.1474 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 0.1046 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5083 1.1113 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 0.7041 -1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5187 -0.2749 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -0.6721 -3.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1845 -1.6711 -3.4796 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0254 -1.0785 -3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.5219 -4.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1117 0.1093 -5.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 1.6076 -4.1825 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7757 2.7603 -4.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 1.9715 -2.7084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2799 2.9489 -2.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.4536 1.7545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1157 -0.2637 2.9306 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2247 -1.4330 3.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0935 -1.1061 4.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.2192 2.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8776 0.0654 1.8835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2507 -0.1880 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 0.9480 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 1.0516 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.9417 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 3.2795 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 4.0499 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 4.9035 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 5.6376 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 5.5215 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 6.2388 -3.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 4.6976 -2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 3.9692 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 1.1331 2.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6129 1.8780 3.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 -2.6573 5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -0.9792 6.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -1.6042 6.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 -0.4969 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -0.8972 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 0.2985 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -1.2012 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -2.0574 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.5169 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -0.5075 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.9478 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 0.9406 -6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.2791 -4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 3.4966 -4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 2.4479 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 3.0963 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 1.5368 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 0.4234 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -2.4171 3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.0426 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 3.8817 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 4.9946 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 6.2895 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 5.9851 -4.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 4.6019 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 3.3195 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 0.7145 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 1.2872 4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 39 1 0 0 0 0 39 26 1 0 0 0 0 13 14 1 0 0 0 0 10 19 1 0 0 0 0 19 17 1 0 0 0 0 22 5 1 0 0 0 0 21 8 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 21 22 1 0 0 0 0 32 33 2 0 0 0 0 17 15 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 33 34 1 0 0 0 0 15 12 1 0 0 0 0 34 35 2 0 0 0 0 12 11 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 5 3 1 0 0 0 0 37 38 2 0 0 0 0 3 2 1 0 0 0 0 38 32 1 0 0 0 0 3 4 2 0 0 0 0 26 27 1 6 0 0 0 2 1 1 0 0 0 0 28 29 2 0 0 0 0 15 16 1 0 0 0 0 39 40 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 10 46 1 6 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 17 53 1 6 0 0 0 18 54 1 0 0 0 0 19 55 1 1 0 0 0 20 56 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 12 47 1 6 0 0 0 14 50 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 1 0 0 0 8 45 1 6 0 0 0 6 44 1 0 0 0 0 21 57 1 1 0 0 0 22 58 1 1 0 0 0 25 60 1 1 0 0 0 23 59 1 1 0 0 0 31 61 1 0 0 0 0 36 64 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 40 68 1 0 0 0 0 M END 3D MOL for NP0025766 (Citrifolinoside A)RDKit 3D 68 73 0 0 0 0 0 0 0 0999 V2000 -5.6048 -1.6242 5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -1.1383 4.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.1065 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -1.4552 3.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.5882 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -0.3515 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 0.1474 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 0.1046 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5083 1.1113 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 0.7041 -1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5187 -0.2749 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -0.6721 -3.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1845 -1.6711 -3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -1.0785 -3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.5219 -4.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1117 0.1093 -5.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 1.6076 -4.1825 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7757 2.7603 -4.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 1.9715 -2.7084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2799 2.9489 -2.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.4536 1.7545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1157 -0.2637 2.9306 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2247 -1.4330 3.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0935 -1.1061 4.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.2192 2.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8776 0.0654 1.8835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2507 -0.1880 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 0.9480 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 1.0516 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.9417 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 3.2795 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 4.0499 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 4.9035 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 5.6376 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 5.5215 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 6.2388 -3.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 4.6976 -2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 3.9692 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 1.1331 2.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6129 1.8780 3.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 -2.6573 5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -0.9792 6.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -1.6042 6.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 -0.4969 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -0.8972 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 0.2985 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -1.2012 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -2.0574 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.5169 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -0.5075 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.9478 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 0.9406 -6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.2791 -4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 3.4966 -4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 2.4479 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 3.0963 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 1.5368 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 0.4234 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -2.4171 3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.0426 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 3.8817 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 4.9946 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 6.2895 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 5.9851 -4.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 4.6019 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 3.3195 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 0.7145 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 1.2872 4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 19 20 1 0 27 28 1 0 28 30 1 0 30 39 1 0 39 26 1 0 13 14 1 0 10 19 1 0 19 17 1 0 22 5 1 0 21 8 1 0 8 7 1 0 7 6 1 0 6 5 2 0 21 22 1 0 32 33 2 0 17 15 1 0 22 23 1 0 25 26 1 0 26 21 1 0 23 25 1 0 23 24 1 0 25 24 1 0 33 34 1 0 15 12 1 0 34 35 2 0 12 11 1 0 30 31 2 0 31 32 1 0 35 37 1 0 35 36 1 0 8 9 1 0 11 10 1 0 5 3 1 0 37 38 2 0 3 2 1 0 38 32 1 0 3 4 2 0 26 27 1 6 2 1 1 0 28 29 2 0 15 16 1 0 39 40 1 0 12 13 1 0 10 9 1 0 10 46 1 6 15 51 1 1 16 52 1 0 17 53 1 6 18 54 1 0 19 55 1 1 20 56 1 0 13 48 1 0 13 49 1 0 12 47 1 6 14 50 1 0 33 62 1 0 34 63 1 0 37 65 1 0 38 66 1 0 39 67 1 1 8 45 1 6 6 44 1 0 21 57 1 1 22 58 1 1 25 60 1 1 23 59 1 1 31 61 1 0 36 64 1 0 1 41 1 0 1 42 1 0 1 43 1 0 40 68 1 0 M END 3D SDF for NP0025766 (Citrifolinoside A)Mrv1652306192119483D 68 73 0 0 0 0 999 V2000 -5.6048 -1.6242 5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -1.1383 4.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.1065 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -1.4552 3.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.5882 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -0.3515 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 0.1474 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 0.1046 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5083 1.1113 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 0.7041 -1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5187 -0.2749 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -0.6721 -3.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1845 -1.6711 -3.4796 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0254 -1.0785 -3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.5219 -4.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1117 0.1093 -5.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 1.6076 -4.1825 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7757 2.7603 -4.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 1.9715 -2.7084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2799 2.9489 -2.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.4536 1.7545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1157 -0.2637 2.9306 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2247 -1.4330 3.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0935 -1.1061 4.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.2192 2.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8776 0.0654 1.8835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2507 -0.1880 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 0.9480 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 1.0516 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.9417 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 3.2795 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 4.0499 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 4.9035 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 5.6376 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 5.5215 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 6.2388 -3.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 4.6976 -2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 3.9692 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 1.1331 2.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6129 1.8780 3.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 -2.6573 5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -0.9792 6.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -1.6042 6.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 -0.4969 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -0.8972 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 0.2985 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -1.2012 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -2.0574 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.5169 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -0.5075 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.9478 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 0.9406 -6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.2791 -4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 3.4966 -4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 2.4479 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 3.0963 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 1.5368 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 0.4234 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -2.4171 3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.0426 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 3.8817 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 4.9946 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 6.2895 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 5.9851 -4.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 4.6019 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 3.3195 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 0.7145 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 1.2872 4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 39 1 0 0 0 0 39 26 1 0 0 0 0 13 14 1 0 0 0 0 10 19 1 0 0 0 0 19 17 1 0 0 0 0 22 5 1 0 0 0 0 21 8 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 21 22 1 0 0 0 0 32 33 2 0 0 0 0 17 15 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 33 34 1 0 0 0 0 15 12 1 0 0 0 0 34 35 2 0 0 0 0 12 11 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 5 3 1 0 0 0 0 37 38 2 0 0 0 0 3 2 1 0 0 0 0 38 32 1 0 0 0 0 3 4 2 0 0 0 0 26 27 1 6 0 0 0 2 1 1 0 0 0 0 28 29 2 0 0 0 0 15 16 1 0 0 0 0 39 40 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 10 46 1 6 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 17 53 1 6 0 0 0 18 54 1 0 0 0 0 19 55 1 1 0 0 0 20 56 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 12 47 1 6 0 0 0 14 50 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 1 0 0 0 8 45 1 6 0 0 0 6 44 1 0 0 0 0 21 57 1 1 0 0 0 22 58 1 1 0 0 0 25 60 1 1 0 0 0 23 59 1 1 0 0 0 31 61 1 0 0 0 0 36 64 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 40 68 1 0 0 0 0 M END > <DATABASE_ID> NP0025766 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C2/C(=O)O[C@@]3([C@@]4([H])O[C@@]4([H])[C@]4([H])C(=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]34[H])C(=O)OC([H])([H])[H])[C@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-18(31)17(30)16(29)13(7-27)37-25)15-14(12)19-21(38-19)26(15)20(32)11(23(34)40-26)6-9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/b11-6-/t13-,14-,15-,16-,17+,18-,19+,20-,21+,24+,25+,26-/m1/s1 > <INCHI_KEY> PPNNIWJAKIMLID-RYURNFCCSA-N > <FORMULA> C26H28O14 > <MOLECULAR_WEIGHT> 564.496 > <EXACT_MASS> 564.147905582 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 52.924320372976275 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (1'S,2R,2'S,3R,4Z,4'S,6'S,7'S)-3-hydroxy-4-[(4-hydroxyphenyl)methylidene]-5-oxo-7'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3',8'-dioxaspiro[oxolane-2,5'-tricyclo[4.4.0.0^{2,4}]decan]-9'-ene-10'-carboxylate > <ALOGPS_LOGP> 0.35 > <JCHEM_LOGP> -1.194073482 > <ALOGPS_LOGS> -2.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.143412519435877 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.338344255917058 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810847601929886 > <JCHEM_POLAR_SURFACE_AREA> 214.2 > <JCHEM_REFRACTIVITY> 127.04909999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.53e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (1'S,2R,2'S,3R,4Z,4'S,6'S,7'S)-3-hydroxy-4-[(4-hydroxyphenyl)methylidene]-5-oxo-7'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3',8'-dioxaspiro[oxolane-2,5'-tricyclo[4.4.0.0^{2,4}]decan]-9'-ene-10'-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025766 (Citrifolinoside A)RDKit 3D 68 73 0 0 0 0 0 0 0 0999 V2000 -5.6048 -1.6242 5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -1.1383 4.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.1065 3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -1.4552 3.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.5882 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -0.3515 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 0.1474 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 0.1046 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5083 1.1113 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 0.7041 -1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5187 -0.2749 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -0.6721 -3.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1845 -1.6711 -3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -1.0785 -3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.5219 -4.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1117 0.1093 -5.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 1.6076 -4.1825 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7757 2.7603 -4.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 1.9715 -2.7084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2799 2.9489 -2.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.4536 1.7545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1157 -0.2637 2.9306 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2247 -1.4330 3.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0935 -1.1061 4.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.2192 2.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8776 0.0654 1.8835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2507 -0.1880 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 0.9480 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 1.0516 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.9417 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 3.2795 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 4.0499 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 4.9035 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 5.6376 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 5.5215 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 6.2388 -3.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 4.6976 -2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 3.9692 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 1.1331 2.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6129 1.8780 3.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 -2.6573 5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -0.9792 6.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -1.6042 6.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 -0.4969 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -0.8972 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 0.2985 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -1.2012 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -2.0574 -4.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.5169 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -0.5075 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.9478 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 0.9406 -6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.2791 -4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 3.4966 -4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 2.4479 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 3.0963 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 1.5368 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 0.4234 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -2.4171 3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.0426 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 3.8817 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 4.9946 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 6.2895 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 5.9851 -4.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 4.6019 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 3.3195 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 0.7145 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 1.2872 4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 19 20 1 0 27 28 1 0 28 30 1 0 30 39 1 0 39 26 1 0 13 14 1 0 10 19 1 0 19 17 1 0 22 5 1 0 21 8 1 0 8 7 1 0 7 6 1 0 6 5 2 0 21 22 1 0 32 33 2 0 17 15 1 0 22 23 1 0 25 26 1 0 26 21 1 0 23 25 1 0 23 24 1 0 25 24 1 0 33 34 1 0 15 12 1 0 34 35 2 0 12 11 1 0 30 31 2 0 31 32 1 0 35 37 1 0 35 36 1 0 8 9 1 0 11 10 1 0 5 3 1 0 37 38 2 0 3 2 1 0 38 32 1 0 3 4 2 0 26 27 1 6 2 1 1 0 28 29 2 0 15 16 1 0 39 40 1 0 12 13 1 0 10 9 1 0 10 46 1 6 15 51 1 1 16 52 1 0 17 53 1 6 18 54 1 0 19 55 1 1 20 56 1 0 13 48 1 0 13 49 1 0 12 47 1 6 14 50 1 0 33 62 1 0 34 63 1 0 37 65 1 0 38 66 1 0 39 67 1 1 8 45 1 6 6 44 1 0 21 57 1 1 22 58 1 1 25 60 1 1 23 59 1 1 31 61 1 0 36 64 1 0 1 41 1 0 1 42 1 0 1 43 1 0 40 68 1 0 M END PDB for NP0025766 (Citrifolinoside A)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 -5.605 -1.624 5.956 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.806 -1.138 4.876 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.450 -1.107 3.683 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.604 -1.455 3.488 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.542 -0.588 2.628 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.081 -0.352 1.426 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.424 0.147 0.341 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.994 0.105 0.381 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.508 1.111 -0.513 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.527 0.704 -1.884 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.519 -0.275 -2.090 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.351 -0.672 -3.459 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.185 -1.671 -3.480 0.00 0.00 C+0 HETATM 14 O UNK 0 1.025 -1.079 -3.003 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.077 0.522 -4.387 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.112 0.109 -5.758 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.132 1.608 -4.183 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.776 2.760 -4.964 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.239 1.972 -2.708 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.280 2.949 -2.547 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.399 0.454 1.755 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.116 -0.264 2.931 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.225 -1.433 3.255 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.093 -1.106 4.074 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.879 -1.219 2.664 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.878 0.065 1.884 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.251 -0.188 0.625 0.00 0.00 O+0 HETATM 28 C UNK 0 0.371 0.948 0.189 0.00 0.00 C+0 HETATM 29 O UNK 0 0.907 1.052 -0.897 0.00 0.00 O+0 HETATM 30 C UNK 0 0.306 1.942 1.293 0.00 0.00 C+0 HETATM 31 C UNK 0 0.346 3.280 1.192 0.00 0.00 C+0 HETATM 32 C UNK 0 0.423 4.050 -0.052 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.640 4.904 -0.376 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.621 5.638 -1.563 0.00 0.00 C+0 HETATM 35 C UNK 0 0.463 5.521 -2.424 0.00 0.00 C+0 HETATM 36 O UNK 0 0.433 6.239 -3.582 0.00 0.00 O+0 HETATM 37 C UNK 0 1.539 4.698 -2.108 0.00 0.00 C+0 HETATM 38 C UNK 0 1.521 3.969 -0.915 0.00 0.00 C+0 HETATM 39 C UNK 0 0.015 1.133 2.513 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.613 1.878 3.543 0.00 0.00 O+0 HETATM 41 H UNK 0 -5.914 -2.657 5.769 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.476 -0.979 6.110 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.995 -1.604 6.864 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.131 -0.497 1.192 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.675 -0.897 0.065 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.516 0.299 -2.132 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.256 -1.201 -3.783 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.004 -2.057 -4.487 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.404 -2.517 -2.820 0.00 0.00 H+0 HETATM 50 H UNK 0 0.794 -0.507 -2.239 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.084 0.948 -4.199 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.041 0.941 -6.271 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.104 1.279 -4.571 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.303 3.497 -4.592 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.309 2.448 -2.376 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.343 3.096 -1.583 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.529 1.537 1.892 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.098 0.423 3.789 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.661 -2.417 3.312 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.301 -2.043 2.274 0.00 0.00 H+0 HETATM 61 H UNK 0 0.212 3.882 2.089 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.498 4.995 0.286 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.450 6.290 -1.819 0.00 0.00 H+0 HETATM 64 H UNK 0 1.202 5.985 -4.120 0.00 0.00 H+0 HETATM 65 H UNK 0 2.391 4.602 -2.773 0.00 0.00 H+0 HETATM 66 H UNK 0 2.361 3.320 -0.681 0.00 0.00 H+0 HETATM 67 H UNK 0 0.954 0.715 2.898 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.668 1.287 4.318 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 22 6 3 CONECT 6 7 5 44 CONECT 7 8 6 CONECT 8 21 7 9 45 CONECT 9 8 10 CONECT 10 19 11 9 46 CONECT 11 12 10 CONECT 12 15 11 13 47 CONECT 13 14 12 48 49 CONECT 14 13 50 CONECT 15 17 12 16 51 CONECT 16 15 52 CONECT 17 18 19 15 53 CONECT 18 17 54 CONECT 19 20 10 17 55 CONECT 20 19 56 CONECT 21 8 22 26 57 CONECT 22 5 21 23 58 CONECT 23 22 25 24 59 CONECT 24 23 25 CONECT 25 26 23 24 60 CONECT 26 39 25 21 27 CONECT 27 28 26 CONECT 28 27 30 29 CONECT 29 28 CONECT 30 28 39 31 CONECT 31 30 32 61 CONECT 32 33 31 38 CONECT 33 32 34 62 CONECT 34 33 35 63 CONECT 35 34 37 36 CONECT 36 35 64 CONECT 37 35 38 65 CONECT 38 37 32 66 CONECT 39 30 26 40 67 CONECT 40 39 68 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 6 CONECT 45 8 CONECT 46 10 CONECT 47 12 CONECT 48 13 CONECT 49 13 CONECT 50 14 CONECT 51 15 CONECT 52 16 CONECT 53 17 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 22 CONECT 59 23 CONECT 60 25 CONECT 61 31 CONECT 62 33 CONECT 63 34 CONECT 64 36 CONECT 65 37 CONECT 66 38 CONECT 67 39 CONECT 68 40 MASTER 0 0 0 0 0 0 0 0 68 0 146 0 END SMILES for NP0025766 (Citrifolinoside A)[H]OC1=C([H])C([H])=C(\C([H])=C2/C(=O)O[C@@]3([C@@]4([H])O[C@@]4([H])[C@]4([H])C(=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]34[H])C(=O)OC([H])([H])[H])[C@]2([H])O[H])C([H])=C1[H] INCHI for NP0025766 (Citrifolinoside A)InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-18(31)17(30)16(29)13(7-27)37-25)15-14(12)19-21(38-19)26(15)20(32)11(23(34)40-26)6-9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/b11-6-/t13-,14-,15-,16-,17+,18-,19+,20-,21+,24+,25+,26-/m1/s1 3D Structure for NP0025766 (Citrifolinoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H28O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 564.4960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 564.14791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (1'S,2R,2'S,3R,4Z,4'S,6'S,7'S)-3-hydroxy-4-[(4-hydroxyphenyl)methylidene]-5-oxo-7'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3',8'-dioxaspiro[oxolane-2,5'-tricyclo[4.4.0.0^{2,4}]decan]-9'-ene-10'-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (1'S,2R,2'S,3R,4Z,4'S,6'S,7'S)-3-hydroxy-4-[(4-hydroxyphenyl)methylidene]-5-oxo-7'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3',8'-dioxaspiro[oxolane-2,5'-tricyclo[4.4.0.0^{2,4}]decan]-9'-ene-10'-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C2/C(=O)O[C@@]3([C@@]4([H])O[C@@]4([H])[C@]4([H])C(=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]34[H])C(=O)OC([H])([H])[H])[C@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-18(31)17(30)16(29)13(7-27)37-25)15-14(12)19-21(38-19)26(15)20(32)11(23(34)40-26)6-9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/b11-6-/t13-,14-,15-,16-,17+,18-,19+,20-,21+,24+,25+,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PPNNIWJAKIMLID-RYURNFCCSA-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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General References |
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