Showing NP-Card for (7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside) (NP0042972)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:29:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside) is found in Abies holophylla. It was first documented in 2013 (Kim, C. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside))Mrv1652306212102293D 70 73 0 0 0 0 999 V2000 -2.1359 1.1029 -3.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.0182 -2.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -0.1887 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 0.5975 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 0.2876 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 1.1671 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0553 0.3320 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 1.0700 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 0.8121 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -0.2220 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 1.6331 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 2.7046 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 3.5874 3.4477 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2516 2.9029 4.7839 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0130 2.5955 5.6176 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3289 3.8006 5.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.9379 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 2.1120 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 2.0807 0.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1098 3.4292 0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8040 4.1755 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -0.8233 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.6114 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -1.2971 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -2.0487 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -3.3145 -1.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4110 -4.3709 -0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -4.5264 -0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4713 -5.6417 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -4.8493 -1.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0447 -4.9385 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -3.7884 -2.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8916 -4.2992 -3.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.3892 -4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -3.5708 -2.8246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5399 -2.4718 -3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 0.9700 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 1.1133 -4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.0597 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.4605 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.7615 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -0.6586 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 1.4413 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 4.5195 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 3.8884 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 3.5770 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 1.9766 4.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.1163 6.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.9246 5.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 3.5559 6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 3.7482 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 1.5947 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 3.2979 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 4.0373 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 3.6624 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -1.0801 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.4640 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -3.2867 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -3.6094 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -5.4023 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 -5.7941 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -6.5858 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -5.8287 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -5.0221 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -2.8509 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 -3.7353 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 -3.3898 -4.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 -2.3798 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -4.4673 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -1.6519 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 19 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 26 35 1 0 0 0 0 14 15 1 0 0 0 0 13 12 1 0 0 0 0 15 16 1 0 0 0 0 35 32 1 0 0 0 0 19 20 1 0 0 0 0 12 17 1 0 0 0 0 20 21 1 0 0 0 0 17 18 2 0 0 0 0 32 30 1 0 0 0 0 3 24 2 0 0 0 0 8 9 2 0 0 0 0 24 23 1 0 0 0 0 23 22 2 0 0 0 0 30 28 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 5 22 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 8 18 1 0 0 0 0 3 2 1 0 0 0 0 28 27 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 6 5 1 0 0 0 0 27 26 1 0 0 0 0 9 10 1 0 0 0 0 35 36 1 0 0 0 0 30 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 26 25 1 0 0 0 0 26 58 1 6 0 0 0 30 63 1 6 0 0 0 31 64 1 0 0 0 0 32 65 1 1 0 0 0 35 69 1 6 0 0 0 28 59 1 1 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 17 51 1 0 0 0 0 11 43 1 0 0 0 0 19 52 1 1 0 0 0 6 41 1 6 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 23 57 1 0 0 0 0 4 40 1 0 0 0 0 22 56 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 10 42 1 0 0 0 0 36 70 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END 3D MOL for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside))RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 -2.1359 1.1029 -3.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.0182 -2.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -0.1887 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 0.5975 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 0.2876 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 1.1671 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0553 0.3320 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 1.0700 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 0.8121 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -0.2220 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 1.6331 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 2.7046 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 3.5874 3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 2.9029 4.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 2.5955 5.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 3.8006 5.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.9379 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 2.1120 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 2.0807 0.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1098 3.4292 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 4.1755 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -0.8233 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.6114 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -1.2971 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -2.0487 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -3.3145 -1.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4110 -4.3709 -0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -4.5264 -0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4713 -5.6417 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -4.8493 -1.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0447 -4.9385 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -3.7884 -2.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8916 -4.2992 -3.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.3892 -4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -3.5708 -2.8246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5399 -2.4718 -3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 0.9700 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 1.1133 -4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.0597 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.4605 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.7615 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -0.6586 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 1.4413 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 4.5195 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 3.8884 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 3.5770 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 1.9766 4.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.1163 6.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.9246 5.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 3.5559 6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 3.7482 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 1.5947 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 3.2979 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 4.0373 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 3.6624 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -1.0801 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.4640 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -3.2867 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -3.6094 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -5.4023 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 -5.7941 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -6.5858 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -5.8287 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -5.0221 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -2.8509 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 -3.7353 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 -3.3898 -4.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 -2.3798 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -4.4673 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -1.6519 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 19 6 1 0 6 7 1 0 7 8 1 0 13 14 1 0 26 35 1 0 14 15 1 0 13 12 1 0 15 16 1 0 35 32 1 0 19 20 1 0 12 17 1 0 20 21 1 0 17 18 2 0 32 30 1 0 3 24 2 0 8 9 2 0 24 23 1 0 23 22 2 0 30 28 1 0 5 4 2 0 4 3 1 0 5 22 1 0 9 11 1 0 11 12 2 0 8 18 1 0 3 2 1 0 28 27 1 0 2 1 1 0 24 25 1 0 6 5 1 0 27 26 1 0 9 10 1 0 35 36 1 0 30 31 1 0 28 29 1 0 32 33 1 0 33 34 1 0 26 25 1 0 26 58 1 6 30 63 1 6 31 64 1 0 32 65 1 1 35 69 1 6 28 59 1 1 13 44 1 0 13 45 1 0 17 51 1 0 11 43 1 0 19 52 1 1 6 41 1 6 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 20 53 1 0 20 54 1 0 21 55 1 0 23 57 1 0 4 40 1 0 22 56 1 0 1 37 1 0 1 38 1 0 1 39 1 0 10 42 1 0 36 70 1 0 29 60 1 0 29 61 1 0 29 62 1 0 34 66 1 0 34 67 1 0 34 68 1 0 M END 3D SDF for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside))Mrv1652306212102293D 70 73 0 0 0 0 999 V2000 -2.1359 1.1029 -3.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.0182 -2.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -0.1887 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 0.5975 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 0.2876 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 1.1671 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0553 0.3320 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 1.0700 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 0.8121 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -0.2220 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 1.6331 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 2.7046 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 3.5874 3.4477 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2516 2.9029 4.7839 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0130 2.5955 5.6176 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3289 3.8006 5.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.9379 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 2.1120 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 2.0807 0.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1098 3.4292 0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8040 4.1755 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -0.8233 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.6114 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -1.2971 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -2.0487 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -3.3145 -1.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4110 -4.3709 -0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -4.5264 -0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4713 -5.6417 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -4.8493 -1.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0447 -4.9385 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -3.7884 -2.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8916 -4.2992 -3.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.3892 -4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -3.5708 -2.8246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5399 -2.4718 -3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 0.9700 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 1.1133 -4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.0597 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.4605 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.7615 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -0.6586 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 1.4413 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 4.5195 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 3.8884 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 3.5770 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 1.9766 4.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.1163 6.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.9246 5.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 3.5559 6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 3.7482 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 1.5947 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 3.2979 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 4.0373 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 3.6624 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -1.0801 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.4640 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -3.2867 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -3.6094 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -5.4023 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 -5.7941 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -6.5858 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -5.8287 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -5.0221 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -2.8509 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 -3.7353 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 -3.3898 -4.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 -2.3798 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -4.4673 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -1.6519 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 19 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 26 35 1 0 0 0 0 14 15 1 0 0 0 0 13 12 1 0 0 0 0 15 16 1 0 0 0 0 35 32 1 0 0 0 0 19 20 1 0 0 0 0 12 17 1 0 0 0 0 20 21 1 0 0 0 0 17 18 2 0 0 0 0 32 30 1 0 0 0 0 3 24 2 0 0 0 0 8 9 2 0 0 0 0 24 23 1 0 0 0 0 23 22 2 0 0 0 0 30 28 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 5 22 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 8 18 1 0 0 0 0 3 2 1 0 0 0 0 28 27 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 6 5 1 0 0 0 0 27 26 1 0 0 0 0 9 10 1 0 0 0 0 35 36 1 0 0 0 0 30 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 26 25 1 0 0 0 0 26 58 1 6 0 0 0 30 63 1 6 0 0 0 31 64 1 0 0 0 0 32 65 1 1 0 0 0 35 69 1 6 0 0 0 28 59 1 1 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 17 51 1 0 0 0 0 11 43 1 0 0 0 0 19 52 1 1 0 0 0 6 41 1 6 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 23 57 1 0 0 0 0 4 40 1 0 0 0 0 22 56 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 10 42 1 0 0 0 0 36 70 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > <DATABASE_ID> NP0042972 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2O[C@@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(C2=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C26H34O10/c1-13-21(30)25(33-3)22(31)26(34-13)35-19-7-6-15(11-20(19)32-2)23-17(12-28)16-9-14(5-4-8-27)10-18(29)24(16)36-23/h6-7,9-11,13,17,21-23,25-31H,4-5,8,12H2,1-3H3/t13-,17-,21-,22-,23+,25+,26-/m1/s1 > <INCHI_KEY> BRHGOUNQMOKXSV-ZLJBHHTPSA-N > <FORMULA> C26H34O10 > <MOLECULAR_WEIGHT> 506.548 > <EXACT_MASS> 506.215197295 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 54.142962940496844 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5R,6R)-2-{4-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-4-methoxy-6-methyloxane-3,5-diol > <ALOGPS_LOGP> 1.46 > <JCHEM_LOGP> 1.2326007513333341 > <ALOGPS_LOGS> -3.32 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.284942511919036 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.980631749184793 > <JCHEM_PKA_STRONGEST_BASIC> -2.377416081814137 > <JCHEM_POLAR_SURFACE_AREA> 147.3 > <JCHEM_REFRACTIVITY> 128.3639 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.43e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5R,6R)-2-{4-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-4-methoxy-6-methyloxane-3,5-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside))RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 -2.1359 1.1029 -3.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.0182 -2.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -0.1887 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 0.5975 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 0.2876 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 1.1671 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0553 0.3320 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 1.0700 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 0.8121 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -0.2220 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 1.6331 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 2.7046 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 3.5874 3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 2.9029 4.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 2.5955 5.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 3.8006 5.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.9379 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 2.1120 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 2.0807 0.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1098 3.4292 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 4.1755 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -0.8233 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.6114 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -1.2971 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -2.0487 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -3.3145 -1.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4110 -4.3709 -0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -4.5264 -0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4713 -5.6417 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -4.8493 -1.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0447 -4.9385 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -3.7884 -2.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8916 -4.2992 -3.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.3892 -4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -3.5708 -2.8246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5399 -2.4718 -3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 0.9700 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 1.1133 -4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.0597 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.4605 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.7615 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -0.6586 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 1.4413 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 4.5195 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 3.8884 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 3.5770 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 1.9766 4.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.1163 6.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.9246 5.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 3.5559 6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 3.7482 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 1.5947 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 3.2979 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 4.0373 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 3.6624 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -1.0801 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.4640 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -3.2867 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -3.6094 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -5.4023 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 -5.7941 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -6.5858 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -5.8287 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -5.0221 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -2.8509 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 -3.7353 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 -3.3898 -4.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 -2.3798 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -4.4673 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -1.6519 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 19 6 1 0 6 7 1 0 7 8 1 0 13 14 1 0 26 35 1 0 14 15 1 0 13 12 1 0 15 16 1 0 35 32 1 0 19 20 1 0 12 17 1 0 20 21 1 0 17 18 2 0 32 30 1 0 3 24 2 0 8 9 2 0 24 23 1 0 23 22 2 0 30 28 1 0 5 4 2 0 4 3 1 0 5 22 1 0 9 11 1 0 11 12 2 0 8 18 1 0 3 2 1 0 28 27 1 0 2 1 1 0 24 25 1 0 6 5 1 0 27 26 1 0 9 10 1 0 35 36 1 0 30 31 1 0 28 29 1 0 32 33 1 0 33 34 1 0 26 25 1 0 26 58 1 6 30 63 1 6 31 64 1 0 32 65 1 1 35 69 1 6 28 59 1 1 13 44 1 0 13 45 1 0 17 51 1 0 11 43 1 0 19 52 1 1 6 41 1 6 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 20 53 1 0 20 54 1 0 21 55 1 0 23 57 1 0 4 40 1 0 22 56 1 0 1 37 1 0 1 38 1 0 1 39 1 0 10 42 1 0 36 70 1 0 29 60 1 0 29 61 1 0 29 62 1 0 34 66 1 0 34 67 1 0 34 68 1 0 M END PDB for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside))HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -2.136 1.103 -3.640 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.345 0.018 -2.743 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.393 -0.189 -1.777 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.256 0.598 -1.574 0.00 0.00 C+0 HETATM 5 C UNK 0 0.661 0.288 -0.550 0.00 0.00 C+0 HETATM 6 C UNK 0 1.876 1.167 -0.326 0.00 0.00 C+0 HETATM 7 O UNK 0 3.055 0.332 -0.150 0.00 0.00 O+0 HETATM 8 C UNK 0 3.836 1.070 0.705 0.00 0.00 C+0 HETATM 9 C UNK 0 5.167 0.812 0.954 0.00 0.00 C+0 HETATM 10 O UNK 0 5.812 -0.222 0.349 0.00 0.00 O+0 HETATM 11 C UNK 0 5.856 1.633 1.838 0.00 0.00 C+0 HETATM 12 C UNK 0 5.193 2.705 2.476 0.00 0.00 C+0 HETATM 13 C UNK 0 5.943 3.587 3.448 0.00 0.00 C+0 HETATM 14 C UNK 0 6.252 2.903 4.784 0.00 0.00 C+0 HETATM 15 C UNK 0 5.013 2.595 5.618 0.00 0.00 C+0 HETATM 16 O UNK 0 4.329 3.801 5.932 0.00 0.00 O+0 HETATM 17 C UNK 0 3.830 2.938 2.218 0.00 0.00 C+0 HETATM 18 C UNK 0 3.166 2.112 1.325 0.00 0.00 C+0 HETATM 19 C UNK 0 1.733 2.081 0.915 0.00 0.00 C+0 HETATM 20 C UNK 0 1.110 3.429 0.567 0.00 0.00 C+0 HETATM 21 O UNK 0 0.804 4.176 1.742 0.00 0.00 O+0 HETATM 22 C UNK 0 0.416 -0.823 0.273 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.716 -1.611 0.080 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.604 -1.297 -0.947 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.737 -2.049 -1.116 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.443 -3.314 -1.737 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.411 -4.371 -0.775 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.657 -4.526 -0.085 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.471 -5.642 0.940 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.788 -4.849 -1.067 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.045 -4.939 -0.386 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.891 -3.788 -2.178 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.892 -4.299 -3.091 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.260 -3.389 -4.119 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.510 -3.571 -2.825 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.540 -2.472 -3.754 0.00 0.00 O+0 HETATM 37 H UNK 0 -1.212 0.970 -4.212 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.968 1.113 -4.350 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.140 2.060 -3.107 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.058 1.460 -2.203 0.00 0.00 H+0 HETATM 41 H UNK 0 2.066 1.762 -1.232 0.00 0.00 H+0 HETATM 42 H UNK 0 5.144 -0.659 -0.214 0.00 0.00 H+0 HETATM 43 H UNK 0 6.908 1.441 2.032 0.00 0.00 H+0 HETATM 44 H UNK 0 5.389 4.519 3.616 0.00 0.00 H+0 HETATM 45 H UNK 0 6.886 3.888 2.974 0.00 0.00 H+0 HETATM 46 H UNK 0 6.899 3.577 5.358 0.00 0.00 H+0 HETATM 47 H UNK 0 6.814 1.977 4.619 0.00 0.00 H+0 HETATM 48 H UNK 0 5.309 2.116 6.556 0.00 0.00 H+0 HETATM 49 H UNK 0 4.327 1.925 5.091 0.00 0.00 H+0 HETATM 50 H UNK 0 3.556 3.556 6.470 0.00 0.00 H+0 HETATM 51 H UNK 0 3.304 3.748 2.720 0.00 0.00 H+0 HETATM 52 H UNK 0 1.169 1.595 1.721 0.00 0.00 H+0 HETATM 53 H UNK 0 0.173 3.298 0.016 0.00 0.00 H+0 HETATM 54 H UNK 0 1.781 4.037 -0.050 0.00 0.00 H+0 HETATM 55 H UNK 0 0.165 3.662 2.267 0.00 0.00 H+0 HETATM 56 H UNK 0 1.111 -1.080 1.072 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.904 -2.464 0.728 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.463 -3.287 -2.234 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.887 -3.609 0.473 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.643 -5.402 1.616 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.373 -5.794 1.540 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.212 -6.586 0.448 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.607 -5.829 -1.530 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.711 -5.022 -1.097 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.283 -2.851 -1.763 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.203 -3.735 -4.552 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.512 -3.390 -4.915 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.412 -2.380 -3.725 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.249 -4.467 -3.399 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.395 -1.652 -3.235 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 3 1 CONECT 3 24 4 2 CONECT 4 5 3 40 CONECT 5 4 22 6 CONECT 6 19 7 5 41 CONECT 7 6 8 CONECT 8 7 9 18 CONECT 9 8 11 10 CONECT 10 9 42 CONECT 11 9 12 43 CONECT 12 13 17 11 CONECT 13 14 12 44 45 CONECT 14 13 15 46 47 CONECT 15 14 16 48 49 CONECT 16 15 50 CONECT 17 12 18 51 CONECT 18 19 17 8 CONECT 19 18 6 20 52 CONECT 20 19 21 53 54 CONECT 21 20 55 CONECT 22 23 5 56 CONECT 23 24 22 57 CONECT 24 3 23 25 CONECT 25 24 26 CONECT 26 35 27 25 58 CONECT 27 28 26 CONECT 28 30 27 29 59 CONECT 29 28 60 61 62 CONECT 30 32 28 31 63 CONECT 31 30 64 CONECT 32 35 30 33 65 CONECT 33 32 34 CONECT 34 33 66 67 68 CONECT 35 26 32 36 69 CONECT 36 35 70 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 4 CONECT 41 6 CONECT 42 10 CONECT 43 11 CONECT 44 13 CONECT 45 13 CONECT 46 14 CONECT 47 14 CONECT 48 15 CONECT 49 15 CONECT 50 16 CONECT 51 17 CONECT 52 19 CONECT 53 20 CONECT 54 20 CONECT 55 21 CONECT 56 22 CONECT 57 23 CONECT 58 26 CONECT 59 28 CONECT 60 29 CONECT 61 29 CONECT 62 29 CONECT 63 30 CONECT 64 31 CONECT 65 32 CONECT 66 34 CONECT 67 34 CONECT 68 34 CONECT 69 35 CONECT 70 36 MASTER 0 0 0 0 0 0 0 0 70 0 146 0 END SMILES for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside))[H]OC1=C2O[C@@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(C2=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H] INCHI for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside))InChI=1S/C26H34O10/c1-13-21(30)25(33-3)22(31)26(34-13)35-19-7-6-15(11-20(19)32-2)23-17(12-28)16-9-14(5-4-8-27)10-18(29)24(16)36-23/h6-7,9-11,13,17,21-23,25-31H,4-5,8,12H2,1-3H3/t13-,17-,21-,22-,23+,25+,26-/m1/s1 3D Structure for NP0042972 ((7R,8S)-cedrusin 4-O-(3-O-methyl-alpha-L-rhamnoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H34O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 506.5480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 506.21520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4S,5R,6R)-2-{4-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-4-methoxy-6-methyloxane-3,5-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4S,5R,6R)-2-{4-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-4-methoxy-6-methyloxane-3,5-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C2O[C@@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(C2=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H34O10/c1-13-21(30)25(33-3)22(31)26(34-13)35-19-7-6-15(11-20(19)32-2)23-17(12-28)16-9-14(5-4-8-27)10-18(29)24(16)36-23/h6-7,9-11,13,17,21-23,25-31H,4-5,8,12H2,1-3H3/t13-,17-,21-,22-,23+,25+,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BRHGOUNQMOKXSV-ZLJBHHTPSA-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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