Showing NP-Card for Dictamnoside I (NP0025796)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:49:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dictamnoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dictamnoside I is found in Dictamnus dasycarpus. It was first documented in 2001 (Chang, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025796 (Dictamnoside I)Mrv1652306192119493D 68 70 0 0 0 0 999 V2000 -0.2731 0.8963 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 0.8755 -1.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5670 1.0278 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 2.0167 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -0.4279 -0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7028 -0.4822 0.7638 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1125 -1.2814 1.9232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2972 -2.5430 1.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3207 -3.6291 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.2618 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6581 -0.7662 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1491 0.0701 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.1318 0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3468 0.6350 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 1.6518 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6664 1.0047 -0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6065 1.9254 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.7141 1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2785 3.7564 0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 3.3115 1.3213 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9963 4.2383 2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 2.2167 1.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6358 2.8485 1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.8705 0.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0506 -2.5955 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -4.3077 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -2.4830 1.8324 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7879 -2.2878 2.9983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4628 -3.0195 2.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7392 -4.4232 2.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.9487 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.0147 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 1.7891 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.1547 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 1.1776 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 1.9149 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 2.8118 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -1.2417 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 0.5264 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -0.9117 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.6030 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -1.5603 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -3.8925 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -4.5472 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -3.2845 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.8196 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -0.6736 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 1.5432 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 2.1223 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 0.1602 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 0.6035 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 2.7628 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 2.2653 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 4.4695 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 3.9074 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 4.4075 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.7676 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 2.2866 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -1.5462 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -2.9093 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -3.1785 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -4.5828 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -1.5628 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -3.2651 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.6400 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -1.2178 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -2.8683 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -4.6852 3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 27 24 1 0 0 0 0 2 1 1 0 0 0 0 24 10 1 0 0 0 0 2 3 1 0 0 0 0 8 29 1 0 0 0 0 2 4 1 1 0 0 0 8 7 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 28 27 1 0 0 0 0 8 9 1 6 0 0 0 22 20 1 0 0 0 0 20 18 1 0 0 0 0 18 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 28 29 1 0 0 0 0 16 17 1 0 0 0 0 5 2 1 0 0 0 0 24 26 1 1 0 0 0 22 23 1 0 0 0 0 13 12 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 67 1 1 0 0 0 10 46 1 6 0 0 0 11 47 1 6 0 0 0 5 38 1 6 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 30 68 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 23 58 1 0 0 0 0 22 57 1 1 0 0 0 15 49 1 6 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 13 48 1 6 0 0 0 18 53 1 1 0 0 0 19 54 1 0 0 0 0 20 55 1 6 0 0 0 21 56 1 0 0 0 0 17 52 1 0 0 0 0 26 62 1 0 0 0 0 M END 3D MOL for NP0025796 (Dictamnoside I)RDKit 3D 68 70 0 0 0 0 0 0 0 0999 V2000 -0.2731 0.8963 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 0.8755 -1.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5670 1.0278 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 2.0167 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -0.4279 -0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7028 -0.4822 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -1.2814 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -2.5430 1.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3207 -3.6291 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.2618 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6581 -0.7662 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1491 0.0701 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.1318 0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3468 0.6350 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 1.6518 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6664 1.0047 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 1.9254 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.7141 1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2785 3.7564 0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 3.3115 1.3213 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9963 4.2383 2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 2.2167 1.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6358 2.8485 1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.8705 0.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0506 -2.5955 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -4.3077 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -2.4830 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.2878 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -3.0195 2.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7392 -4.4232 2.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.9487 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.0147 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 1.7891 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.1547 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 1.1776 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 1.9149 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 2.8118 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -1.2417 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 0.5264 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -0.9117 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.6030 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -1.5603 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -3.8925 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -4.5472 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -3.2845 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.8196 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -0.6736 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 1.5432 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 2.1223 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 0.1602 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 0.6035 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 2.7628 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 2.2653 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 4.4695 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 3.9074 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 4.4075 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.7676 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 2.2866 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -1.5462 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -2.9093 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -3.1785 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -4.5828 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -1.5628 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -3.2651 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.6400 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -1.2178 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -2.8683 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -4.6852 3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 27 24 1 0 2 1 1 0 24 10 1 0 2 3 1 0 8 29 1 0 2 4 1 1 8 7 1 0 11 12 1 0 10 11 1 0 11 5 1 0 5 6 1 0 6 7 1 0 8 10 1 0 24 25 1 0 29 30 1 0 28 27 1 0 8 9 1 6 22 20 1 0 20 18 1 0 18 15 1 0 15 14 1 0 14 13 1 0 13 22 1 0 15 16 1 0 18 19 1 0 20 21 1 0 28 29 1 0 16 17 1 0 5 2 1 0 24 26 1 1 22 23 1 0 13 12 1 0 28 65 1 0 28 66 1 0 27 63 1 0 27 64 1 0 29 67 1 1 10 46 1 6 11 47 1 6 5 38 1 6 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 25 59 1 0 25 60 1 0 25 61 1 0 30 68 1 0 9 43 1 0 9 44 1 0 9 45 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 23 58 1 0 22 57 1 1 15 49 1 6 16 50 1 0 16 51 1 0 13 48 1 6 18 53 1 1 19 54 1 0 20 55 1 6 21 56 1 0 17 52 1 0 26 62 1 0 M END 3D SDF for NP0025796 (Dictamnoside I)Mrv1652306192119493D 68 70 0 0 0 0 999 V2000 -0.2731 0.8963 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 0.8755 -1.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5670 1.0278 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 2.0167 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -0.4279 -0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7028 -0.4822 0.7638 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1125 -1.2814 1.9232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2972 -2.5430 1.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3207 -3.6291 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.2618 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6581 -0.7662 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1491 0.0701 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.1318 0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3468 0.6350 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 1.6518 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6664 1.0047 -0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6065 1.9254 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.7141 1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2785 3.7564 0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 3.3115 1.3213 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9963 4.2383 2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 2.2167 1.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6358 2.8485 1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.8705 0.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0506 -2.5955 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -4.3077 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -2.4830 1.8324 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7879 -2.2878 2.9983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4628 -3.0195 2.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7392 -4.4232 2.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.9487 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.0147 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 1.7891 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.1547 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 1.1776 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 1.9149 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 2.8118 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -1.2417 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 0.5264 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -0.9117 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.6030 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -1.5603 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -3.8925 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -4.5472 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -3.2845 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.8196 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -0.6736 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 1.5432 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 2.1223 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 0.1602 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 0.6035 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 2.7628 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 2.2653 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 4.4695 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 3.9074 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 4.4075 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.7676 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 2.2866 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -1.5462 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -2.9093 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -3.1785 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -4.5828 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -1.5628 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -3.2651 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.6400 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -1.2178 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -2.8683 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -4.6852 3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 27 24 1 0 0 0 0 2 1 1 0 0 0 0 24 10 1 0 0 0 0 2 3 1 0 0 0 0 8 29 1 0 0 0 0 2 4 1 1 0 0 0 8 7 1 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 28 27 1 0 0 0 0 8 9 1 6 0 0 0 22 20 1 0 0 0 0 20 18 1 0 0 0 0 18 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 28 29 1 0 0 0 0 16 17 1 0 0 0 0 5 2 1 0 0 0 0 24 26 1 1 0 0 0 22 23 1 0 0 0 0 13 12 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 67 1 1 0 0 0 10 46 1 6 0 0 0 11 47 1 6 0 0 0 5 38 1 6 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 30 68 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 23 58 1 0 0 0 0 22 57 1 1 0 0 0 15 49 1 6 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 13 48 1 6 0 0 0 18 53 1 1 0 0 0 19 54 1 0 0 0 0 20 55 1 6 0 0 0 21 56 1 0 0 0 0 17 52 1 0 0 0 0 26 62 1 0 0 0 0 M END > <DATABASE_ID> NP0025796 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]23[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21-/m1/s1 > <INCHI_KEY> VGXNFZRPOVNSBV-CVZITTISSA-N > <FORMULA> C21H38O9 > <MOLECULAR_WEIGHT> 434.526 > <EXACT_MASS> 434.251582804 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 45.29024532185488 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2-{[(1R,2R,4aS,5S,8R,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-decahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -0.97 > <JCHEM_LOGP> -1.7410852816666682 > <ALOGPS_LOGS> -1.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.169486086780683 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.206921780395394 > <JCHEM_PKA_STRONGEST_BASIC> -2.8047554558765233 > <JCHEM_POLAR_SURFACE_AREA> 160.07 > <JCHEM_REFRACTIVITY> 105.66680000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.41e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2-{[(1R,2R,4aS,5S,8R,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025796 (Dictamnoside I)RDKit 3D 68 70 0 0 0 0 0 0 0 0999 V2000 -0.2731 0.8963 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 0.8755 -1.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5670 1.0278 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 2.0167 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -0.4279 -0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7028 -0.4822 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -1.2814 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -2.5430 1.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3207 -3.6291 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.2618 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6581 -0.7662 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1491 0.0701 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.1318 0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3468 0.6350 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 1.6518 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6664 1.0047 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 1.9254 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.7141 1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2785 3.7564 0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 3.3115 1.3213 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9963 4.2383 2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 2.2167 1.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6358 2.8485 1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.8705 0.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0506 -2.5955 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -4.3077 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -2.4830 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.2878 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -3.0195 2.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7392 -4.4232 2.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.9487 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.0147 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 1.7891 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.1547 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 1.1776 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 1.9149 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 2.8118 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -1.2417 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 0.5264 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -0.9117 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.6030 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -1.5603 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -3.8925 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -4.5472 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -3.2845 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.8196 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -0.6736 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 1.5432 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 2.1223 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 0.1602 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 0.6035 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 2.7628 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 2.2653 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 4.4695 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 3.9074 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 4.4075 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.7676 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 2.2866 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -1.5462 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -2.9093 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -3.1785 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -4.5828 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -1.5628 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -3.2651 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.6400 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -1.2178 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -2.8683 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -4.6852 3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 27 24 1 0 2 1 1 0 24 10 1 0 2 3 1 0 8 29 1 0 2 4 1 1 8 7 1 0 11 12 1 0 10 11 1 0 11 5 1 0 5 6 1 0 6 7 1 0 8 10 1 0 24 25 1 0 29 30 1 0 28 27 1 0 8 9 1 6 22 20 1 0 20 18 1 0 18 15 1 0 15 14 1 0 14 13 1 0 13 22 1 0 15 16 1 0 18 19 1 0 20 21 1 0 28 29 1 0 16 17 1 0 5 2 1 0 24 26 1 1 22 23 1 0 13 12 1 0 28 65 1 0 28 66 1 0 27 63 1 0 27 64 1 0 29 67 1 1 10 46 1 6 11 47 1 6 5 38 1 6 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 25 59 1 0 25 60 1 0 25 61 1 0 30 68 1 0 9 43 1 0 9 44 1 0 9 45 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 23 58 1 0 22 57 1 1 15 49 1 6 16 50 1 0 16 51 1 0 13 48 1 6 18 53 1 1 19 54 1 0 20 55 1 6 21 56 1 0 17 52 1 0 26 62 1 0 M END PDB for NP0025796 (Dictamnoside I)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 -0.273 0.896 -2.637 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.075 0.876 -1.328 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.567 1.028 -1.679 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.695 2.017 -0.554 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.824 -0.428 -0.506 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.703 -0.482 0.764 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.113 -1.281 1.923 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.297 -2.543 1.524 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.321 -3.629 1.099 0.00 0.00 C+0 HETATM 10 C UNK 0 0.680 -2.262 0.304 0.00 0.00 C+0 HETATM 11 C UNK 0 0.658 -0.766 -0.159 0.00 0.00 C+0 HETATM 12 O UNK 0 1.149 0.070 0.886 0.00 0.00 O+0 HETATM 13 C UNK 0 2.016 1.132 0.483 0.00 0.00 C+0 HETATM 14 O UNK 0 3.347 0.635 0.367 0.00 0.00 O+0 HETATM 15 C UNK 0 4.292 1.652 0.020 0.00 0.00 C+0 HETATM 16 C UNK 0 5.666 1.005 -0.200 0.00 0.00 C+0 HETATM 17 O UNK 0 6.606 1.925 -0.743 0.00 0.00 O+0 HETATM 18 C UNK 0 4.351 2.714 1.127 0.00 0.00 C+0 HETATM 19 O UNK 0 5.279 3.756 0.804 0.00 0.00 O+0 HETATM 20 C UNK 0 2.959 3.312 1.321 0.00 0.00 C+0 HETATM 21 O UNK 0 2.996 4.238 2.418 0.00 0.00 O+0 HETATM 22 C UNK 0 1.927 2.217 1.580 0.00 0.00 C+0 HETATM 23 O UNK 0 0.636 2.849 1.648 0.00 0.00 O+0 HETATM 24 C UNK 0 2.100 -2.870 0.500 0.00 0.00 C+0 HETATM 25 C UNK 0 3.051 -2.595 -0.671 0.00 0.00 C+0 HETATM 26 O UNK 0 1.963 -4.308 0.467 0.00 0.00 O+0 HETATM 27 C UNK 0 2.764 -2.483 1.832 0.00 0.00 C+0 HETATM 28 C UNK 0 1.788 -2.288 2.998 0.00 0.00 C+0 HETATM 29 C UNK 0 0.463 -3.019 2.805 0.00 0.00 C+0 HETATM 30 O UNK 0 0.739 -4.423 2.751 0.00 0.00 O+0 HETATM 31 H UNK 0 0.805 0.949 -2.461 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.485 0.015 -3.251 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.515 1.789 -3.226 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.943 0.155 -2.222 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.180 1.178 -0.784 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.733 1.915 -2.302 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.994 2.812 -1.034 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.174 -1.242 -1.160 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.916 0.526 1.138 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.677 -0.912 0.495 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.489 -0.603 2.518 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.929 -1.560 2.603 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.984 -3.893 1.931 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.827 -4.547 0.764 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.950 -3.285 0.272 0.00 0.00 H+0 HETATM 46 H UNK 0 0.268 -2.820 -0.552 0.00 0.00 H+0 HETATM 47 H UNK 0 1.278 -0.674 -1.055 0.00 0.00 H+0 HETATM 48 H UNK 0 1.698 1.543 -0.479 0.00 0.00 H+0 HETATM 49 H UNK 0 3.993 2.122 -0.927 0.00 0.00 H+0 HETATM 50 H UNK 0 5.580 0.160 -0.892 0.00 0.00 H+0 HETATM 51 H UNK 0 6.066 0.604 0.738 0.00 0.00 H+0 HETATM 52 H UNK 0 6.508 2.763 -0.241 0.00 0.00 H+0 HETATM 53 H UNK 0 4.688 2.265 2.071 0.00 0.00 H+0 HETATM 54 H UNK 0 5.088 4.470 1.450 0.00 0.00 H+0 HETATM 55 H UNK 0 2.675 3.907 0.445 0.00 0.00 H+0 HETATM 56 H UNK 0 2.056 4.407 2.636 0.00 0.00 H+0 HETATM 57 H UNK 0 2.097 1.768 2.567 0.00 0.00 H+0 HETATM 58 H UNK 0 0.019 2.287 1.125 0.00 0.00 H+0 HETATM 59 H UNK 0 3.332 -1.546 -0.758 0.00 0.00 H+0 HETATM 60 H UNK 0 2.599 -2.909 -1.619 0.00 0.00 H+0 HETATM 61 H UNK 0 3.974 -3.179 -0.565 0.00 0.00 H+0 HETATM 62 H UNK 0 1.474 -4.583 1.272 0.00 0.00 H+0 HETATM 63 H UNK 0 3.348 -1.563 1.728 0.00 0.00 H+0 HETATM 64 H UNK 0 3.481 -3.265 2.115 0.00 0.00 H+0 HETATM 65 H UNK 0 2.277 -2.640 3.915 0.00 0.00 H+0 HETATM 66 H UNK 0 1.607 -1.218 3.146 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.171 -2.868 3.688 0.00 0.00 H+0 HETATM 68 H UNK 0 1.061 -4.685 3.634 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 4 5 CONECT 3 2 34 35 36 CONECT 4 2 37 CONECT 5 11 6 2 38 CONECT 6 5 7 39 40 CONECT 7 8 6 41 42 CONECT 8 29 7 10 9 CONECT 9 8 43 44 45 CONECT 10 24 11 8 46 CONECT 11 12 10 5 47 CONECT 12 11 13 CONECT 13 14 22 12 48 CONECT 14 15 13 CONECT 15 18 14 16 49 CONECT 16 15 17 50 51 CONECT 17 16 52 CONECT 18 20 15 19 53 CONECT 19 18 54 CONECT 20 22 18 21 55 CONECT 21 20 56 CONECT 22 20 13 23 57 CONECT 23 22 58 CONECT 24 27 10 25 26 CONECT 25 24 59 60 61 CONECT 26 24 62 CONECT 27 24 28 63 64 CONECT 28 27 29 65 66 CONECT 29 8 30 28 67 CONECT 30 29 68 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 6 CONECT 40 6 CONECT 41 7 CONECT 42 7 CONECT 43 9 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 11 CONECT 48 13 CONECT 49 15 CONECT 50 16 CONECT 51 16 CONECT 52 17 CONECT 53 18 CONECT 54 19 CONECT 55 20 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 25 CONECT 60 25 CONECT 61 25 CONECT 62 26 CONECT 63 27 CONECT 64 27 CONECT 65 28 CONECT 66 28 CONECT 67 29 CONECT 68 30 MASTER 0 0 0 0 0 0 0 0 68 0 140 0 END SMILES for NP0025796 (Dictamnoside I)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]23[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0025796 (Dictamnoside I)InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21-/m1/s1 3D Structure for NP0025796 (Dictamnoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H38O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 434.5260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 434.25158 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(1R,2R,4aS,5S,8R,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-decahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4S,5S,6R)-2-{[(1R,2R,4aS,5S,8R,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]23[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VGXNFZRPOVNSBV-CVZITTISSA-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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