Showing NP-Card for Dictamnoside H (NP0025795)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:49:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025795 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dictamnoside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dictamnoside H is found in Dictamnus dasycarpus. It was first documented in 2001 (Chang, J., et al.). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5S,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-decahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025795 (Dictamnoside H)Mrv1652306192119493D 65 67 0 0 0 0 999 V2000 0.5073 -2.8423 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -2.8101 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -4.0284 0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2423 -4.4179 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0378 -3.2213 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3416 -3.6626 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -2.0163 0.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 -2.4177 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.8090 1.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9472 0.2186 1.7253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9375 0.8466 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2327 1.5747 1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3094 2.5143 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.6269 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 2.4156 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -0.1769 -0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7250 0.1071 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 1.0150 -2.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0175 0.3829 -3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 1.2439 -4.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8431 0.4907 -5.4360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1162 0.1003 -4.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 1.6199 -4.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2845 2.5249 -5.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 2.2720 -3.7003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4725 2.5126 -4.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.3897 -2.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7757 2.1034 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -1.6252 0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9649 -3.7351 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -1.9870 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -4.8871 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -3.8031 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -5.1693 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -4.9251 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -2.8879 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -4.1303 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -1.6179 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -3.3135 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -2.6172 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -0.2880 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -1.1478 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.2588 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.0131 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 1.6456 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 3.1290 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 3.2139 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 1.9681 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 0.0230 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.1963 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -0.0424 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 3.0337 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 -0.1034 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 1.9066 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 2.1372 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.4251 -5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 1.1097 -6.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -0.3334 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 0.7269 -5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 2.8470 -6.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 3.2619 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.7208 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.4824 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 1.8723 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.5639 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 2 29 1 0 0 0 0 12 14 1 0 0 0 0 7 5 1 0 0 0 0 12 15 1 6 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 29 16 1 0 0 0 0 16 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 7 29 1 0 0 0 0 2 1 2 3 0 0 0 5 6 1 0 0 0 0 4 3 1 0 0 0 0 7 8 1 6 0 0 0 27 25 1 0 0 0 0 25 23 1 0 0 0 0 23 20 1 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 4 5 1 0 0 0 0 21 22 1 0 0 0 0 27 28 1 0 0 0 0 18 17 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 36 1 1 0 0 0 29 65 1 1 0 0 0 16 53 1 6 0 0 0 11 45 1 6 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 28 64 1 0 0 0 0 27 63 1 6 0 0 0 20 55 1 1 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 18 54 1 1 0 0 0 23 59 1 6 0 0 0 24 60 1 0 0 0 0 25 61 1 1 0 0 0 26 62 1 0 0 0 0 22 58 1 0 0 0 0 M END 3D MOL for NP0025795 (Dictamnoside H)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 0.5073 -2.8423 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -2.8101 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -4.0284 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -4.4179 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -3.2213 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3416 -3.6626 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -2.0163 0.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 -2.4177 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.8090 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 0.2186 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 0.8466 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2327 1.5747 1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3094 2.5143 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.6269 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 2.4156 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -0.1769 -0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7250 0.1071 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 1.0150 -2.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0175 0.3829 -3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 1.2439 -4.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8431 0.4907 -5.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 0.1003 -4.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 1.6199 -4.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2845 2.5249 -5.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 2.2720 -3.7003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4725 2.5126 -4.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.3897 -2.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7757 2.1034 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -1.6252 0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9649 -3.7351 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -1.9870 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -4.8871 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -3.8031 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -5.1693 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -4.9251 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -2.8879 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -4.1303 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -1.6179 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -3.3135 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -2.6172 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -0.2880 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -1.1478 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.2588 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.0131 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 1.6456 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 3.1290 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 3.2139 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 1.9681 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 0.0230 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.1963 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -0.0424 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 3.0337 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 -0.1034 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 1.9066 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 2.1372 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.4251 -5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 1.1097 -6.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -0.3334 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 0.7269 -5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 2.8470 -6.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 3.2619 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.7208 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.4824 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 1.8723 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.5639 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 3 2 1 0 12 13 1 0 2 29 1 0 12 14 1 0 7 5 1 0 12 15 1 6 7 9 1 0 16 17 1 0 29 16 1 0 16 11 1 0 11 10 1 0 10 9 1 0 7 29 1 0 2 1 2 3 5 6 1 0 4 3 1 0 7 8 1 6 27 25 1 0 25 23 1 0 23 20 1 0 20 19 1 0 19 18 1 0 18 27 1 0 20 21 1 0 23 24 1 0 25 26 1 0 4 5 1 0 21 22 1 0 27 28 1 0 18 17 1 0 4 34 1 0 4 35 1 0 3 32 1 0 3 33 1 0 5 36 1 1 29 65 1 1 16 53 1 6 11 45 1 6 10 43 1 0 10 44 1 0 9 41 1 0 9 42 1 0 1 30 1 0 1 31 1 0 6 37 1 0 8 38 1 0 8 39 1 0 8 40 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 28 64 1 0 27 63 1 6 20 55 1 1 21 56 1 0 21 57 1 0 18 54 1 1 23 59 1 6 24 60 1 0 25 61 1 1 26 62 1 0 22 58 1 0 M END 3D SDF for NP0025795 (Dictamnoside H)Mrv1652306192119493D 65 67 0 0 0 0 999 V2000 0.5073 -2.8423 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -2.8101 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -4.0284 0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2423 -4.4179 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0378 -3.2213 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3416 -3.6626 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -2.0163 0.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 -2.4177 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.8090 1.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9472 0.2186 1.7253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9375 0.8466 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2327 1.5747 1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3094 2.5143 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.6269 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 2.4156 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -0.1769 -0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7250 0.1071 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 1.0150 -2.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0175 0.3829 -3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 1.2439 -4.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8431 0.4907 -5.4360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1162 0.1003 -4.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 1.6199 -4.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2845 2.5249 -5.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 2.2720 -3.7003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4725 2.5126 -4.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.3897 -2.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7757 2.1034 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -1.6252 0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9649 -3.7351 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -1.9870 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -4.8871 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -3.8031 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -5.1693 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -4.9251 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -2.8879 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -4.1303 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -1.6179 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -3.3135 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -2.6172 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -0.2880 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -1.1478 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.2588 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.0131 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 1.6456 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 3.1290 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 3.2139 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 1.9681 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 0.0230 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.1963 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -0.0424 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 3.0337 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 -0.1034 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 1.9066 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 2.1372 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.4251 -5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 1.1097 -6.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -0.3334 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 0.7269 -5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 2.8470 -6.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 3.2619 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.7208 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.4824 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 1.8723 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.5639 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 2 29 1 0 0 0 0 12 14 1 0 0 0 0 7 5 1 0 0 0 0 12 15 1 6 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 29 16 1 0 0 0 0 16 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 7 29 1 0 0 0 0 2 1 2 3 0 0 0 5 6 1 0 0 0 0 4 3 1 0 0 0 0 7 8 1 6 0 0 0 27 25 1 0 0 0 0 25 23 1 0 0 0 0 23 20 1 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 4 5 1 0 0 0 0 21 22 1 0 0 0 0 27 28 1 0 0 0 0 18 17 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 36 1 1 0 0 0 29 65 1 1 0 0 0 16 53 1 6 0 0 0 11 45 1 6 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 28 64 1 0 0 0 0 27 63 1 6 0 0 0 20 55 1 1 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 18 54 1 1 0 0 0 23 59 1 6 0 0 0 24 60 1 0 0 0 0 25 61 1 1 0 0 0 26 62 1 0 0 0 0 22 58 1 0 0 0 0 M END > <DATABASE_ID> NP0025795 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]3([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([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/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21-/m1/s1 > <INCHI_KEY> KQYUGTYAOSWTGY-SNMGCPMDSA-N > <FORMULA> C21H36O8 > <MOLECULAR_WEIGHT> 416.511 > <EXACT_MASS> 416.241018119 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 44.26732995066798 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5S,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-decahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -0.66 > <JCHEM_LOGP> -0.7371268646666659 > <ALOGPS_LOGS> -1.63 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.181216540038314 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.208328265338913 > <JCHEM_PKA_STRONGEST_BASIC> -2.8049421920394 > <JCHEM_POLAR_SURFACE_AREA> 139.84 > <JCHEM_REFRACTIVITY> 103.784 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.85e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5S,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025795 (Dictamnoside H)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 0.5073 -2.8423 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -2.8101 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -4.0284 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -4.4179 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -3.2213 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3416 -3.6626 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -2.0163 0.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 -2.4177 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.8090 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 0.2186 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 0.8466 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2327 1.5747 1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3094 2.5143 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.6269 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 2.4156 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -0.1769 -0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7250 0.1071 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 1.0150 -2.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0175 0.3829 -3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 1.2439 -4.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8431 0.4907 -5.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 0.1003 -4.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 1.6199 -4.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2845 2.5249 -5.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 2.2720 -3.7003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4725 2.5126 -4.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.3897 -2.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7757 2.1034 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -1.6252 0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9649 -3.7351 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -1.9870 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -4.8871 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -3.8031 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -5.1693 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -4.9251 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -2.8879 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -4.1303 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -1.6179 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -3.3135 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -2.6172 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -0.2880 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -1.1478 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.2588 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.0131 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 1.6456 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 3.1290 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 3.2139 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 1.9681 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 0.0230 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.1963 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -0.0424 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 3.0337 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 -0.1034 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 1.9066 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 2.1372 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.4251 -5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 1.1097 -6.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -0.3334 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 0.7269 -5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 2.8470 -6.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 3.2619 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.7208 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.4824 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 1.8723 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.5639 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 3 2 1 0 12 13 1 0 2 29 1 0 12 14 1 0 7 5 1 0 12 15 1 6 7 9 1 0 16 17 1 0 29 16 1 0 16 11 1 0 11 10 1 0 10 9 1 0 7 29 1 0 2 1 2 3 5 6 1 0 4 3 1 0 7 8 1 6 27 25 1 0 25 23 1 0 23 20 1 0 20 19 1 0 19 18 1 0 18 27 1 0 20 21 1 0 23 24 1 0 25 26 1 0 4 5 1 0 21 22 1 0 27 28 1 0 18 17 1 0 4 34 1 0 4 35 1 0 3 32 1 0 3 33 1 0 5 36 1 1 29 65 1 1 16 53 1 6 11 45 1 6 10 43 1 0 10 44 1 0 9 41 1 0 9 42 1 0 1 30 1 0 1 31 1 0 6 37 1 0 8 38 1 0 8 39 1 0 8 40 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 28 64 1 0 27 63 1 6 20 55 1 1 21 56 1 0 21 57 1 0 18 54 1 1 23 59 1 6 24 60 1 0 25 61 1 1 26 62 1 0 22 58 1 0 M END PDB for NP0025795 (Dictamnoside H)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 0.507 -2.842 -1.797 0.00 0.00 C+0 HETATM 2 C UNK 0 0.050 -2.810 -0.537 0.00 0.00 C+0 HETATM 3 C UNK 0 0.133 -4.028 0.361 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.242 -4.418 0.908 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.038 -3.221 1.461 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.342 -3.663 1.836 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.101 -2.016 0.470 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.894 -2.418 -0.807 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.867 -0.809 1.081 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.947 0.219 1.725 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.938 0.847 0.726 0.00 0.00 C+0 HETATM 12 C UNK 0 0.233 1.575 1.484 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.309 2.514 2.579 0.00 0.00 C+0 HETATM 14 C UNK 0 1.264 0.627 2.106 0.00 0.00 C+0 HETATM 15 O UNK 0 0.937 2.416 0.556 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.551 -0.177 -0.412 0.00 0.00 C+0 HETATM 17 O UNK 0 0.725 0.107 -0.982 0.00 0.00 O+0 HETATM 18 C UNK 0 0.657 1.015 -2.093 0.00 0.00 C+0 HETATM 19 O UNK 0 0.018 0.383 -3.205 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.059 1.244 -4.357 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.843 0.491 -5.436 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.116 0.100 -4.913 0.00 0.00 O+0 HETATM 23 C UNK 0 1.344 1.620 -4.843 0.00 0.00 C+0 HETATM 24 O UNK 0 1.285 2.525 -5.946 0.00 0.00 O+0 HETATM 25 C UNK 0 2.122 2.272 -3.700 0.00 0.00 C+0 HETATM 26 O UNK 0 3.473 2.513 -4.130 0.00 0.00 O+0 HETATM 27 C UNK 0 2.110 1.390 -2.455 0.00 0.00 C+0 HETATM 28 O UNK 0 2.776 2.103 -1.400 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.613 -1.625 0.155 0.00 0.00 C+0 HETATM 30 H UNK 0 0.965 -3.735 -2.212 0.00 0.00 H+0 HETATM 31 H UNK 0 0.439 -1.987 -2.457 0.00 0.00 H+0 HETATM 32 H UNK 0 0.567 -4.887 -0.165 0.00 0.00 H+0 HETATM 33 H UNK 0 0.807 -3.803 1.197 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.124 -5.169 1.700 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.821 -4.925 0.126 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.554 -2.888 2.388 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.735 -4.130 1.080 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.883 -1.618 -1.555 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.500 -3.313 -1.294 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.946 -2.617 -0.569 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.445 -0.288 0.306 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.604 -1.148 1.819 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.426 -0.259 2.562 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.567 1.013 2.159 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.476 1.646 0.192 0.00 0.00 H+0 HETATM 46 H UNK 0 0.493 3.129 3.004 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.042 3.214 2.160 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.776 1.968 3.405 0.00 0.00 H+0 HETATM 49 H UNK 0 1.770 0.023 1.347 0.00 0.00 H+0 HETATM 50 H UNK 0 2.058 1.196 2.604 0.00 0.00 H+0 HETATM 51 H UNK 0 0.818 -0.042 2.847 0.00 0.00 H+0 HETATM 52 H UNK 0 1.489 3.034 1.072 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.312 -0.103 -1.199 0.00 0.00 H+0 HETATM 54 H UNK 0 0.091 1.907 -1.797 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.635 2.137 -4.081 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.323 -0.425 -5.736 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.011 1.110 -6.322 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.921 -0.333 -4.060 0.00 0.00 H+0 HETATM 59 H UNK 0 1.883 0.727 -5.184 0.00 0.00 H+0 HETATM 60 H UNK 0 2.202 2.847 -6.063 0.00 0.00 H+0 HETATM 61 H UNK 0 1.707 3.262 -3.473 0.00 0.00 H+0 HETATM 62 H UNK 0 3.963 2.721 -3.308 0.00 0.00 H+0 HETATM 63 H UNK 0 2.701 0.482 -2.630 0.00 0.00 H+0 HETATM 64 H UNK 0 2.276 1.872 -0.585 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.064 -1.564 1.107 0.00 0.00 H+0 CONECT 1 2 30 31 CONECT 2 3 29 1 CONECT 3 2 4 32 33 CONECT 4 3 5 34 35 CONECT 5 7 6 4 36 CONECT 6 5 37 CONECT 7 5 9 29 8 CONECT 8 7 38 39 40 CONECT 9 7 10 41 42 CONECT 10 11 9 43 44 CONECT 11 12 16 10 45 CONECT 12 11 13 14 15 CONECT 13 12 46 47 48 CONECT 14 12 49 50 51 CONECT 15 12 52 CONECT 16 17 29 11 53 CONECT 17 16 18 CONECT 18 19 27 17 54 CONECT 19 20 18 CONECT 20 23 19 21 55 CONECT 21 20 22 56 57 CONECT 22 21 58 CONECT 23 25 20 24 59 CONECT 24 23 60 CONECT 25 27 23 26 61 CONECT 26 25 62 CONECT 27 25 18 28 63 CONECT 28 27 64 CONECT 29 2 16 7 65 CONECT 30 1 CONECT 31 1 CONECT 32 3 CONECT 33 3 CONECT 34 4 CONECT 35 4 CONECT 36 5 CONECT 37 6 CONECT 38 8 CONECT 39 8 CONECT 40 8 CONECT 41 9 CONECT 42 9 CONECT 43 10 CONECT 44 10 CONECT 45 11 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 16 CONECT 54 18 CONECT 55 20 CONECT 56 21 CONECT 57 21 CONECT 58 22 CONECT 59 23 CONECT 60 24 CONECT 61 25 CONECT 62 26 CONECT 63 27 CONECT 64 28 CONECT 65 29 MASTER 0 0 0 0 0 0 0 0 65 0 134 0 END SMILES for NP0025795 (Dictamnoside H)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]3([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([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 NP0025795 (Dictamnoside H)InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21-/m1/s1 3D Structure for NP0025795 (Dictamnoside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H36O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 416.5110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 416.24102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5S,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-decahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5S,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-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@]3([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([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/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KQYUGTYAOSWTGY-SNMGCPMDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10213874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21592244 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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