Showing NP-Card for 15-hydroxybisabolol oxide A glycoside (NP0043726)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:03:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 15-hydroxybisabolol oxide A glycoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 15-hydroxybisabolol oxide A glycoside is found in Matricaria chamomilla. It was first documented in 2013 (Avonto, C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043726 (15-hydroxybisabolol oxide A glycoside)Mrv1652306212103033D 65 67 0 0 0 0 999 V2000 2.3058 0.5423 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -0.7964 0.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3257 -1.7440 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -1.2528 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -2.2862 -1.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2414 -3.6723 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.1866 -2.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0784 -2.5841 -3.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2071 -2.2827 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.4767 -5.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -1.2161 -6.9937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3668 -1.7193 -7.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -0.7622 -4.8251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3501 -0.7788 -3.2963 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7344 -2.1177 -0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7804 -1.7946 0.8347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0902 -0.5740 1.1366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4757 0.5672 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 1.2627 1.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8621 1.8748 2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 2.5963 3.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1285 3.1320 4.4286 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 3.6713 5.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 3.7420 2.3448 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4204 4.4530 3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 3.1750 1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5447 4.2620 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 2.3337 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7089 1.7391 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.3880 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.0296 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.2331 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -2.0238 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.2754 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -2.6715 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -4.4672 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -3.9168 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -3.7262 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -2.8924 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -3.6622 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.0779 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -2.7615 -5.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -1.7013 -7.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -0.1428 -7.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -2.6348 -7.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.2293 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.2831 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.0564 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.4192 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -3.0207 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -1.3045 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.6564 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.6050 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.3918 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 0.5540 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.9108 3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 3.9049 4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 2.3273 4.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 4.2196 4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 4.4679 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 5.0136 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 2.5819 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 3.8600 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 2.9797 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 1.1581 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 10 9 2 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 7 14 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 5 15 1 0 0 0 0 4 2 1 0 0 0 0 2 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 13 10 1 0 0 0 0 5 6 1 6 0 0 0 19 28 1 0 0 0 0 2 1 1 6 0 0 0 17 18 1 0 0 0 0 28 26 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 26 24 1 0 0 0 0 7 39 1 6 0 0 0 24 21 1 0 0 0 0 11 12 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 19 55 1 1 0 0 0 24 60 1 6 0 0 0 25 61 1 0 0 0 0 26 62 1 1 0 0 0 27 63 1 0 0 0 0 28 64 1 6 0 0 0 29 65 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 21 56 1 1 0 0 0 23 59 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 9 42 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 17 54 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 12 45 1 0 0 0 0 M END 3D MOL for NP0043726 (15-hydroxybisabolol oxide A glycoside)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 2.3058 0.5423 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -0.7964 0.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3257 -1.7440 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -1.2528 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -2.2862 -1.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2414 -3.6723 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.1866 -2.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0784 -2.5841 -3.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -2.2827 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.4767 -5.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -1.2161 -6.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -1.7193 -7.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -0.7622 -4.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -0.7788 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.1177 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -1.7946 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -0.5740 1.1366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4757 0.5672 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 1.2627 1.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8621 1.8748 2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 2.5963 3.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1285 3.1320 4.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 3.6713 5.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 3.7420 2.3448 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4204 4.4530 3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 3.1750 1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5447 4.2620 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 2.3337 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7089 1.7391 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.3880 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.0296 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.2331 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -2.0238 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.2754 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -2.6715 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -4.4672 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -3.9168 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -3.7262 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -2.8924 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -3.6622 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.0779 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -2.7615 -5.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -1.7013 -7.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -0.1428 -7.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -2.6348 -7.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.2293 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.2831 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.0564 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.4192 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -3.0207 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -1.3045 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.6564 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.6050 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.3918 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 0.5540 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.9108 3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 3.9049 4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 2.3273 4.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 4.2196 4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 4.4679 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 5.0136 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 2.5819 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 3.8600 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 2.9797 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 1.1581 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 20 19 1 0 10 9 2 0 9 8 1 0 8 7 1 0 7 14 1 0 7 5 1 0 5 4 1 0 24 25 1 0 26 27 1 0 28 29 1 0 5 15 1 0 4 2 1 0 2 17 1 0 17 16 1 0 16 15 1 0 22 23 1 0 10 11 1 0 13 10 1 0 5 6 1 6 19 28 1 0 2 1 1 6 17 18 1 0 28 26 1 0 2 3 1 0 13 14 1 0 26 24 1 0 7 39 1 6 24 21 1 0 11 12 1 0 21 22 1 0 19 18 1 0 19 55 1 1 24 60 1 6 25 61 1 0 26 62 1 1 27 63 1 0 28 64 1 6 29 65 1 0 22 57 1 0 22 58 1 0 21 56 1 1 23 59 1 0 13 46 1 0 13 47 1 0 9 42 1 0 8 40 1 0 8 41 1 0 14 48 1 0 14 49 1 0 17 54 1 1 16 52 1 0 16 53 1 0 15 50 1 0 15 51 1 0 11 43 1 0 11 44 1 0 6 36 1 0 6 37 1 0 6 38 1 0 1 30 1 0 1 31 1 0 1 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 12 45 1 0 M END 3D SDF for NP0043726 (15-hydroxybisabolol oxide A glycoside)Mrv1652306212103033D 65 67 0 0 0 0 999 V2000 2.3058 0.5423 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -0.7964 0.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3257 -1.7440 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -1.2528 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -2.2862 -1.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2414 -3.6723 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.1866 -2.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0784 -2.5841 -3.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2071 -2.2827 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.4767 -5.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -1.2161 -6.9937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3668 -1.7193 -7.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -0.7622 -4.8251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3501 -0.7788 -3.2963 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7344 -2.1177 -0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7804 -1.7946 0.8347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0902 -0.5740 1.1366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4757 0.5672 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 1.2627 1.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8621 1.8748 2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 2.5963 3.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1285 3.1320 4.4286 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 3.6713 5.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 3.7420 2.3448 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4204 4.4530 3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 3.1750 1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5447 4.2620 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 2.3337 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7089 1.7391 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.3880 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.0296 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.2331 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -2.0238 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.2754 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -2.6715 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -4.4672 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -3.9168 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -3.7262 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -2.8924 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -3.6622 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.0779 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -2.7615 -5.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -1.7013 -7.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -0.1428 -7.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -2.6348 -7.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.2293 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.2831 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.0564 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.4192 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -3.0207 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -1.3045 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.6564 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.6050 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.3918 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 0.5540 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.9108 3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 3.9049 4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 2.3273 4.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 4.2196 4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 4.4679 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 5.0136 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 2.5819 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 3.8600 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 2.9797 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 1.1581 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 10 9 2 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 7 14 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 5 15 1 0 0 0 0 4 2 1 0 0 0 0 2 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 13 10 1 0 0 0 0 5 6 1 6 0 0 0 19 28 1 0 0 0 0 2 1 1 6 0 0 0 17 18 1 0 0 0 0 28 26 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 26 24 1 0 0 0 0 7 39 1 6 0 0 0 24 21 1 0 0 0 0 11 12 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 19 55 1 1 0 0 0 24 60 1 6 0 0 0 25 61 1 0 0 0 0 26 62 1 1 0 0 0 27 63 1 0 0 0 0 28 64 1 6 0 0 0 29 65 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 21 56 1 1 0 0 0 23 59 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 9 42 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 17 54 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 12 45 1 0 0 0 0 M END > <DATABASE_ID> NP0043726 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C([H])C([H])([H])[C@]([H])(C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C21H36O8/c1-20(2)15(28-19-18(26)17(25)16(24)14(11-23)27-19)8-9-21(3,29-20)13-6-4-12(10-22)5-7-13/h4,13-19,22-26H,5-11H2,1-3H3/t13-,14+,15+,16+,17-,18+,19-,21+/m1/s1 > <INCHI_KEY> CRBXWJUDXHHIDC-MUAXWHSISA-N > <FORMULA> C21H36O8 > <MOLECULAR_WEIGHT> 416.511 > <EXACT_MASS> 416.241018119 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 44.88940347380398 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(3S,6S)-6-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-2,2,6-trimethyloxan-3-yl]oxy}oxane-3,4,5-triol > <ALOGPS_LOGP> 0.68 > <JCHEM_LOGP> -0.11837652799999993 > <ALOGPS_LOGS> -2.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.200040184881292 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.210432892379936 > <JCHEM_PKA_STRONGEST_BASIC> -1.980789177152599 > <JCHEM_POLAR_SURFACE_AREA> 128.84 > <JCHEM_REFRACTIVITY> 105.21300000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.70e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(3S,6S)-6-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-2,2,6-trimethyloxan-3-yl]oxy}oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043726 (15-hydroxybisabolol oxide A glycoside)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 2.3058 0.5423 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -0.7964 0.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3257 -1.7440 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -1.2528 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -2.2862 -1.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2414 -3.6723 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.1866 -2.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0784 -2.5841 -3.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -2.2827 -4.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.4767 -5.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -1.2161 -6.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -1.7193 -7.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -0.7622 -4.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -0.7788 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.1177 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -1.7946 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -0.5740 1.1366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4757 0.5672 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 1.2627 1.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8621 1.8748 2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 2.5963 3.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1285 3.1320 4.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 3.6713 5.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 3.7420 2.3448 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4204 4.4530 3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 3.1750 1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5447 4.2620 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 2.3337 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7089 1.7391 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.3880 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.0296 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.2331 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -2.0238 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.2754 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -2.6715 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -4.4672 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -3.9168 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -3.7262 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -2.8924 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -3.6622 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.0779 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -2.7615 -5.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -1.7013 -7.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -0.1428 -7.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -2.6348 -7.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.2293 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.2831 -5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.0564 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.4192 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -3.0207 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -1.3045 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.6564 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.6050 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.3918 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 0.5540 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.9108 3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 3.9049 4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 2.3273 4.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 4.2196 4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 4.4679 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 5.0136 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 2.5819 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 3.8600 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 2.9797 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 1.1581 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 20 19 1 0 10 9 2 0 9 8 1 0 8 7 1 0 7 14 1 0 7 5 1 0 5 4 1 0 24 25 1 0 26 27 1 0 28 29 1 0 5 15 1 0 4 2 1 0 2 17 1 0 17 16 1 0 16 15 1 0 22 23 1 0 10 11 1 0 13 10 1 0 5 6 1 6 19 28 1 0 2 1 1 6 17 18 1 0 28 26 1 0 2 3 1 0 13 14 1 0 26 24 1 0 7 39 1 6 24 21 1 0 11 12 1 0 21 22 1 0 19 18 1 0 19 55 1 1 24 60 1 6 25 61 1 0 26 62 1 1 27 63 1 0 28 64 1 6 29 65 1 0 22 57 1 0 22 58 1 0 21 56 1 1 23 59 1 0 13 46 1 0 13 47 1 0 9 42 1 0 8 40 1 0 8 41 1 0 14 48 1 0 14 49 1 0 17 54 1 1 16 52 1 0 16 53 1 0 15 50 1 0 15 51 1 0 11 43 1 0 11 44 1 0 6 36 1 0 6 37 1 0 6 38 1 0 1 30 1 0 1 31 1 0 1 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 12 45 1 0 M END PDB for NP0043726 (15-hydroxybisabolol oxide A glycoside)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 2.306 0.542 0.604 0.00 0.00 C+0 HETATM 2 C UNK 0 1.541 -0.796 0.625 0.00 0.00 C+0 HETATM 3 C UNK 0 2.326 -1.744 1.546 0.00 0.00 C+0 HETATM 4 O UNK 0 1.585 -1.253 -0.736 0.00 0.00 O+0 HETATM 5 C UNK 0 0.706 -2.286 -1.195 0.00 0.00 C+0 HETATM 6 C UNK 0 1.241 -3.672 -0.780 0.00 0.00 C+0 HETATM 7 C UNK 0 0.710 -2.187 -2.769 0.00 0.00 C+0 HETATM 8 C UNK 0 2.078 -2.584 -3.381 0.00 0.00 C+0 HETATM 9 C UNK 0 2.207 -2.283 -4.848 0.00 0.00 C+0 HETATM 10 C UNK 0 1.367 -1.477 -5.521 0.00 0.00 C+0 HETATM 11 C UNK 0 1.511 -1.216 -6.994 0.00 0.00 C+0 HETATM 12 O UNK 0 0.367 -1.719 -7.667 0.00 0.00 O+0 HETATM 13 C UNK 0 0.238 -0.762 -4.825 0.00 0.00 C+0 HETATM 14 C UNK 0 0.350 -0.779 -3.296 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.734 -2.118 -0.656 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.780 -1.795 0.835 0.00 0.00 C+0 HETATM 17 C UNK 0 0.090 -0.574 1.137 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.476 0.567 0.466 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.459 1.263 1.236 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.862 1.875 2.379 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.819 2.596 3.167 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.129 3.132 4.429 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.063 3.671 5.358 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.434 3.742 2.345 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.420 4.453 3.101 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.071 3.175 1.075 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.545 4.262 0.266 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.058 2.334 0.305 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.709 1.739 -0.829 0.00 0.00 O+0 HETATM 30 H UNK 0 3.350 0.388 0.307 0.00 0.00 H+0 HETATM 31 H UNK 0 2.295 1.030 1.585 0.00 0.00 H+0 HETATM 32 H UNK 0 1.884 1.233 -0.135 0.00 0.00 H+0 HETATM 33 H UNK 0 3.283 -2.024 1.092 0.00 0.00 H+0 HETATM 34 H UNK 0 2.526 -1.275 2.516 0.00 0.00 H+0 HETATM 35 H UNK 0 1.791 -2.672 1.754 0.00 0.00 H+0 HETATM 36 H UNK 0 0.792 -4.467 -1.386 0.00 0.00 H+0 HETATM 37 H UNK 0 1.010 -3.917 0.259 0.00 0.00 H+0 HETATM 38 H UNK 0 2.331 -3.726 -0.876 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.043 -2.892 -3.150 0.00 0.00 H+0 HETATM 40 H UNK 0 2.231 -3.662 -3.255 0.00 0.00 H+0 HETATM 41 H UNK 0 2.899 -2.078 -2.859 0.00 0.00 H+0 HETATM 42 H UNK 0 3.037 -2.761 -5.364 0.00 0.00 H+0 HETATM 43 H UNK 0 2.397 -1.701 -7.416 0.00 0.00 H+0 HETATM 44 H UNK 0 1.591 -0.143 -7.192 0.00 0.00 H+0 HETATM 45 H UNK 0 0.249 -2.635 -7.361 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.709 -1.229 -5.122 0.00 0.00 H+0 HETATM 47 H UNK 0 0.199 0.283 -5.155 0.00 0.00 H+0 HETATM 48 H UNK 0 1.116 -0.056 -2.986 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.599 -0.419 -2.890 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.324 -3.021 -0.858 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.253 -1.305 -1.171 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.456 -2.656 1.426 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.823 -1.605 1.113 0.00 0.00 H+0 HETATM 54 H UNK 0 0.117 -0.392 2.218 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.236 0.554 1.547 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.614 1.911 3.491 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.394 3.905 4.177 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.580 2.327 4.929 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.694 4.220 4.843 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.659 4.468 2.066 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.885 5.014 2.443 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.960 2.582 1.323 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.763 3.860 -0.601 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.267 2.980 -0.096 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.032 1.158 -1.232 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 4 17 1 3 CONECT 3 2 33 34 35 CONECT 4 5 2 CONECT 5 7 4 15 6 CONECT 6 5 36 37 38 CONECT 7 8 14 5 39 CONECT 8 9 7 40 41 CONECT 9 10 8 42 CONECT 10 9 11 13 CONECT 11 10 12 43 44 CONECT 12 11 45 CONECT 13 10 14 46 47 CONECT 14 7 13 48 49 CONECT 15 5 16 50 51 CONECT 16 17 15 52 53 CONECT 17 2 16 18 54 CONECT 18 17 19 CONECT 19 20 28 18 55 CONECT 20 21 19 CONECT 21 20 24 22 56 CONECT 22 23 21 57 58 CONECT 23 22 59 CONECT 24 25 26 21 60 CONECT 25 24 61 CONECT 26 27 28 24 62 CONECT 27 26 63 CONECT 28 29 19 26 64 CONECT 29 28 65 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 3 CONECT 34 3 CONECT 35 3 CONECT 36 6 CONECT 37 6 CONECT 38 6 CONECT 39 7 CONECT 40 8 CONECT 41 8 CONECT 42 9 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 16 CONECT 53 16 CONECT 54 17 CONECT 55 19 CONECT 56 21 CONECT 57 22 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 NP0043726 (15-hydroxybisabolol oxide A glycoside)[H]OC([H])([H])C1=C([H])C([H])([H])[C@]([H])(C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])C1([H])[H])C([H])([H])[H] INCHI for NP0043726 (15-hydroxybisabolol oxide A glycoside)InChI=1S/C21H36O8/c1-20(2)15(28-19-18(26)17(25)16(24)14(11-23)27-19)8-9-21(3,29-20)13-6-4-12(10-22)5-7-13/h4,13-19,22-26H,5-11H2,1-3H3/t13-,14+,15+,16+,17-,18+,19-,21+/m1/s1 3D Structure for NP0043726 (15-hydroxybisabolol oxide A glycoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H36O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 416.5110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 416.24102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(3S,6S)-6-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-2,2,6-trimethyloxan-3-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(3S,6S)-6-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-2,2,6-trimethyloxan-3-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C1=C([H])C([H])([H])[C@]([H])(C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H36O8/c1-20(2)15(28-19-18(26)17(25)16(24)14(11-23)27-19)8-9-21(3,29-20)13-6-4-12(10-22)5-7-13/h4,13-19,22-26H,5-11H2,1-3H3/t13-,14+,15+,16+,17-,18+,19-,21+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CRBXWJUDXHHIDC-MUAXWHSISA-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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