Showing NP-Card for 24-Hydroxy-licoricesaponin A3 (NP0141218)
Record Information | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 22:18:10 UTC | |||||||||||||||
Updated at | 2022-06-29 22:18:10 UTC | |||||||||||||||
NP-MRD ID | NP0141218 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 24-Hydroxy-licoricesaponin A3 | |||||||||||||||
Description | Based on a literature review very few articles have been published on 24-Hydroxy-licoricesaponin A3. | |||||||||||||||
Structure | MOL for NP0141218 (24-Hydroxy-licoricesaponin A3)Mrv1652306302200182D 70 77 0 0 1 0 999 V2000 0.7145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -3.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -5.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -6.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 -6.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3145 -3.1086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7270 -2.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 -3.1086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 -1.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 -0.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -0.9651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 0.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -2.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 -3.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -4.5977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8833 -4.9850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9121 -5.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2125 -6.2467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4840 -5.8593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4553 -5.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -6.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -7.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -7.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 -6.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -4.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 22 25 1 1 0 0 0 21 26 1 6 0 0 0 17 27 1 6 0 0 0 17 28 1 1 0 0 0 28 29 1 0 0 0 0 16 30 1 6 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 35 37 1 1 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 34 40 1 6 0 0 0 33 41 1 1 0 0 0 32 42 1 6 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 47 49 1 1 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 46 52 1 6 0 0 0 45 53 1 1 0 0 0 44 54 1 6 0 0 0 13 55 1 6 0 0 0 5 56 1 1 0 0 0 5 57 1 6 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 59 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 60 65 1 0 0 0 0 64 66 1 6 0 0 0 66 67 1 0 0 0 0 63 68 1 1 0 0 0 62 69 1 6 0 0 0 61 70 1 1 0 0 0 M END 3D MOL for NP0141218 (24-Hydroxy-licoricesaponin A3)RDKit 3D 142149 0 0 0 0 0 0 0 0999 V2000 6.0009 1.4107 1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9398 0.5681 0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7834 -0.6501 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -1.7899 0.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 -0.5311 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 -1.6266 1.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2918 -1.5398 2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -0.9278 2.6932 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4168 0.5908 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0552 1.0837 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6770 -1.4683 1.9613 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4332 -2.3391 2.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3595 -2.2196 0.7142 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3687 -2.0045 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0552 -1.8102 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7355 -2.8034 -0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 1.2083 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 2.4372 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 2.0260 -2.1114 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9407 1.8839 -3.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 3.2092 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 2.9111 -2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 1.8329 -1.2605 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1787 2.4386 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 0.6843 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -0.4203 -2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 -0.5329 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -1.2821 -3.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 0.2707 -1.1716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6152 -0.0862 -1.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3656 0.0794 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.5719 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -1.9949 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 -1.2183 0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6831 -1.6853 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 -2.4932 0.4076 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4227 -3.8341 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1576 -4.5305 -0.6874 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3583 -5.2965 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 -5.9851 -2.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -5.1913 -1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2186 -3.7934 -1.4331 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1130 -4.7383 -1.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9832 -2.9956 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0163 -2.3720 -1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0134 -1.9791 0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5842 -1.4026 1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 -0.1588 1.2146 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3583 0.7246 2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7813 2.0332 1.8068 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9395 2.9442 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 2.5661 3.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 4.3044 2.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2123 2.2999 2.1072 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5448 3.5434 1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1016 1.2859 1.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3678 1.2964 1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4979 -0.0811 1.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3417 -1.0571 1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 0.2459 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5890 1.0042 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 0.5987 2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -0.0760 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 0.6054 0.1713 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8712 2.0960 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 2.2747 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 1.6675 -1.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3072 2.5400 -2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 0.7280 -1.6410 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5724 0.1828 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 2.2527 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 1.6616 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 0.7187 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -2.5382 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6611 -1.1564 3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4250 1.0260 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7499 1.0055 3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5896 1.8433 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3859 -0.6114 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3480 -2.4141 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3283 -3.3055 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7979 -1.1349 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2032 -0.8793 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3795 -2.6721 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 0.5396 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 1.5842 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 2.9891 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 3.0790 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 0.9898 -3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 2.7649 -3.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 1.8672 -4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 3.8924 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 3.9070 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 2.4529 -3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 3.8606 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 3.4766 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 2.5617 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 1.9426 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -1.2863 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -0.0974 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -0.8737 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 0.2380 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 0.8485 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 -1.9469 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -2.1585 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 -1.9795 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -3.0634 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -1.5946 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -2.4346 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7018 -5.3393 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -5.3849 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8149 -3.1286 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2893 -4.4638 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4292 -3.6710 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3433 -2.9168 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0798 -1.1449 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 0.2350 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6058 2.2494 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4195 4.6915 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4675 2.3183 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5246 3.6978 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1662 1.4406 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4131 1.5153 2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5042 -0.1372 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2877 -0.7366 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 0.3601 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 1.6097 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 1.8254 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 1.6795 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 0.4268 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -0.8693 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 0.3001 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 2.6094 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 2.6044 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 1.6524 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 3.3384 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 2.3814 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 2.4758 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 3.5931 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -0.0447 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 0.3068 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -0.9593 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 6 19 18 1 0 18 17 1 0 17 2 1 0 2 1 1 0 2 70 1 0 70 69 1 0 69 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 50 51 1 0 51 53 1 0 51 52 2 0 38 39 1 0 39 41 1 0 39 40 2 0 34 60 1 0 60 61 1 6 60 62 1 0 62 63 1 0 60 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 6 67 23 1 0 23 24 1 1 23 22 1 0 22 21 1 0 2 3 1 1 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 69 19 1 0 23 25 1 0 15 6 1 0 21 19 1 0 67 29 1 0 64 30 1 0 46 36 1 0 58 48 1 0 20 89 1 0 20 90 1 0 20 91 1 0 18 87 1 0 18 88 1 0 17 85 1 0 17 86 1 0 1 71 1 0 1 72 1 0 1 73 1 0 70141 1 0 70142 1 0 69140 1 6 26 99 1 0 29100 1 1 31101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 1 36109 1 1 38110 1 1 42112 1 6 43113 1 0 44114 1 1 45115 1 0 46116 1 6 48117 1 6 50118 1 6 54120 1 1 55121 1 0 56122 1 6 57123 1 0 58124 1 1 59125 1 0 53119 1 0 41111 1 0 61126 1 0 61127 1 0 61128 1 0 62129 1 0 62130 1 0 63131 1 0 64132 1 1 65133 1 0 65134 1 0 66135 1 0 66136 1 0 68137 1 0 68138 1 0 68139 1 0 24 96 1 0 24 97 1 0 24 98 1 0 22 94 1 0 22 95 1 0 21 92 1 0 21 93 1 0 6 74 1 1 8 75 1 1 9 76 1 0 9 77 1 0 10 78 1 0 11 79 1 6 12 80 1 0 13 81 1 1 14 82 1 0 15 83 1 6 16 84 1 0 M END 3D SDF for NP0141218 (24-Hydroxy-licoricesaponin A3)Mrv1652306302200182D 70 77 0 0 1 0 999 V2000 0.7145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -3.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -5.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -6.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 -6.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3145 -3.1086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7270 -2.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 -3.1086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 -1.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 -0.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -0.9651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 0.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -2.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 -3.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -4.5977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8833 -4.9850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9121 -5.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2125 -6.2467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4840 -5.8593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4553 -5.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -6.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -7.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -7.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 -6.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -4.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 22 25 1 1 0 0 0 21 26 1 6 0 0 0 17 27 1 6 0 0 0 17 28 1 1 0 0 0 28 29 1 0 0 0 0 16 30 1 6 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 35 37 1 1 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 34 40 1 6 0 0 0 33 41 1 1 0 0 0 32 42 1 6 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 47 49 1 1 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 46 52 1 6 0 0 0 45 53 1 1 0 0 0 44 54 1 6 0 0 0 13 55 1 6 0 0 0 5 56 1 1 0 0 0 5 57 1 6 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 59 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 60 65 1 0 0 0 0 64 66 1 6 0 0 0 66 67 1 0 0 0 0 63 68 1 1 0 0 0 62 69 1 6 0 0 0 61 70 1 1 0 0 0 M END > <DATABASE_ID> NP0141218 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C48H72O22/c1-43-11-12-44(2,42(64)70-39-31(58)26(53)25(52)22(17-49)65-39)16-20(43)19-15-21(51)36-45(3)9-8-24(46(4,18-50)23(45)7-10-48(36,6)47(19,5)14-13-43)66-41-35(30(57)29(56)34(68-41)38(62)63)69-40-32(59)27(54)28(55)33(67-40)37(60)61/h15,20,22-36,39-41,49-50,52-59H,7-14,16-18H2,1-6H3,(H,60,61)(H,62,63)/t20-,22+,23+,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,39-,40-,41+,43+,44-,45-,46-,47+,48+/m0/s1 > <INCHI_KEY> TZCOLOGTIORRHN-NKPQMKOQSA-N > <FORMULA> C48H72O22 > <MOLECULAR_WEIGHT> 1001.082 > <EXACT_MASS> 1000.451523958 $$$$ PDB for NP0141218 (24-Hydroxy-licoricesaponin A3)HEADER PROTEIN 30-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-JUN-22 0 HETATM 1 C UNK 0 1.334 -11.137 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.104 -9.804 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.564 -9.804 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.206 -8.470 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.564 -7.136 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.104 -7.136 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.874 -8.470 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.414 -8.470 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.184 -7.136 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.724 -7.136 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 7.494 -5.803 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.494 -8.470 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.034 -8.470 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.804 -7.136 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.344 -7.136 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 12.114 -8.470 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.344 -9.804 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.804 -9.804 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.034 -11.137 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.494 -11.137 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.724 -9.804 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.184 -9.804 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.414 -11.137 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.874 -11.137 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.954 -11.137 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.885 -11.335 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.650 -10.620 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.397 -11.343 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 12.757 -12.066 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 13.654 -8.470 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 14.424 -7.136 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.654 -5.803 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.424 -4.469 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.964 -4.469 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 16.734 -5.803 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 15.964 -7.136 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 18.274 -5.803 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 19.044 -7.136 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 19.044 -4.469 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 16.734 -3.135 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.654 -3.135 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 12.114 -5.803 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 11.344 -4.469 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.804 -4.469 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.034 -3.135 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.804 -1.802 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.344 -1.802 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 12.114 -3.135 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 12.114 -0.468 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 11.344 0.866 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 13.654 -0.468 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 9.034 -0.468 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 7.494 -3.135 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.034 -5.803 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 8.264 -7.136 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.510 -5.597 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.742 -6.320 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.689 -4.781 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -2.102 -7.043 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.156 -8.582 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.516 -9.305 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.569 -10.844 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.263 -11.660 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.904 -10.937 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.850 -9.398 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 0.402 -11.754 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 0.349 -13.293 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -2.317 -13.199 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -4.929 -11.567 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -4.822 -8.489 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 24 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 56 57 CONECT 6 5 7 CONECT 7 6 2 8 CONECT 8 7 9 22 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 21 CONECT 13 12 14 18 55 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 30 CONECT 17 16 18 27 28 CONECT 18 17 13 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 12 22 26 CONECT 22 21 8 23 25 CONECT 23 22 24 CONECT 24 23 2 CONECT 25 22 CONECT 26 21 CONECT 27 17 CONECT 28 17 29 CONECT 29 28 CONECT 30 16 31 CONECT 31 30 32 36 CONECT 32 31 33 42 CONECT 33 32 34 41 CONECT 34 33 35 40 CONECT 35 34 36 37 CONECT 36 35 31 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 34 CONECT 41 33 CONECT 42 32 43 CONECT 43 42 44 48 CONECT 44 43 45 54 CONECT 45 44 46 53 CONECT 46 45 47 52 CONECT 47 46 48 49 CONECT 48 47 43 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 46 CONECT 53 45 CONECT 54 44 CONECT 55 13 CONECT 56 5 CONECT 57 5 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 65 CONECT 61 60 62 70 CONECT 62 61 63 69 CONECT 63 62 64 68 CONECT 64 63 65 66 CONECT 65 64 60 CONECT 66 64 67 CONECT 67 66 CONECT 68 63 CONECT 69 62 CONECT 70 61 MASTER 0 0 0 0 0 0 0 0 70 0 154 0 END SMILES for NP0141218 (24-Hydroxy-licoricesaponin A3)C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0141218 (24-Hydroxy-licoricesaponin A3)InChI=1S/C48H72O22/c1-43-11-12-44(2,42(64)70-39-31(58)26(53)25(52)22(17-49)65-39)16-20(43)19-15-21(51)36-45(3)9-8-24(46(4,18-50)23(45)7-10-48(36,6)47(19,5)14-13-43)66-41-35(30(57)29(56)34(68-41)38(62)63)69-40-32(59)27(54)28(55)33(67-40)37(60)61/h15,20,22-36,39-41,49-50,52-59H,7-14,16-18H2,1-6H3,(H,60,61)(H,62,63)/t20-,22+,23+,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,39-,40-,41+,43+,44-,45-,46-,47+,48+/m0/s1 3D Structure for NP0141218 (24-Hydroxy-licoricesaponin A3) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C48H72O22 | |||||||||||||||
Average Mass | 1001.0820 Da | |||||||||||||||
Monoisotopic Mass | 1000.45152 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||
InChI Identifier | InChI=1S/C48H72O22/c1-43-11-12-44(2,42(64)70-39-31(58)26(53)25(52)22(17-49)65-39)16-20(43)19-15-21(51)36-45(3)9-8-24(46(4,18-50)23(45)7-10-48(36,6)47(19,5)14-13-43)66-41-35(30(57)29(56)34(68-41)38(62)63)69-40-32(59)27(54)28(55)33(67-40)37(60)61/h15,20,22-36,39-41,49-50,52-59H,7-14,16-18H2,1-6H3,(H,60,61)(H,62,63)/t20-,22+,23+,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,39-,40-,41+,43+,44-,45-,46-,47+,48+/m0/s1 | |||||||||||||||
InChI Key | TZCOLOGTIORRHN-NKPQMKOQSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
| |||||||||||||||
Predicted Properties |
| |||||||||||||||
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 | 114545057 | |||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||
BioCyc ID | Not Available | |||||||||||||||
BiGG ID | Not Available | |||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||
METLIN ID | Not Available | |||||||||||||||
PubChem Compound | 134715216 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |