Showing NP-Card for Chikusetsusaponin VI (NP0085537)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 06:02:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 06:02:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085537 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chikusetsusaponin VI | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chikusetsusaponin VI belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Chikusetsusaponin VI is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, chikusetsusaponin VI has been detected, but not quantified in, tea. Chikusetsusaponin VI is found in Panax pseudo-ginseng var. angustatus and Panax pseudoginseng. It was first documented in 2000 (PMID: 11413487). This could make chikusetsusaponin VI a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085537 (Chikusetsusaponin VI)Mrv0541 05061305062D 86 94 0 0 0 0 999 V2000 -2.0939 3.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 2.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 4.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3875 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 4.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9193 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 6.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6739 3.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 4.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6390 2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 7.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 4.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 7.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 2.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 6.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 6.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0178 4.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7314 1.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 2.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 7.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 4.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 5.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 8.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 3.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 4.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 2.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 2.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 7.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 1.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 2.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5754 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4829 1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 5.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 5.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 3.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 3.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 0.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 2.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 24 1 1 0 0 0 0 24 2 1 0 0 0 0 24 10 2 0 0 0 0 25 11 1 0 0 0 0 26 18 1 0 0 0 0 27 21 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 23 1 0 0 0 0 31 22 1 0 0 0 0 32 12 1 0 0 0 0 33 18 1 0 0 0 0 34 13 1 0 0 0 0 35 25 1 0 0 0 0 35 26 1 0 0 0 0 36 27 1 0 0 0 0 37 28 1 0 0 0 0 38 29 1 0 0 0 0 39 30 1 0 0 0 0 40 31 1 0 0 0 0 41 37 1 0 0 0 0 42 38 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 36 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 50 45 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 54 49 1 0 0 0 0 55 3 1 0 0 0 0 55 4 1 0 0 0 0 55 32 1 0 0 0 0 55 34 1 0 0 0 0 56 5 1 0 0 0 0 56 15 1 0 0 0 0 56 32 1 0 0 0 0 56 33 1 0 0 0 0 57 6 1 0 0 0 0 57 17 1 0 0 0 0 57 33 1 0 0 0 0 58 7 1 0 0 0 0 58 16 1 0 0 0 0 58 35 1 0 0 0 0 58 57 1 0 0 0 0 59 8 1 0 0 0 0 59 14 1 0 0 0 0 59 25 1 0 0 0 0 60 19 1 0 0 0 0 61 20 1 0 0 0 0 62 26 1 0 0 0 0 63 27 1 0 0 0 0 64 36 1 0 0 0 0 65 37 1 0 0 0 0 66 38 1 0 0 0 0 67 39 1 0 0 0 0 68 40 1 0 0 0 0 69 41 1 0 0 0 0 70 42 1 0 0 0 0 71 43 1 0 0 0 0 72 44 1 0 0 0 0 73 45 1 0 0 0 0 74 46 1 0 0 0 0 75 47 1 0 0 0 0 76 48 1 0 0 0 0 77 21 1 0 0 0 0 77 50 1 0 0 0 0 78 22 1 0 0 0 0 78 50 1 0 0 0 0 79 23 1 0 0 0 0 79 51 1 0 0 0 0 80 28 1 0 0 0 0 80 51 1 0 0 0 0 81 29 1 0 0 0 0 81 52 1 0 0 0 0 82 30 1 0 0 0 0 82 53 1 0 0 0 0 83 31 1 0 0 0 0 83 54 1 0 0 0 0 84 34 1 0 0 0 0 84 54 1 0 0 0 0 85 49 1 0 0 0 0 85 52 1 0 0 0 0 86 53 1 0 0 0 0 86 59 1 0 0 0 0 M END 3D MOL for NP0085537 (Chikusetsusaponin VI)RDKit 3D 186194 0 0 0 0 0 0 0 0999 V2000 6.1293 -1.8610 -6.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -0.6922 -5.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -0.2463 -6.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -0.0678 -4.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 1.0879 -4.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 1.1128 -2.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.9980 -1.4395 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9544 2.2160 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -0.0637 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 -0.5388 -1.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7126 -0.4397 -0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 -1.3589 0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1581 -1.8653 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9269 -0.7550 1.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2564 -1.0051 1.3884 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6886 -0.6462 2.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2066 0.6358 2.7234 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5845 0.8793 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 2.1438 4.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4824 0.8062 1.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5061 2.1024 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5111 -0.1307 0.7422 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0773 -1.3530 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0531 -0.2960 0.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0575 -1.0925 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 -2.4729 0.6351 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3541 -3.5666 1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 -2.9615 -0.7064 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8613 -4.2388 -1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 -1.9634 -1.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8128 -2.3340 -2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.3958 -0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3591 1.3165 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 1.9037 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 1.4335 0.8546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2934 2.6862 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.7326 -0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4931 -0.7290 -0.3185 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3933 -1.4023 0.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -1.2334 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -0.1554 0.5007 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1711 -0.5955 0.7906 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2803 -1.8715 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -0.7991 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 0.1974 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 0.0393 0.3525 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0810 0.8865 -0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 0.1629 -0.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6713 0.5161 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8410 1.8699 -1.8224 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6874 2.0804 -3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9486 1.4669 -2.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7252 1.6612 -4.0462 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0703 0.4048 -4.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3956 -0.3825 -3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6528 0.1405 -2.7469 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7373 -0.0974 -3.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5412 1.6054 -2.4134 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8213 2.0655 -2.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9999 2.3488 -3.6148 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9439 2.2452 -4.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3009 2.6390 -0.6614 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5827 3.1672 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4086 1.9453 0.6538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6165 2.2831 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3070 0.4464 0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0069 -0.0820 1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0280 -0.9608 2.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5393 -2.2483 2.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4525 -3.1867 2.7368 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5198 -3.3406 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0120 -3.7187 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1048 -2.8044 4.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9553 -3.8509 4.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4470 -1.5329 4.5471 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0624 -1.8018 4.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6150 -0.4514 3.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9815 -0.2234 3.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 0.4663 1.6164 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8341 -0.3140 2.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 1.9178 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 0.5393 1.4831 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2047 0.8533 2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 1.5092 2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 0.5560 1.5744 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5515 -0.3739 2.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 -2.7005 -5.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 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0 0 0 0 13.6598 2.1718 5.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3908 0.6756 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9615 2.6758 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0604 0.3036 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9319 -1.5054 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6307 0.6884 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5065 -0.7297 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 -2.2321 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4096 -3.3862 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -3.1468 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -4.7276 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 -2.0088 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4334 -1.5746 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 2.4932 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 1.9872 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 0.3387 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 3.0237 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 1.6988 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 2.5459 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 3.5276 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 3.0745 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 1.0570 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -1.1289 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -2.3506 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -1.5042 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -2.1646 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 0.5692 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -2.6968 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -2.1767 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -1.8600 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -1.8153 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -0.7299 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -0.1468 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 1.2215 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 -1.0116 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 -0.9224 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 2.2603 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8387 3.1551 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2354 1.6356 -3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1852 2.2486 -4.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5991 -1.3993 -3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -0.4538 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7855 -0.4146 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8338 -1.0622 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8262 1.7098 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8892 2.1588 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7668 3.4054 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7242 1.4164 -5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 3.5642 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7983 3.8856 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6225 2.2915 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4932 3.0684 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2743 0.0806 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7781 -0.9624 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 -4.1974 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1170 -2.4277 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2408 -4.1397 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7427 -3.8005 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1970 -2.6421 3.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8135 -4.3248 5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8597 -1.2079 5.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9721 -2.7570 4.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1338 0.4987 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0965 0.1062 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 -1.1094 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -0.7551 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 0.2795 3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 2.3384 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6048 1.9646 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 2.5774 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 1.4371 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -0.0189 3.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 1.5840 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 1.7247 3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 2.4530 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.3085 3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.2582 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -1.4666 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 12 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 7 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 1 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 50 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 46 79 1 0 79 80 1 1 79 81 1 0 79 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 1 30 10 1 0 37 32 1 0 85 41 1 0 24 15 1 0 85 35 1 0 82 42 1 0 66 48 1 0 77 68 1 0 60 53 1 0 1 87 1 0 1 88 1 0 1 89 1 0 3 90 1 0 3 91 1 0 3 92 1 0 4 93 1 0 5 94 1 0 5 95 1 0 6 96 1 0 6 97 1 0 8 98 1 0 8 99 1 0 8100 1 0 10101 1 6 12102 1 1 13103 1 0 13104 1 0 15105 1 6 17106 1 6 18107 1 0 18108 1 0 19109 1 0 20110 1 1 21111 1 0 22112 1 6 23113 1 0 24114 1 6 25115 1 0 26116 1 1 27117 1 0 28118 1 1 29119 1 0 30120 1 6 31121 1 0 32122 1 6 33123 1 0 33124 1 0 34125 1 0 34126 1 0 36127 1 0 36128 1 0 36129 1 0 37130 1 6 38131 1 6 39132 1 0 40133 1 0 40134 1 0 41135 1 6 43136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 46143 1 1 48144 1 6 50145 1 6 51146 1 0 51147 1 0 53148 1 6 55149 1 0 55150 1 0 56151 1 1 57152 1 0 58153 1 1 59154 1 0 60155 1 1 61156 1 0 62157 1 1 63158 1 0 64159 1 1 65160 1 0 66161 1 6 68162 1 6 70163 1 1 71164 1 0 71165 1 0 72166 1 0 73167 1 6 74168 1 0 75169 1 1 76170 1 0 77171 1 1 78172 1 0 80173 1 0 80174 1 0 80175 1 0 81176 1 0 81177 1 0 81178 1 0 82179 1 6 83180 1 0 83181 1 0 84182 1 0 84183 1 0 86184 1 0 86185 1 0 86186 1 0 M END 3D SDF for NP0085537 (Chikusetsusaponin VI)Mrv0541 05061305062D 86 94 0 0 0 0 999 V2000 -2.0939 3.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 2.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 4.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3875 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 4.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9193 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 6.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6739 3.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 4.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6390 2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 7.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 4.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 7.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 2.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 6.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 6.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0178 4.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7314 1.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 2.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 7.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 4.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 5.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 8.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 3.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 4.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 2.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 2.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 7.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 1.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 2.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5754 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4829 1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 5.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 5.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 3.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 3.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 0.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 2.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 24 1 1 0 0 0 0 24 2 1 0 0 0 0 24 10 2 0 0 0 0 25 11 1 0 0 0 0 26 18 1 0 0 0 0 27 21 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 23 1 0 0 0 0 31 22 1 0 0 0 0 32 12 1 0 0 0 0 33 18 1 0 0 0 0 34 13 1 0 0 0 0 35 25 1 0 0 0 0 35 26 1 0 0 0 0 36 27 1 0 0 0 0 37 28 1 0 0 0 0 38 29 1 0 0 0 0 39 30 1 0 0 0 0 40 31 1 0 0 0 0 41 37 1 0 0 0 0 42 38 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 36 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 50 45 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 54 49 1 0 0 0 0 55 3 1 0 0 0 0 55 4 1 0 0 0 0 55 32 1 0 0 0 0 55 34 1 0 0 0 0 56 5 1 0 0 0 0 56 15 1 0 0 0 0 56 32 1 0 0 0 0 56 33 1 0 0 0 0 57 6 1 0 0 0 0 57 17 1 0 0 0 0 57 33 1 0 0 0 0 58 7 1 0 0 0 0 58 16 1 0 0 0 0 58 35 1 0 0 0 0 58 57 1 0 0 0 0 59 8 1 0 0 0 0 59 14 1 0 0 0 0 59 25 1 0 0 0 0 60 19 1 0 0 0 0 61 20 1 0 0 0 0 62 26 1 0 0 0 0 63 27 1 0 0 0 0 64 36 1 0 0 0 0 65 37 1 0 0 0 0 66 38 1 0 0 0 0 67 39 1 0 0 0 0 68 40 1 0 0 0 0 69 41 1 0 0 0 0 70 42 1 0 0 0 0 71 43 1 0 0 0 0 72 44 1 0 0 0 0 73 45 1 0 0 0 0 74 46 1 0 0 0 0 75 47 1 0 0 0 0 76 48 1 0 0 0 0 77 21 1 0 0 0 0 77 50 1 0 0 0 0 78 22 1 0 0 0 0 78 50 1 0 0 0 0 79 23 1 0 0 0 0 79 51 1 0 0 0 0 80 28 1 0 0 0 0 80 51 1 0 0 0 0 81 29 1 0 0 0 0 81 52 1 0 0 0 0 82 30 1 0 0 0 0 82 53 1 0 0 0 0 83 31 1 0 0 0 0 83 54 1 0 0 0 0 84 34 1 0 0 0 0 84 54 1 0 0 0 0 85 49 1 0 0 0 0 85 52 1 0 0 0 0 86 53 1 0 0 0 0 86 59 1 0 0 0 0 M END > <DATABASE_ID> NP0085537 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C > <INCHI_IDENTIFIER> InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)39(67)30(82-53)23-79-51-46(74)41(69)37(65)28(19-60)80-51)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(85-52-47(75)42(70)38(66)29(20-61)81-52)44(72)40(68)31(83-54)22-78-50-45(73)36(64)27(63)21-77-50/h10,25-54,60-76H,9,11-23H2,1-8H3 > <INCHI_KEY> JCICPMFMVXNAOW-UHFFFAOYSA-N > <FORMULA> C59H100O27 > <MOLECULAR_WEIGHT> 1241.4091 > <EXACT_MASS> 1240.645197994 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_AVERAGE_POLARIZABILITY> 130.81571376138584 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2-{5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -0.78 > <JCHEM_LOGP> -2.6919054813333334 > <ALOGPS_LOGS> -2.80 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.086181399331377 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.676717976461555 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786130721304886 > <JCHEM_POLAR_SURFACE_AREA> 436.2100000000002 > <JCHEM_REFRACTIVITY> 293.3398999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.98e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(2-{5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0085537 (Chikusetsusaponin VI)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -3.909 6.246 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.544 3.604 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.519 -2.124 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.381 -1.452 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.487 2.489 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.509 -1.043 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.874 -1.130 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.762 2.075 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.493 4.025 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.438 5.241 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.495 0.325 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.541 -1.585 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.519 1.947 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.033 4.236 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.003 2.218 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.770 -0.539 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.025 -1.314 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.971 2.761 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.278 11.162 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.451 8.376 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 23.123 1.227 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.575 2.040 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.204 8.907 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.964 5.030 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.923 1.804 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.455 3.032 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 24.116 2.404 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.852 11.742 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.458 7.199 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.988 7.962 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.059 2.311 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.533 -0.407 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.494 1.312 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.042 0.499 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.462 1.854 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.593 3.853 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.641 13.268 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.942 7.470 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.562 8.542 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.536 3.760 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.214 13.848 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.949 6.293 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.346 7.597 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.020 4.031 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 22.077 4.124 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.999 12.903 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.472 4.844 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.557 6.071 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.028 2.854 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 21.084 2.947 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.209 11.377 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.988 4.573 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.983 5.491 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 14.551 1.405 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 11.049 -0.678 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.010 1.041 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.502 0.135 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.985 0.406 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.978 3.020 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 11.494 12.107 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 14.967 8.105 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 4.932 4.480 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 25.632 2.133 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 24.585 5.030 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 9.857 14.213 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 10.419 8.918 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 2.351 10.067 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 17.529 4.937 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 7.004 15.374 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 8.433 6.564 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -0.080 8.177 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 14.497 5.479 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 21.554 5.572 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 4.572 13.483 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 9.480 3.667 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 0.341 5.126 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 21.607 1.498 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 19.568 3.218 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 4.994 10.432 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 7.636 10.797 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 12.981 5.750 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 4.199 6.436 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 16.067 1.134 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 13.558 0.228 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 12.512 3.125 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 3.194 3.965 0.000 0.00 0.00 O+0 CONECT 1 24 CONECT 2 24 CONECT 3 55 CONECT 4 55 CONECT 5 56 CONECT 6 57 CONECT 7 58 CONECT 8 59 CONECT 9 10 14 CONECT 10 9 24 CONECT 11 16 25 CONECT 12 17 32 CONECT 13 15 34 CONECT 14 9 59 CONECT 15 13 56 CONECT 16 11 58 CONECT 17 12 57 CONECT 18 26 33 CONECT 19 28 60 CONECT 20 29 61 CONECT 21 27 77 CONECT 22 31 78 CONECT 23 30 79 CONECT 24 1 2 10 CONECT 25 11 35 59 CONECT 26 18 35 62 CONECT 27 21 36 63 CONECT 28 19 37 80 CONECT 29 20 38 81 CONECT 30 23 39 82 CONECT 31 22 40 83 CONECT 32 12 55 56 CONECT 33 18 56 57 CONECT 34 13 55 84 CONECT 35 25 26 58 CONECT 36 27 45 64 CONECT 37 28 41 65 CONECT 38 29 42 66 CONECT 39 30 43 67 CONECT 40 31 44 68 CONECT 41 37 46 69 CONECT 42 38 47 70 CONECT 43 39 48 71 CONECT 44 40 49 72 CONECT 45 36 50 73 CONECT 46 41 51 74 CONECT 47 42 52 75 CONECT 48 43 53 76 CONECT 49 44 54 85 CONECT 50 45 77 78 CONECT 51 46 79 80 CONECT 52 47 81 85 CONECT 53 48 82 86 CONECT 54 49 83 84 CONECT 55 3 4 32 34 CONECT 56 5 15 32 33 CONECT 57 6 17 33 58 CONECT 58 7 16 35 57 CONECT 59 8 14 25 86 CONECT 60 19 CONECT 61 20 CONECT 62 26 CONECT 63 27 CONECT 64 36 CONECT 65 37 CONECT 66 38 CONECT 67 39 CONECT 68 40 CONECT 69 41 CONECT 70 42 CONECT 71 43 CONECT 72 44 CONECT 73 45 CONECT 74 46 CONECT 75 47 CONECT 76 48 CONECT 77 21 50 CONECT 78 22 50 CONECT 79 23 51 CONECT 80 28 51 CONECT 81 29 52 CONECT 82 30 53 CONECT 83 31 54 CONECT 84 34 54 CONECT 85 49 52 CONECT 86 53 59 MASTER 0 0 0 0 0 0 0 0 86 0 188 0 END SMILES for NP0085537 (Chikusetsusaponin VI)CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C INCHI for NP0085537 (Chikusetsusaponin VI)InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)39(67)30(82-53)23-79-51-46(74)41(69)37(65)28(19-60)80-51)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(85-52-47(75)42(70)38(66)29(20-61)81-52)44(72)40(68)31(83-54)22-78-50-45(73)36(64)27(63)21-77-50/h10,25-54,60-76H,9,11-23H2,1-8H3 3D Structure for NP0085537 (Chikusetsusaponin VI) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C59H100O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1241.4091 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1240.64520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2-{5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(2-{5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)39(67)30(82-53)23-79-51-46(74)41(69)37(65)28(19-60)80-51)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(85-52-47(75)42(70)38(66)29(20-61)81-52)44(72)40(68)31(83-54)22-78-50-45(73)36(64)27(63)21-77-50/h10,25-54,60-76H,9,11-23H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JCICPMFMVXNAOW-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0030250 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | FDB002074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131750987 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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