Showing NP-Card for Saikosaponin D (hydrate) (NP0141231)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 22:18:52 UTC | |||||||||||||||
Updated at | 2022-06-29 22:18:52 UTC | |||||||||||||||
NP-MRD ID | NP0141231 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Saikosaponin D (hydrate) | |||||||||||||||
Description | Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-15-en-10-yl]oxy}-6-methyloxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate. | |||||||||||||||
Structure | MOL for NP0141231 (Saikosaponin D (hydrate))Mrv1652306302200182D 59 65 0 0 1 0 999 V2000 -2.4968 2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 1.4307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3891 0.6687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9305 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2653 1.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 1.3997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6685 2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 1.3783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0372 0.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 0.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4589 -0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3846 1.3676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0899 1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -0.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8408 -0.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2440 -0.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8223 -1.5222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9973 -1.5115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5942 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 -1.5436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0504 -2.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -2.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2785 -2.9832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7002 -2.2741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2971 -1.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7188 -0.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 -2.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -3.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 0.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 2.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 1.0939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5270 1.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 1.4714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2070 2.1919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3468 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 2.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -0.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 0.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8823 0.0000 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 6 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 11 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 6 0 0 0 19 20 1 0 0 0 0 16 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 1 0 0 0 25 29 1 1 0 0 0 24 30 1 1 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 36 37 1 6 0 0 0 35 38 1 1 0 0 0 34 39 1 6 0 0 0 33 40 1 1 0 0 0 40 41 1 0 0 0 0 23 42 1 6 0 0 0 13 43 1 1 0 0 0 8 44 1 1 0 0 0 3 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 2 49 1 0 0 0 0 48 50 1 6 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 45 55 1 0 0 0 0 53 56 1 0 0 0 0 47 57 1 1 0 0 0 57 58 1 0 0 0 0 3 58 1 1 0 0 0 M END 3D MOL for NP0141231 (Saikosaponin D (hydrate))RDKit 3D 126132 0 0 0 0 0 0 0 0999 V2000 5.5813 3.6370 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.4275 1.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0032 1.9059 0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 0.5769 0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5646 0.2729 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 0.1049 0.7420 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6043 1.3805 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 1.2772 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 0.2215 -0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6526 0.6456 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -1.0632 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3088 -2.2742 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 -2.3065 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -1.0184 -1.0385 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4644 -1.0681 -2.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 0.2093 -0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3826 1.3847 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 1.3398 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 0.2019 -1.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8914 -0.3115 -2.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1878 -0.7177 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6656 -0.7137 -1.0557 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0860 -0.4208 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4301 0.9947 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6235 1.5804 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5633 3.0836 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2944 1.4036 1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1843 1.0275 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8872 0.5579 -0.6830 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1395 -1.9601 -0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5602 -2.1929 0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 -2.1732 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 -0.9222 -0.4559 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7706 -0.7565 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -1.1512 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4721 -1.9154 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 -2.0141 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -2.3282 2.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -0.2849 0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6023 -1.6083 0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 0.3083 1.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9990 0.7294 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2118 0.1033 0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2936 0.9319 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4102 0.1415 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5638 1.0177 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9239 1.8760 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7853 -0.7920 -0.2766 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7948 -2.1232 0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8124 -0.6584 -1.4338 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1477 0.5099 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -0.6603 -0.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8886 -1.9571 -0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 1.3380 2.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7572 1.9413 2.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.3782 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 3.3477 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 4.4047 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 4.1516 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 2.7613 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 0.6049 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 0.2076 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 2.1897 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.8005 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 2.2574 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 0.9211 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 0.3553 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 1.7793 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 0.3755 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.0857 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -3.1728 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -2.3444 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -3.0984 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -2.6913 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -1.5710 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 -0.1069 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 -1.7954 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 0.3655 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 2.2664 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 2.1963 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3883 -1.6897 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8108 0.0353 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6471 -0.6351 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5616 -1.0875 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5013 0.9661 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4739 1.6173 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7599 3.3252 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5181 3.4080 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4784 3.6483 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1066 2.1307 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6016 0.3490 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5139 1.6282 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5460 1.8661 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 0.2809 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3085 1.3234 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6531 -2.7931 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3440 -2.7734 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 -2.9278 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 -2.6450 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 -1.1845 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 -1.3775 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8510 0.2567 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -1.4560 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -2.9650 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -1.9822 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 -1.4621 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -2.9541 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -3.1923 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 -0.2438 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -2.1671 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -0.5230 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2512 -0.7002 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 -0.4588 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4065 0.3451 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2887 1.5668 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2274 2.5792 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7936 -0.5767 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8338 -2.7371 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9778 -1.4975 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5926 0.6703 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 -0.1688 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 -1.8587 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 0.8899 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 1.3131 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 -0.1903 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -0.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29 28 1 0 28 25 1 0 25 26 1 0 25 27 1 0 25 24 1 0 24 23 1 0 22 23 1 6 22 21 1 0 21 20 1 0 19 20 1 6 19 18 1 0 18 17 2 0 17 16 1 0 16 9 1 0 9 10 1 6 9 8 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 2 54 1 0 54 55 1 0 54 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 41 39 1 0 39 40 1 0 6 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 35 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 33 1 0 33 34 1 1 33 32 1 0 32 30 1 0 30 31 1 0 22 29 1 0 30 22 1 0 19 29 1 0 33 19 1 0 14 16 1 0 11 9 1 0 39 4 1 0 52 43 1 0 56125 1 0 56126 1 0 29 95 1 6 28 93 1 0 28 94 1 0 26 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 27 92 1 0 24 85 1 0 24 86 1 0 23 83 1 0 23 84 1 0 21 81 1 0 21 82 1 0 18 80 1 0 17 79 1 0 16 78 1 1 10 67 1 0 10 68 1 0 10 69 1 0 8 65 1 0 8 66 1 0 7 63 1 0 7 64 1 0 6 62 1 1 4 61 1 1 2 60 1 1 1 57 1 0 1 58 1 0 1 59 1 0 54123 1 1 55124 1 0 41111 1 1 43112 1 1 45113 1 1 46114 1 0 46115 1 0 47116 1 0 48117 1 6 49118 1 0 50119 1 6 51120 1 0 52121 1 6 53122 1 0 39109 1 6 40110 1 0 36103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 11 70 1 1 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 15 75 1 0 15 76 1 0 15 77 1 0 34100 1 0 34101 1 0 34102 1 0 32 98 1 0 32 99 1 0 30 96 1 6 31 97 1 0 M END 3D SDF for NP0141231 (Saikosaponin D (hydrate))Mrv1652306302200182D 59 65 0 0 1 0 999 V2000 -2.4968 2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 1.4307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3891 0.6687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9305 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2653 1.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 1.3997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6685 2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 1.3783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0372 0.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 0.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4589 -0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3846 1.3676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0899 1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -0.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8408 -0.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2440 -0.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8223 -1.5222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9973 -1.5115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5942 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 -1.5436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0504 -2.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -2.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2785 -2.9832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7002 -2.2741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2971 -1.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7188 -0.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 -2.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -3.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 0.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 2.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 1.0939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5270 1.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 1.4714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2070 2.1919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3468 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 2.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -0.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 0.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8823 0.0000 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 6 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 11 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 6 0 0 0 19 20 1 0 0 0 0 16 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 1 0 0 0 25 29 1 1 0 0 0 24 30 1 1 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 36 37 1 6 0 0 0 35 38 1 1 0 0 0 34 39 1 6 0 0 0 33 40 1 1 0 0 0 40 41 1 0 0 0 0 23 42 1 6 0 0 0 13 43 1 1 0 0 0 8 44 1 1 0 0 0 3 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 2 49 1 0 0 0 0 48 50 1 6 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 45 55 1 0 0 0 0 53 56 1 0 0 0 0 47 57 1 1 0 0 0 57 58 1 0 0 0 0 3 58 1 1 0 0 0 M END > <DATABASE_ID> NP0141231 > <DATABASE_NAME> NP-MRD > <SMILES> O.[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C42H68O13.H2O/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7;/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3;1H2/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+;/m1./s1 > <INCHI_KEY> XFTRITFNKLRYQT-YSHUAJIXSA-N > <FORMULA> C42H70O14 > <MOLECULAR_WEIGHT> 799.008 > <EXACT_MASS> 798.476556934 $$$$ PDB for NP0141231 (Saikosaponin D (hydrate))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 -4.661 3.975 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.479 2.671 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.326 1.248 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.470 -0.074 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.928 -0.072 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.149 1.269 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 -2.362 2.593 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 -3.902 2.613 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.114 3.936 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.575 3.916 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.822 2.573 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 -0.069 1.229 0.000 0.00 0.00 H+0 HETATM 13 C UNK 0 -1.609 1.249 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.857 -0.094 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.683 -0.114 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.471 1.209 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.718 2.553 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.034 3.352 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.792 4.091 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 2.161 4.796 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 3.010 1.189 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 3.763 -0.154 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.303 -0.174 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.055 -1.518 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.268 -2.841 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.728 -2.821 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 2.976 -1.478 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 2.941 -4.145 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.021 -4.185 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 7.595 -1.538 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.348 -2.881 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 7.561 -4.205 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 8.313 -5.549 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.853 -5.569 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.640 -4.245 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.888 -2.901 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 10.675 -1.578 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 12.180 -4.265 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 10.606 -6.912 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 7.526 -6.872 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 8.279 -8.216 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 6.090 1.149 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.396 -0.074 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.703 4.140 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.397 2.042 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 -6.584 3.350 0.000 0.00 0.00 H+0 HETATM 47 C UNK 0 -8.767 2.747 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.853 4.092 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.247 4.122 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.587 5.446 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -10.061 1.913 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.987 0.375 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.618 -0.330 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.549 -1.556 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.145 0.629 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.572 -1.460 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.030 1.115 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.662 0.242 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 16.580 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 8 49 CONECT 3 2 4 45 58 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 13 CONECT 7 6 CONECT 8 6 2 9 44 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 13 17 CONECT 12 11 CONECT 13 11 6 14 43 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 11 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 CONECT 21 16 22 CONECT 22 21 23 27 CONECT 23 22 24 42 CONECT 24 23 25 30 CONECT 25 24 26 29 CONECT 26 25 27 28 CONECT 27 26 22 CONECT 28 26 CONECT 29 25 CONECT 30 24 31 CONECT 31 30 32 36 CONECT 32 31 33 CONECT 33 32 34 40 CONECT 34 33 35 39 CONECT 35 34 36 38 CONECT 36 35 31 37 CONECT 37 36 CONECT 38 35 CONECT 39 34 CONECT 40 33 41 CONECT 41 40 CONECT 42 23 CONECT 43 13 CONECT 44 8 CONECT 45 3 46 47 55 CONECT 46 45 CONECT 47 45 48 51 57 CONECT 48 47 49 50 CONECT 49 48 2 CONECT 50 48 CONECT 51 47 52 CONECT 52 51 53 CONECT 53 52 54 55 56 CONECT 54 53 CONECT 55 53 45 CONECT 56 53 CONECT 57 47 58 CONECT 58 57 3 MASTER 0 0 0 0 0 0 0 0 59 0 130 0 END SMILES for NP0141231 (Saikosaponin D (hydrate))O.[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@H]1O INCHI for NP0141231 (Saikosaponin D (hydrate))InChI=1S/C42H68O13.H2O/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7;/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3;1H2/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+;/m1./s1 3D Structure for NP0141231 (Saikosaponin D (hydrate)) | |||||||||||||||
Synonyms |
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Chemical Formula | C42H70O14 | |||||||||||||||
Average Mass | 799.0080 Da | |||||||||||||||
Monoisotopic Mass | 798.47656 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | O.[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@H]1O | |||||||||||||||
InChI Identifier | InChI=1S/C42H68O13.H2O/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7;/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3;1H2/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+;/m1./s1 | |||||||||||||||
InChI Key | XFTRITFNKLRYQT-YSHUAJIXSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | 103835335 | |||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||
BioCyc ID | Not Available | |||||||||||||||
BiGG ID | Not Available | |||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||
METLIN ID | Not Available | |||||||||||||||
PubChem Compound | 163336965 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |