Mrv2104 03182318312D 62 69 0 0 1 0 999 V2000 6.6371 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1555 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9744 -0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 0.7057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8001 1.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9812 1.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 1.9228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6658 1.8222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3436 1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 2.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 3.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6327 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 3.2404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9950 3.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 2.4810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3504 2.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1155 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4378 1.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9412 2.2246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2635 2.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 3.6429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 3.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 4.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5927 5.0612 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 4.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 2.1240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6258 2.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -0.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0213 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 -1.0144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5110 -1.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 0.1020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8870 0.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -0.6574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5579 -1.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9828 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -0.9261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5013 -1.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1620 0.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0375 -0.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 1.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 0.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 0.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 6 0 0 0 6 5 1 1 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 9 8 1 1 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 9 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 1 0 0 0 15 13 1 0 0 0 0 15 16 1 6 0 0 0 17 15 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 1 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 2 0 0 0 0 28 21 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 1 0 0 0 4 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 2 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 32 39 1 0 0 0 0 39 40 2 0 0 0 0 41 40 1 0 0 0 0 41 42 1 1 0 0 0 43 41 1 0 0 0 0 43 44 1 0 0 0 0 44 38 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 6 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 51 58 1 1 0 0 0 50 59 1 1 0 0 0 50 60 1 0 0 0 0 60 61 1 0 0 0 0 43 61 1 6 0 0 0 61 62 2 0 0 0 0 M END > NP0351127 > NP-MRD > [H][C@@]1(CCC(C)(C)O1)[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4C(CC[C@@]5([H])C(C)(C)[C@H](CC[C@]45C)O[C@@H]4OC[C@@H](OS(=O)(=O)O[Na])[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@]2(C)CC[C@]13O > InChI=1S/C41H64O17S.Na/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5;/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51);/q;+1/p-1/t19-,20?,22-,23+,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+,37-,38+,39+,40+,41-;/m1./s1 > XPKZSKANINADOD-CWYOVFPASA-M > C41H63NaO17S > 882.99 > 882.36836602 > 14 > 123 > 92.56780908717094 > 0 > 6 > 0 > 0 > (3R,4R,5R,6S)-6-{[(2S,5R,6S,9S,10S,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl sodium sulfate > 1.0747999999999984 > 1 > 8 > 0 > 12.618209924604368 > 12.065556778056816 > -3.2550538968067158 > 246.42999999999995 > 202.31229999999996 > 8 > 0 > (3R,4R,5R,6S)-6-{[(2S,5R,6S,9S,10S,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl sodium sulfate > 0 > NP0351127 > 22R-Holothurin B $$$$