Mrv0541 02231216462D 67 72 0 0 1 0 999 V2000 8.5737 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -12.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 35 34 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 1 0 0 0 33 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 28 48 1 0 0 0 0 48 49 1 1 0 0 0 26 50 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 0 0 0 0 21 52 1 0 0 0 0 52 53 1 6 0 0 0 19 54 1 0 0 0 0 54 55 1 1 0 0 0 54 56 1 0 0 0 0 14 56 1 0 0 0 0 56 57 1 1 0 0 0 12 58 1 0 0 0 0 58 59 1 6 0 0 0 58 60 1 0 0 0 0 7 60 1 0 0 0 0 60 61 1 6 0 0 0 5 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 3 66 1 0 0 0 0 66 67 1 6 0 0 0 M END > DB03198 > drugbank > OC[C@@H]1O[C@H](S[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@@H]3CO)S[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@H](O[C@@H]4CO)S[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8+,9+,10-,11+,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+/m0/s1 > InChIKey=UMAYFXWVUSVOCQ-NDTPWSGCSA-N > 28 > 99.96403410778544 > 0 > 20 > 1038.25897347 > 0 > C36H62O28S3 > 0 > (2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol > -2.85 > -10.853324989333334 > -0.63 > 1039.056 > 1 > 6 > 0 > 11.930257354152664 > 11.217179873348424 > -3.6632645246753484 > 478.4400000000001 > 217.0423000000001 > 16 > 0 > 2.43e+02 g/l > thio-maltohexaose > 0 > DB03198 > experimental > Thio-Maltohexaose $$$$