Mrv2304 10042317462D 94103 0 0 1 0 999 V2000 4.8269 -1.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -1.8731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7151 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -2.0052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8200 -2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 -1.9143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6626 -1.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -1.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2799 -2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0999 -2.3064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7686 -3.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -3.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 -2.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1286 -3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -2.5790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9713 -1.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -3.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5915 -3.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -2.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4235 -2.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -3.0956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3853 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -2.5471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3696 -3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -2.1467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7004 -1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -2.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -2.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -2.5712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4314 -3.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -3.8127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1389 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -3.4043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5724 -3.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -2.5793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5817 -2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -2.1628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1575 -1.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9199 -2.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 -2.8803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7399 -2.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0773 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5659 -4.3005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2346 -5.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4147 -5.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3859 -4.2097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8746 -4.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -4.7835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3633 -5.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0259 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8459 -3.9371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1772 -3.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9972 -3.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3345 -4.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1545 -4.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0032 -5.3573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4919 -6.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3119 -5.9312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8232 -5.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8006 -6.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6206 -6.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -5.7495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7718 -5.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4632 -5.0848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7945 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6432 -5.1756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6386 -4.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1833 -5.4482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8520 -6.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3406 -6.8684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5207 -6.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 -6.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6493 -7.4423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4693 -7.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9580 -8.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3180 -8.1978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8067 -8.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4980 -8.2887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1667 -9.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0093 -7.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1893 -7.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 -3.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5372 -3.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2286 -2.7894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5599 -2.0339 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 4 3 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 10 1 0 0 0 0 16 17 1 1 0 0 0 18 16 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 4 1 0 0 0 0 22 23 1 1 0 0 0 24 22 1 0 0 0 0 24 2 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 1 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 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 41 38 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 45 36 1 0 0 0 0 45 46 1 1 0 0 0 28 47 1 0 0 0 0 2 47 1 0 0 0 0 13 48 1 1 0 0 0 49 48 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 52 51 1 0 0 0 0 52 53 1 1 0 0 0 53 54 1 0 0 0 0 55 52 1 0 0 0 0 55 56 1 1 0 0 0 57 56 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 60 59 1 0 0 0 0 60 61 1 6 0 0 0 61 62 1 0 0 0 0 63 60 1 0 0 0 0 63 64 1 1 0 0 0 63 65 1 0 0 0 0 65 66 1 6 0 0 0 67 66 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 71 70 1 0 0 0 0 71 72 1 6 0 0 0 73 71 1 0 0 0 0 73 74 1 1 0 0 0 73 75 1 0 0 0 0 75 67 1 0 0 0 0 75 76 1 6 0 0 0 65 77 1 0 0 0 0 77 57 1 0 0 0 0 77 78 1 1 0 0 0 79 78 1 0 0 0 0 79 80 1 1 0 0 0 79 81 1 0 0 0 0 82 81 1 0 0 0 0 82 83 1 6 0 0 0 83 84 1 0 0 0 0 85 82 1 0 0 0 0 85 86 1 1 0 0 0 85 87 1 0 0 0 0 87 88 1 6 0 0 0 87 89 1 0 0 0 0 89 79 1 0 0 0 0 89 90 1 1 0 0 0 55 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 49 1 0 0 0 0 93 94 1 6 0 0 0 M END > DB18633 > drugbank > [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@]1([H])O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O > InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/t21-,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52-,53-,54+,55+,56+/m1/s1 > FJLUJBDSFBGOPL-YOKUEUOXSA-N > C56H94O28 > 1215.34 > 1214.593162387 > 28 > 178 > 0.007962974453690496 > 126.80704404829538 > 0 > 17 > 0 > 0 > (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > -4.052661923333332 > 1 > 0 > 10 > 0 > 11.8932055219067 > 11.463368551765504 > -3.678611936691102 > 445.4400000000001 > 279.03000000000003 > 18 > 0 > (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > DB18633 > investigational > Uttroside B > .beta.-d-galactopyranoside, (3.beta.,5.alpha.,22.alpha.,25r)-26-(.beta.-d-glucopyranosyloxy)-22-hydroxyfurostan-3-yl o-.beta.-d-glucopyranosyl-(1->2)-o-(.beta.-d-xylopyranosyl-(1->3))-o-.beta.-d-glucopyranosyl-(1->4)- $$$$