52931510 CDK 1106202311 47 52 0 0 0 0 0 0 0 0999 V2000 5.6654 -2.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 4.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -2.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -3.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -4.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -3.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -4.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -3.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -2.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 2.8218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4055 2.4121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4087 1.5871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6958 1.1718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6859 0.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9766 2.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 3.6242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9798 1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 4.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.4656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5589 5.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.7031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9508 -3.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -3.9406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -3.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -3.5281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8075 -2.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -3.9406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8087 -3.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -2.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -2.7031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0943 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 2.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 1.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 0.8189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31 1 1 1 0 0 0 33 1 1 1 0 0 0 2 30 2 0 0 0 0 3 33 1 0 0 0 0 3 36 1 0 0 0 0 4 34 1 0 0 0 0 38 4 1 6 0 0 0 35 5 1 1 0 0 0 37 6 1 6 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 39 1 0 0 0 0 40 9 1 6 0 0 0 10 41 1 0 0 0 0 43 11 1 6 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 6 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 46 1 1 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 6 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 16 27 1 1 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 1 0 0 0 20 21 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M END > CHEBI:166783 > Spongipregnoloside A > 2 > 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone > C33H52O11 > 624.768 > 624.35096 > 0 > O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)CO > InChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-29(27(39)25(37)23(14-34)43-31)44-30-28(40)26(38)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16?,18-,19-,20+,21-,22-,23?,24-,25+,26?,27-,28-,29?,30-,31+,32-,33+/m0/s1 > RNGPDKGOULTCGD-KVQIRICTSA-N > LMST02030217 $$$$