44263363 CDK 0602212313 37 41 0 0 0 0 0 0 0 0999 V2000 5.3057 4.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -2.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -3.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -4.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -3.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 1.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4087 1.7363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6859 0.4618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4055 2.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6894 2.9710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4284 0.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9798 1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 2.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0114 3.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 3.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9022 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 3.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.3164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9508 -2.5539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9508 -3.3789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2364 -3.7914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -2.5539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -3.3789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8075 -2.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 0.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 2.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 -0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 1 0 0 0 27 2 1 6 0 0 0 28 2 1 1 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 29 4 1 6 0 0 0 30 5 1 1 0 0 0 32 6 1 6 0 0 0 7 33 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 6 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 1 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 1 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 6 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 1 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 37 1 1 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 1 0 0 0 M END > CHEBI:176154 > 3-alpha-Androstanediol glucuronide > 2 > (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid > C25H40O8 > 468.587 > 468.27232 > 0 > O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C > InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,23-,24+,25+/m1/s1 > GYNWSIBKBBWJJW-PAXPDMBVSA-N > LMST05010039 $$$$