Marvin 03201317022D 38 43 0 0 0 0 999 V2000 3.1953 -0.4132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9069 -0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 0.4078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9072 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -2.2872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4388 -3.1145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7277 -3.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -2.2872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0161 -3.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3083 -3.5288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4158 -3.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -1.8742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4154 -2.2956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4322 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -1.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1359 -1.8901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9131 -2.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -0.8185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4089 -1.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1917 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -0.1601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1647 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -0.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -2.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -1.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -2.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -4.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -3.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 -1.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 6 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 37 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 35 1 6 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 36 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 11 10 1 0 0 0 0 11 34 1 1 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 33 1 6 0 0 0 12 13 1 0 0 0 0 13 32 1 1 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 6 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 30 1 1 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 22 19 1 0 0 0 0 19 28 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 6 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 25 22 1 0 0 0 0 22 27 1 6 0 0 0 23 24 1 0 0 0 0 23 38 1 6 0 0 0 25 26 1 6 0 0 0 M END > CHEBI:72849 > agigenin > An oxaspiro compound that is (25R)-5α-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2α,3β,6β stereoisomer). > 3 > (2alpha,3beta,5alpha,6beta,25R)-spirostan-2,3,6-triol > C27H44O5 > 448.63530 > 448.31887 > 0 > [H][C@]12C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 > InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1 > FYRLHXNMINIDCB-LEGLVIAUSA-N > 55332-76-8 > 4821095 > 55332-76-8 > LMST01080015 > IND21997864 > 1028596; 22513009; 9358643 $$$$