Ketcher 09071816132D 1 1.00000 0.00000 0 30 32 0 1 0 999 V2000 21.8643 -7.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9888 -7.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9888 -8.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8643 -9.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7399 -8.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7399 -7.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6156 -7.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6156 -9.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4911 -8.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4911 -7.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7399 -9.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1131 -9.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7399 -6.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1164 -6.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1053 -6.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6253 -5.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2936 -4.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6355 -5.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9291 -4.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0998 -4.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1124 -6.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3261 -4.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8846 -4.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1245 -6.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9967 -7.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5022 -7.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0078 -7.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5134 -6.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6673 -4.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0997 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 7 10 1 0 0 0 5 8 1 0 0 0 7 6 1 0 0 0 5 11 1 1 0 0 3 12 1 6 0 0 6 13 1 6 0 0 14 15 1 0 0 0 14 16 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 17 20 1 0 0 0 17 16 1 0 0 0 16 18 1 0 0 0 18 21 2 0 0 0 17 22 2 0 0 0 19 23 1 1 0 0 7 14 1 0 0 0 7 24 1 1 0 0 25 10 1 0 0 0 10 26 1 1 0 0 25 27 2 0 0 0 27 28 1 0 0 0 23 29 1 0 0 0 20 30 1 0 0 0 M CHG 1 15 -1 M END > CHEBI:142060 > equisetin(1-) > An organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. > 3 > equisetin > (Z)-{(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]methanolate > C22H30NO4 > 372.479 > 372.21803 > -1 > C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C > InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1 > QNQBPPQLRODXET-HMHJLHGTSA-M > CPD-17992 > 15724180; 28379186; 28401214 $$$$