Marvin 04161314212D 32 33 0 0 0 0 999 V2000 2.1237 -6.3933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8449 -5.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -5.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5576 -4.7384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8449 -5.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1237 -4.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -5.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -7.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -5.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5597 -6.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7348 -7.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 -7.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -6.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -8.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -4.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7077 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 -4.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -5.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 -5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8499 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1385 -5.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -3.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -5.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -5.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -5.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -6.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -3.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -2.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 -3.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 1 1 0 0 0 0 6 5 1 0 0 0 0 1 2 1 0 0 0 0 1 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 3 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 6 24 2 0 0 0 0 5 25 1 0 0 0 0 5 26 1 6 0 0 0 10 27 1 6 0 0 0 11 28 1 1 0 0 0 4 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEBI:66621 > neurolenin B > A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. > 3 > (3aS,4S,5R,6S,8Z,10R,11aR)-5-(acetyloxy)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-4-yl 3-methylbutanoate > C22H30O8 > 422.46880 > 422.19407 > 0 > [H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2 > InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1 > UVRIFAYGSSDVER-MBZNIOTRSA-N > 9163718 > 10479310; 12116880 $$$$