Mrv0541 12181311052D 26 28 0 0 0 0 999 V2000 25.9716 -11.7856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2420 -12.1380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2484 -11.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6515 -12.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5000 -11.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1458 -11.0105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9333 -10.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7902 -10.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2885 -11.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6110 -10.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7828 -12.2790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2628 -12.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4346 -10.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7063 -13.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0526 -11.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1278 -11.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7261 -13.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5313 -13.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3267 -12.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4295 -9.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1476 -13.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3290 -14.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9633 -12.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3572 -10.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4958 -12.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8699 -10.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 10 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 2 12 1 6 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 3 2 0 0 0 0 16 11 1 0 0 0 0 17 4 2 0 0 0 0 18 14 2 0 0 0 0 11 19 1 6 0 0 0 20 8 1 0 0 0 0 21 11 1 0 0 0 0 22 14 1 0 0 0 0 1 23 1 6 0 0 0 6 24 1 1 0 0 0 5 25 1 6 0 0 0 9 26 1 1 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 16 13 1 0 0 0 0 M END > CHEBI:69341 > 6alpha-acetoxyisoinuviscolide > A sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. > 3 > (3aR,4S,4aS,5R,7aS,9aS)-5-hydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-4-yl acetate > C17H22O5 > 306.35360 > 306.14672 > 0 > CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C=C(C)[C@H]2CC[C@@](C)(O)[C@H]12 > InChI=1S/C17H22O5/c1-8-7-12-13(9(2)16(19)22-12)15(21-10(3)18)14-11(8)5-6-17(14,4)20/h7,11-15,20H,2,5-6H2,1,3-4H3/t11-,12+,13-,14+,15+,17-/m1/s1 > PLSCGWSBZMOKAA-RURKYGKJSA-N > 21894898 $$$$