Ketcher 06161614222D 1 1.00000 0.00000 0 33 36 0 1 0 999 V2000 7.4277 -4.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 -4.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9429 -4.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5536 -5.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 -6.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 -7.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 -6.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 -6.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 -7.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9650 -6.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1840 -5.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5580 -4.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8633 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8129 -2.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0526 -2.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0487 -1.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2464 -3.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 -4.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 -5.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6146 -3.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5234 -3.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9135 -5.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1576 -4.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6613 -5.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1585 -6.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6582 -5.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1618 -6.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1588 -6.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6582 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1553 -8.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6589 -9.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1585 -8.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -7.4021 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 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 1 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 6 0 0 12 21 1 1 0 0 19 22 1 1 0 0 11 23 1 1 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 33 2 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 32 33 1 0 0 0 M END > CHEBI:90283 > 11beta,13-dihydrolactucopicrin > A sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of 11β,13-dihydrolactucin. Found in chicory. > 3 > 11beta,13-Dihydrolactucopicrin; 11,13-dihydrolactucopicrin > (3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate > C23H24O7 > 412.433 > 412.15220 > 0 > OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4 > InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1 > ICJJPTZLMALYBH-ZUQDHHQASA-N > 125519-47-3 > 6670530 > C00033520 > 17226150 $$$$