Ketcher 06161611012D 1 1.00000 0.00000 0 38 41 0 1 0 999 V2000 7.4118 -3.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9271 -4.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5377 -5.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2922 -5.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2065 -6.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1483 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0501 -5.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0538 -6.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9492 -5.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1682 -4.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 -3.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8475 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7970 -2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0368 -1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0329 -0.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2306 -2.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -3.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9224 -4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5988 -3.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5075 -3.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8976 -4.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -3.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9118 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -1.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 -2.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 -1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1418 -3.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6455 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1427 -5.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6423 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1461 -5.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1430 -5.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6424 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1396 -7.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6432 -8.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1427 -7.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6390 -6.5364 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 2 0 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 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 1 1 0 0 0 11 28 1 1 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 38 2 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 37 38 1 0 0 0 M END > CHEBI:90280 > lactucopicrin 15-oxalate > A sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. > 3 > Lactucopicrin-15-oxalate; 15-oxalyllactucopicrin > {[(3aR,4S,9aS,9bR)-4-{[(4-hydroxyphenyl)acetyl]oxy}-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid > C25H22O10 > 482.437 > 482.12130 > 0 > O(CC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4)C(C(=O)O)=O > InChI=1S/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)/t17-,20+,21-,22-/m0/s1 > AUULYUITRYGGJX-XGARDCMYSA-N > 303130-75-8 > C00034018 $$$$