CDK 1030232203 30 32 0 0 0 0 0 0 0 0999 V2000 4.4663 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -1.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -2.2044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -0.3355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4117 -2.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -2.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5832 -3.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 0.9920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 0.8205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3722 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 1.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 2.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 1 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 10 6 1 0 0 0 0 7 11 2 0 0 0 0 12 9 1 0 0 0 0 10 13 1 6 0 0 0 14 10 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 0 0 0 0 14 17 1 6 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 7 8 1 0 0 0 0 12 14 1 0 0 0 0 25 28 1 0 0 0 0 M END > CHEBI:227423 > Kipukasin E > 2 > [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate > C19H22N2O9 > 422.390 > 422.13253 > 0 > O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](CO)[C@H]([C@H]2OC(=O)C3=C(OC)C=C(OC)C=C3C)O > InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-15(24)12(8-22)29-17(16)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1 > DOVSRUBRIYLZCI-BASLNEPJSA-N $$$$