CDK 1030232200 28 32 0 0 0 0 0 0 0 0999 V2000 0.7144 0.0000 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 C 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 0.0000 1.2375 0.0000 O 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 2.0625 0.0000 C 0 0 1 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 0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 3.1625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 3.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 2.0625 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 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 2 0 0 0 0 17 10 1 0 0 0 0 11 18 2 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 19 23 1 0 0 0 0 24 20 1 0 0 0 0 22 25 1 6 0 0 0 22 26 1 0 0 0 0 24 27 1 1 0 0 0 24 28 1 0 0 0 0 8 11 1 0 0 0 0 12 16 1 0 0 0 0 15 19 1 0 0 0 0 21 24 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEBI:207065 > Nidurufin > 2 > (1R,17S,20S)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione > C20H16O8 > 384.340 > 384.08452 > 0 > O=C1C2=C(O)C3=C(O[C@]4(CC[C@@H]([C@@H]3O4)O)C)C=C2C(=O)C=5C1=C(O)C=C(O)C5 > InChI=1S/C20H16O8/c1-20-3-2-10(22)19(28-20)15-12(27-20)6-9-14(18(15)26)17(25)13-8(16(9)24)4-7(21)5-11(13)23/h4-6,10,19,21-23,26H,2-3H2,1H3/t10-,19-,20+/m0/s1 > JJXUKZWOMSARJK-UUADDVKTSA-N $$$$