Ketcher 02131816112D 1 1.00000 0.00000 0 40 44 0 1 0 999 V2000 17.8740 -4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9586 -4.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0433 -4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0433 -5.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9586 -6.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8740 -5.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1280 -4.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2126 -4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2126 -5.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1280 -6.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3854 -4.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1280 -7.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9586 -7.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8756 -4.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7909 -4.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7063 -4.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7063 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7909 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8756 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4945 -2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8277 -5.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 -6.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4875 -6.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5437 -6.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8164 -5.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8841 -6.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1451 -5.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1956 -6.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5953 -6.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2333 -6.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2983 -7.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7696 -8.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7862 -8.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8091 -8.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3378 -7.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3211 -8.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8818 -9.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1778 -9.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1074 -8.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -7.9222 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 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 3 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 4 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 5 13 2 0 0 0 1 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 17 20 1 0 0 0 21 22 1 1 0 0 23 22 1 1 0 0 24 23 1 1 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 21 1 0 0 0 26 27 1 0 0 0 21 28 1 0 0 0 22 29 2 0 0 0 23 30 1 0 0 0 24 9 1 0 0 0 31 32 1 0 0 0 32 33 1 1 0 0 33 34 1 1 0 0 35 34 1 1 0 0 35 36 1 0 0 0 36 31 1 0 0 0 34 37 1 0 0 0 33 38 1 0 0 0 32 39 1 0 0 0 31 40 1 0 0 0 35 30 1 0 0 0 M END > CHEBI:140126 > cassiaoccidentalin A > 2 > C27H28O13 > 560.504 > 560.15299 > 0 > C=1(OC2=C(C(C1)=O)C(=C(C(=C2)O)[C@H]3[C@H](C([C@@H](C(O3)C)O)=O)O[C@H]4C([C@H]([C@H](C(O4)C)O)O)O)O)C5=CC=C(C=C5)O > InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9?,10?,19-,20+,22-,24?,25-,26-,27-/m0/s1 > KCQFNIYRJNSNLG-DVHOVLSXSA-N > LMPK12110268 $$$$