FRR Mrv0541 02241213392D 29 30 0 0 0 0 999 V2000 -2.6947 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 2.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 2.5696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1632 2.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -1.1429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5513 -1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -0.3179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8777 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 0.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -0.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -1.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 0.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 2.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 -0.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -1.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -0.6099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 2.8616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 1 0 0 0 11 26 1 6 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 6 0 0 0 13 21 1 1 0 0 0 13 15 1 0 0 0 0 15 28 1 1 0 0 0 15 22 1 6 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 24 25 1 0 0 0 0 M END > DB07788 > drugbank > [H][C@@]1(C)C\C=C\C(=O)[C@@]([H])(O)[C@@]([H])(O)C\C=C\C2=CC(OC)=CC(O)=C2C(=O)O1 > InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15+,18-/m1/s1 > InChIKey=NEQZWEXWOFPKOT-RCPUWQGCSA-N > 6 > 36.211561903264325 > 1 > 3 > 362.136553058 > 0 > C19H22O7 > 1 > (3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione > 1.75 > 2.571913623666666 > -3.04 > 362.3738 > 0 > 2 > 0 > 12.420991135190835 > 9.592829136281837 > -3.2531687003337586 > 113.29000000000002 > 96.7688 > 1 > 1 > 3.30e-01 g/l > (3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione > 0 > DB07788 > experimental > (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE $$$$