Mrv1572004261603102D 71 78 0 0 0 0 999 V2000 0.2282 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -4.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -4.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -4.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -5.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -1.2087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0714 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -3.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -3.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -1.8219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1827 -5.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 -2.0253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4070 -2.3319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6551 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -1.0053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1115 2.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -5.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4207 -3.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -6.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 1.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -4.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 -3.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -3.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 0.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 -4.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -2.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -5.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -3.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -1.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -1.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -2.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -1.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 2 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 6 1 0 0 0 0 13 1 1 0 0 0 0 14 2 2 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 20 9 1 0 0 0 0 21 10 1 0 0 0 0 21 20 1 0 0 0 0 22 11 1 0 0 0 0 23 12 1 0 0 0 0 23 22 1 0 0 0 0 24 13 2 0 0 0 0 24 14 1 0 0 0 0 25 15 2 0 0 0 0 26 16 2 0 0 0 0 27 17 2 0 0 0 0 28 20 2 0 0 0 0 28 25 1 0 0 0 0 29 21 2 0 0 0 0 29 26 1 0 0 0 0 30 22 2 0 0 0 0 30 27 1 0 0 0 0 32 18 1 0 0 0 0 32 23 2 0 0 0 0 33 19 1 0 0 0 0 34 31 1 0 0 0 0 34 33 1 0 0 0 0 35 8 1 0 0 0 0 36 9 1 0 0 0 0 37 11 1 0 0 0 0 38 10 1 0 0 0 0 39 12 1 0 0 0 0 40 31 1 0 0 0 0 41 13 1 0 0 0 0 42 14 1 0 0 0 0 43 15 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 18 2 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 0 0 0 0 52 29 1 0 0 0 0 53 30 1 0 0 0 0 31 54 1 6 0 0 0 55 35 2 0 0 0 0 56 36 2 0 0 0 0 57 37 2 0 0 0 0 58 38 2 0 0 0 0 59 39 2 0 0 0 0 60 7 1 0 0 0 0 60 36 1 0 0 0 0 61 19 1 0 0 0 0 61 40 1 0 0 0 0 62 32 1 0 0 0 0 62 37 1 0 0 0 0 63 33 1 0 0 0 0 63 38 1 0 0 0 0 34 64 1 1 0 0 0 64 39 1 0 0 0 0 65 35 1 0 0 0 0 40 65 1 1 0 0 0 66 12 1 0 0 0 0 19 67 1 6 0 0 0 31 68 1 1 0 0 0 33 69 1 1 0 0 0 34 70 1 6 0 0 0 40 71 1 6 0 0 0 M END > CHEM032600 > chemdb > [H]C1(CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2)C(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]12[H] > InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19-,31-,33-,34-,40+/m0/s1 > AQPVGKAQOQGNBT-GUYICJHTSA-N > C40H28O25 > 908.639 > 908.091966402 > 20 > 93 > 77.63863718133702 > 0 > 13 > 0 > 0 > (10S,11S,12S,13R,15S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate > 3.03 > 2.1740498893333333 > -2.65 > 1 > 8 > -1 > 7.388910599684263 > 6.584351111961479 > -6.1733818880770075 > 420.79 > 205.83420000000018 > 6 > 0 > 2.02e+00 g/l > (10S,11S,12S,13R,15S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylate > 0 > Heterophylliin E > 135309-00-1 $$$$