Mrv1572004261603292D 71 79 0 0 0 0 999 V2000 0.3677 -1.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -3.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -3.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 -1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 2.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 0.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 2.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -2.7460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8140 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 2.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.9280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2011 -2.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 0.5055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3972 -0.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0564 -1.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -4.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -1.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 2.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 3.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 2.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 3.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 3.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 2.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -0.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 0.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 0.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -2.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -1.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -3.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -1.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -1.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -1.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 2 0 0 0 0 12 2 1 0 0 0 0 13 3 2 0 0 0 0 13 4 1 0 0 0 0 14 5 2 0 0 0 0 14 6 1 0 0 0 0 15 7 2 0 0 0 0 15 8 1 0 0 0 0 16 10 1 0 0 0 0 17 9 2 0 0 0 0 18 11 2 0 0 0 0 18 16 1 0 0 0 0 19 7 1 0 0 0 0 20 11 1 0 0 0 0 21 1 1 0 0 0 0 22 2 2 0 0 0 0 23 3 1 0 0 0 0 24 4 2 0 0 0 0 25 5 1 0 0 0 0 26 9 1 0 0 0 0 27 8 2 0 0 0 0 28 6 2 0 0 0 0 29 10 1 0 0 0 0 30 19 2 0 0 0 0 30 27 1 0 0 0 0 31 20 2 0 0 0 0 32 30 1 0 0 0 0 32 31 1 0 0 0 0 33 21 2 0 0 0 0 33 22 1 0 0 0 0 34 23 2 0 0 0 0 34 24 1 0 0 0 0 35 25 2 0 0 0 0 35 28 1 0 0 0 0 36 26 2 0 0 0 0 37 36 1 0 0 0 0 38 12 1 6 0 0 0 38 29 1 0 0 0 0 39 16 2 0 0 0 0 39 31 1 0 0 0 0 40 17 1 0 0 0 0 40 37 2 0 0 0 0 41 17 1 0 0 0 0 42 32 1 0 0 0 0 42 41 1 0 0 0 0 43 14 1 0 0 0 0 44 13 1 0 0 0 0 45 15 1 0 0 0 0 46 18 1 0 0 0 0 47 19 1 0 0 0 0 48 20 1 0 0 0 0 49 21 1 0 0 0 0 50 22 1 0 0 0 0 51 23 1 0 0 0 0 52 24 1 0 0 0 0 53 25 1 0 0 0 0 54 26 1 0 0 0 0 55 33 1 0 0 0 0 56 34 1 0 0 0 0 57 35 1 0 0 0 0 58 36 1 0 0 0 0 59 37 1 0 0 0 0 60 43 2 0 0 0 0 61 44 2 0 0 0 0 62 27 1 0 0 0 0 62 41 1 0 0 0 0 63 28 1 0 0 0 0 63 40 1 0 0 0 0 64 29 1 0 0 0 0 64 43 1 0 0 0 0 65 38 1 0 0 0 0 65 39 1 0 0 0 0 42 66 1 6 0 0 0 66 44 1 0 0 0 0 29 67 1 1 0 0 0 68 32 1 0 0 0 0 38 69 1 1 0 0 0 41 70 1 1 0 0 0 42 71 1 1 0 0 0 M END > CHEM033038 > chemdb > [H][C@]12CC3=C(O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C3O)C1([H])C3=C(O)C=C(O)C=C3O[C@@]([H])(C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(=O)O2)[C@@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1 > InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2/t29-,32?,38-,41-,42-/m0/s1 > OLBCNYLXXLYHAI-XYOIDCOGSA-N > C44H32O22 > 912.718 > 912.13852267 > 19 > 98 > 83.01720198976547 > 0 > 15 > 0 > 0 > (9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1⁶,¹⁰.1¹³,¹⁷.0²,⁷.0¹⁹,²⁴.0²⁷,³²]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl 3,4,5-trihydroxybenzoate > 3.64 > 5.3084288263333335 > -3.51 > 0 > 9 > 0 > 8.0094653790852 > 7.451641316295834 > -5.548934068129097 > 383.74000000000007 > 220.2011000000001 > 4 > 0 > 2.82e-01 g/l > (9S,10S,25S,33S)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1⁶,¹⁰.1¹³,¹⁷.0²,⁷.0¹⁹,²⁴.0²⁷,³²]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl 3,4,5-trihydroxybenzoate > 0 > Samarangenin B > 147103-19-3 $$$$