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55 38 2 0 0 0 0 55 49 1 0 0 0 0 56 39 2 0 0 0 0 56 50 1 0 0 0 0 57 40 2 0 0 0 0 57 51 1 0 0 0 0 58 42 2 0 0 0 0 58 52 1 0 0 0 0 59 41 2 0 0 0 0 59 54 1 0 0 0 0 60 43 1 0 0 0 0 61 45 2 0 0 0 0 62 45 1 0 0 0 0 63 60 2 0 0 0 0 63 61 1 0 0 0 0 64 53 1 0 0 0 0 65 23 1 0 0 0 0 65 64 2 0 0 0 0 66 36 1 0 0 0 0 67 37 1 0 0 0 0 68 62 1 0 0 0 0 66 69 1 1 0 0 0 69 68 1 0 0 0 0 70 67 1 0 0 0 0 71 70 1 0 0 0 0 72 15 1 0 0 0 0 73 16 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 22 1 0 0 0 0 77 20 1 0 0 0 0 78 19 1 0 0 0 0 79 21 1 0 0 0 0 80 23 1 0 0 0 0 81 44 1 0 0 0 0 82 71 1 0 0 0 0 83 24 1 0 0 0 0 84 25 1 0 0 0 0 85 26 1 0 0 0 0 86 27 1 0 0 0 0 87 28 1 0 0 0 0 88 29 1 0 0 0 0 89 30 1 0 0 0 0 90 31 1 0 0 0 0 91 32 1 0 0 0 0 92 33 1 0 0 0 0 93 34 1 0 0 0 0 94 46 1 0 0 0 0 95 47 1 0 0 0 0 96 48 1 0 0 0 0 97 49 1 0 0 0 0 98 50 1 0 0 0 0 99 51 1 0 0 0 0 100 52 1 0 0 0 0 101 53 1 0 0 0 0 102 54 1 0 0 0 0 103 55 1 0 0 0 0 104 56 1 0 0 0 0 105 57 1 0 0 0 0 106 58 1 0 0 0 0 107 59 1 0 0 0 0 108 60 1 0 0 0 0 109 61 1 0 0 0 0 62110 1 1 0 0 0 111 63 1 0 0 0 0 112 64 1 0 0 0 0 113 72 2 0 0 0 0 114 73 2 0 0 0 0 115 74 2 0 0 0 0 116 75 2 0 0 0 0 117 76 2 0 0 0 0 118 77 2 0 0 0 0 119 78 2 0 0 0 0 120 79 2 0 0 0 0 121 80 2 0 0 0 0 122 81 2 0 0 0 0 123 13 1 0 0 0 0 123 76 1 0 0 0 0 124 14 1 0 0 0 0 124 75 1 0 0 0 0 125 35 1 0 0 0 0 125 65 1 0 0 0 0 36126 1 1 0 0 0 126 72 1 0 0 0 0 127 37 1 0 0 0 0 127 82 1 0 0 0 0 128 66 1 0 0 0 0 128 77 1 0 0 0 0 129 67 1 0 0 0 0 129 78 1 0 0 0 0 130 68 1 0 0 0 0 130 81 1 0 0 0 0 70131 1 1 0 0 0 131 73 1 0 0 0 0 132 69 1 0 0 0 0 132 79 1 0 0 0 0 71133 1 6 0 0 0 133 74 1 0 0 0 0 134 80 1 0 0 0 0 82134 1 1 0 0 0 36135 1 1 0 0 0 37136 1 6 0 0 0 62137 1 6 0 0 0 66138 1 6 0 0 0 67139 1 1 0 0 0 68140 1 6 0 0 0 69141 1 1 0 0 0 70142 1 6 0 0 0 71143 1 1 0 0 0 82144 1 6 0 0 0 M END > CHEM032585 > chemdb > [H][C@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@]1([H])[C@@]([H])(O)C4=C(O)C(O)=C3O)O2 > InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)106)125-65-23(11-34(93)53(101)64(65)112)80(121)134-82-71(133-74(115)17-5-28(87)48(96)29(88)6-17)70(131-73(114)16-3-26(85)47(95)27(86)4-16)67-37(127-82)14-124-75(116)18-7-30(89)49(97)55(103)38(18)39-19(78(119)129-67)8-31(90)50(98)56(39)104/h1-12,36-37,62,66-71,82-112H,13-14H2/t36-,37-,62-,66-,67-,68+,69+,70+,71-,82+/m0/s1 > BHQDJISOPBGAEN-JJAANAJGSA-N > C82H56O52 > 1873.298 > 1872.173762043 > 41 > 190 > 164.68291800111572 > 0 > 30 > 0 > 0 > (10S,11R,12S,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(11S,12S)-12-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate > 4.00 > 6.647020468 > -2.81 > 1 > 15 > -2 > 7.187231359541106 > 6.541488765254878 > -5.911117228802518 > 888.3600000000009 > 425.6352999999991 > 15 > 0 > 2.90e+00 g/l > (10S,11R,12S,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(11S,12S)-12-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate > 0 > Heterophylliin B > 135329-62-3 $$$$