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54 46 1 0 0 0 0 55 36 2 0 0 0 0 55 47 1 0 0 0 0 56 37 2 0 0 0 0 56 48 1 0 0 0 0 57 38 2 0 0 0 0 57 49 1 0 0 0 0 58 40 2 0 0 0 0 58 50 1 0 0 0 0 59 39 2 0 0 0 0 59 52 1 0 0 0 0 60 41 1 0 0 0 0 61 43 2 0 0 0 0 62 43 1 0 0 0 0 63 60 2 0 0 0 0 63 61 1 0 0 0 0 64 51 1 0 0 0 0 65 21 1 0 0 0 0 65 64 2 0 0 0 0 66 32 1 0 0 0 0 67 33 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 13 1 0 0 0 0 73 14 1 0 0 0 0 74 20 1 0 0 0 0 75 16 1 0 0 0 0 76 15 1 0 0 0 0 77 17 1 0 0 0 0 78 19 1 0 0 0 0 79 18 1 0 0 0 0 80 21 1 0 0 0 0 81 42 1 0 0 0 0 82 71 1 0 0 0 0 83 22 1 0 0 0 0 84 23 1 0 0 0 0 85 24 1 0 0 0 0 86 25 1 0 0 0 0 87 26 1 0 0 0 0 88 27 1 0 0 0 0 89 28 1 0 0 0 0 90 29 1 0 0 0 0 91 30 1 0 0 0 0 92 44 1 0 0 0 0 93 45 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 11 1 0 0 0 0 123 74 1 0 0 0 0 124 12 1 0 0 0 0 124 73 1 0 0 0 0 125 31 1 0 0 0 0 125 65 1 0 0 0 0 32126 1 1 0 0 0 126 72 1 0 0 0 0 127 33 1 0 0 0 0 127 82 1 0 0 0 0 128 66 1 0 0 0 0 128 75 1 0 0 0 0 129 67 1 0 0 0 0 129 76 1 0 0 0 0 130 68 1 0 0 0 0 130 81 1 0 0 0 0 131 69 1 0 0 0 0 131 78 1 0 0 0 0 132 70 1 0 0 0 0 132 77 1 0 0 0 0 133 71 1 0 0 0 0 133 79 1 0 0 0 0 134 80 1 0 0 0 0 82134 1 1 0 0 0 32135 1 1 0 0 0 33136 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 > CHEM032584 > 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@@]1([H])OC(=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)=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/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2/t32-,33-,62-,66-,67-,68+,69+,70+,71-,82+/m0/s1 > WUZNCOSZTLIRDF-VYQCYKDZSA-N > C82H54O52 > 1871.282 > 1870.158111979 > 41 > 188 > 164.12197157644445 > 0 > 30 > 0 > 0 > (1S,2R,19S,20R,22S)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-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 > 3.91 > 5.921000013999998 > -2.66 > 1 > 16 > -2 > 7.187000708431806 > 6.541418145600426 > -5.911117228802536 > 888.3600000000009 > 424.71349999999916 > 9 > 0 > 4.06e+00 g/l > (1S,2R,19S,20R,22S)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-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 C > 135308-98-4 $$$$