Mrv0541 02241210232D 112123 0 0 0 0 999 V2000 -6.0110 -2.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -2.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5617 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8508 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8508 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5617 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -3.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 -2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 -3.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 -4.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 -4.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -1.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8508 -3.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5617 -4.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 0.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 -2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8508 -2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5617 -2.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -3.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 3.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 4.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -2.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 1.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 3.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 3.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 0.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 1.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 3.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3867 1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 2.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 2.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7686 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9711 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 1.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 4.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 4.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 4.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 3.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7766 2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 1.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 3.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7366 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 0.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5617 1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 0.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 30 2 0 0 0 0 12 13 1 0 0 0 0 12 80 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 81 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 53 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 54 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 73 2 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 57 1 0 0 0 0 46 47 1 0 0 0 0 46 74 2 0 0 0 0 47 48 1 0 0 0 0 47 77 2 0 0 0 0 48 49 2 0 0 0 0 48 63 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 78 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 61 69 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 67102 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 80 82 1 0 0 0 0 80 83 2 0 0 0 0 81 89 2 0 0 0 0 81 90 1 0 0 0 0 82 84 2 0 0 0 0 82 88 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 99 1 0 0 0 0 86 87 1 0 0 0 0 86100 1 0 0 0 0 87 88 2 0 0 0 0 87101 1 0 0 0 0 90 91 2 0 0 0 0 90 95 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 98 1 0 0 0 0 93 94 1 0 0 0 0 93 97 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 103105 2 0 0 0 0 103109 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106112 1 0 0 0 0 107108 1 0 0 0 0 107110 1 0 0 0 0 108109 2 0 0 0 0 108111 1 0 0 0 0 M END > CHEM027053 > chemdb > OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 > InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-19(65(100)108-56)9-30(77)43(83)48(36)88)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-18(8-29(76)44(84)49(37)89)64(99)107-55-33(12-102-63(20)98)105-67(53(93)52(55)92)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,52-53,55-58,67-93H,12-13H2 > MCGBUJRCIHNSPF-UHFFFAOYSA-N > C68H50O44 > 1571.0982 > 1570.167494968 > 35 > 138.42655013640427 > 0 > 25 > 0 > 0 > 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-{[3,4,5,11,12,22,23-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-21-yl]oxy}-3,4,5-trihydroxybenzoate > 3.82 > 5.190318413999998 > -2.88 > 1 > 12 > -2 > 7.297809858732711 > 6.55693277605915 > -5.911117228798081 > 743.8400000000005 > 354.32269999999994 > 14 > 0 > 2.05e+00 g/l > 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-{[3,4,5,11,12,22,23-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-21-yl]oxy}-3,4,5-trihydroxybenzoate > 0 > Heterophylliin F $$$$