Mrv0541 09121201042D 88 98 0 0 0 0 999 V2000 1.6066 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -3.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 1.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 2.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 3.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 3.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 4.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 4.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 5.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 6.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 -4.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 -4.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -3.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -4.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -5.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -5.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -5.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -4.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -5.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -2.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -1.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -1.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -0.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -0.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 1.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 2.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 3.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 4.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 5.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 6.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 -0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -2.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -2.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -6.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -5.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -4.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -5.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -1.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 0.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 1.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 3.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 2.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 2.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 3.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 1.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 2.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 2.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 2.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 -2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 -1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9707 -0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 -3.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -3.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 20 1 0 0 0 0 1 49 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 36 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 45 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 81 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 75 2 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 73 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 65 76 1 0 0 0 0 66 67 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 70 77 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 74 79 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 80 81 1 0 0 0 0 80 86 2 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 87 2 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 M END > CHEM032902 > chemdb > OC1CC2=C(O)C=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C(C=C(O)C(O)=C3O)C(=O)OC4C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OCC3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2OC1C1=CC(O)=C(O)C(O)=C1 > InChI=1S/C56H40O32/c57-17-9-18(58)31(48-13(17)5-26(66)47(85-48)11-1-19(59)36(67)20(60)2-11)34-33-35-32(44(75)46(77)45(33)76)30-16(8-25(65)40(71)43(30)74)55(81)88-51(50(34)87-56(35)82)49-27(84-52(78)12-3-21(61)37(68)22(62)4-12)10-83-53(79)14-6-23(63)38(69)41(72)28(14)29-15(54(80)86-49)7-24(64)39(70)42(29)73/h1-4,6-9,26-27,34,47,49-51,57-77H,5,10H2 > QJOSZTCZZUNIRY-UHFFFAOYSA-N > C56H40O32 > 1224.8976 > 1224.150269184 > 27 > 109.64061287824484 > 0 > 21 > 0 > 0 > 10-{2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate > 3.43 > 4.488022856666666 > -2.78 > 1 > 11 > 0 > 7.671934837664399 > 7.233053558824286 > -6.1733819448804015 > 565.5600000000002 > 286.89 > 6 > 0 > 2.03e+00 g/l > 10-{2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate > 0 > Guajavin A > 145826-24-0 $$$$