Mrv0541 02241215032D 67 74 0 0 0 0 999 V2000 2.4430 -2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 -1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 -2.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -1.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 -2.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -1.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 1.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 1.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 -2.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 -3.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -4.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -4.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 2.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 2.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 3.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -1.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -3.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -3.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -4.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 3.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 0.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 4.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 3.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 4.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -1.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 -4.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 -4.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -3.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 2 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 43 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 9 10 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 62 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 66 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 65 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 47 2 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 48 2 0 0 0 0 29 30 1 0 0 0 0 29 57 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 2 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 61 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > FDB002533 > foodb > OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1 > InChI=1S/C41H28O26/c42-12-1-7(2-13(43)24(12)48)37(58)64-16-6-63-38(59)11-3-8(22(46)32(56)23(11)47)17-9(4-14(44)25(49)27(17)51)39(60)65-34(16)36-35-31(55)21-20(41(62)66-35)19(29(53)33(57)30(21)54)18-10(40(61)67-36)5-15(45)26(50)28(18)52/h1-5,16,31,34-36,42-57H,6H2 > PQTNAAUWLBNDQZ-UHFFFAOYSA-N > C41H28O26 > 936.6454 > 936.086881068 > 21 > 83.4890618918932 > 0 > 16 > 0 > 0 > 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl}-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-11-yl 3,4,5-trihydroxybenzoate > 2.91 > 3.2019540329999994 > -2.63 > 0 > 8 > 0 > 7.7734838953812 > 7.310103443511281 > -4.345726594880738 > 455.1800000000001 > 213.60830000000007 > 4 > 0 > 2.21e+00 g/l > 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl}-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-11-yl 3,4,5-trihydroxybenzoate > 0 > FDB002533 > Casuarinin $$$$