Mrv2104 06072104302D 68 79 0 0 0 0 999 V2000 -2.7108 -1.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 4.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 4.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -1.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 4.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 5.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -5.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -4.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 2.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -2.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 3.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -3.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -1.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 5.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -5.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 2.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 0.4059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0806 -0.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6533 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 3.0244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7155 -3.0932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8541 -1.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 1.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 6.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -6.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 2.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -2.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 1.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 -1.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 0.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 3.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -3.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 10 2 2 0 0 0 0 11 3 1 0 0 0 0 12 4 2 0 0 0 0 13 5 1 0 0 0 0 14 6 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 25 1 2 0 0 0 0 25 2 1 0 0 0 0 26 3 2 0 0 0 0 26 4 1 0 0 0 0 27 5 2 0 0 0 0 27 6 1 0 0 0 0 28 7 2 0 0 0 0 28 8 1 0 0 0 0 29 9 2 0 0 0 0 29 10 1 0 0 0 0 30 11 2 0 0 0 0 30 12 1 0 0 0 0 31 13 2 0 0 0 0 31 14 1 0 0 0 0 32 15 2 0 0 0 0 32 16 1 0 0 0 0 33 17 2 0 0 0 0 33 21 1 0 0 0 0 34 18 2 0 0 0 0 34 22 1 0 0 0 0 35 19 2 0 0 0 0 35 23 1 0 0 0 0 36 20 2 0 0 0 0 36 24 1 0 0 0 0 37 17 1 0 0 0 0 38 18 1 0 0 0 0 39 19 1 0 0 0 0 40 20 1 0 0 0 0 41 21 2 0 0 0 0 42 22 2 0 0 0 0 43 23 2 0 0 0 0 44 24 2 0 0 0 0 45 25 1 1 0 0 0 46 26 1 1 0 0 0 47 37 2 0 0 0 0 47 41 1 0 0 0 0 47 45 1 0 0 0 0 48 38 2 0 0 0 0 48 42 1 0 0 0 0 48 46 1 0 0 0 0 49 39 2 0 0 0 0 49 43 1 0 0 0 0 50 40 2 0 0 0 0 50 44 1 0 0 0 0 51 39 1 0 0 0 0 51 45 1 0 0 0 0 52 40 1 0 0 0 0 52 46 1 0 0 0 0 52 51 1 0 0 0 0 53 37 1 0 0 0 0 53 49 1 0 0 0 0 54 38 1 0 0 0 0 54 50 1 0 0 0 0 55 27 1 1 0 0 0 55 53 1 0 0 0 0 56 28 1 1 0 0 0 56 54 1 0 0 0 0 57 29 1 0 0 0 0 58 30 1 0 0 0 0 59 31 1 0 0 0 0 60 32 1 0 0 0 0 61 33 1 0 0 0 0 62 34 1 0 0 0 0 63 35 1 0 0 0 0 64 36 1 0 0 0 0 65 41 1 0 0 0 0 66 42 1 0 0 0 0 67 43 1 0 0 0 0 67 55 1 0 0 0 0 68 44 1 0 0 0 0 68 56 1 0 0 0 0 M END > PHUB001567 > phytohub > OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1 > InChI=1/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51?,52?,53?,54?,55+,56+/s2 > YQQUILZPDYJDQJ-MAOUSLJENA-N > C56H42O12 > 906.94 > 906.267626792 > 12 > 110 > -0.07104228733727067 > 93.03166297244499 > 0 > 10 > 0 > 0 > (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol > 6.06 > 10.430361719333334 > -5.86 > 0 > 0 > 12 > 0 > 9.06939105531777 > 8.690628616990859 > -5.453797325975367 > 220.75999999999996 > 253.1100000000002 > 5 > 0 > 1.25e-03 g/l > (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol > 0 $$$$