Ketcher 07141610222D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 11.1008 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6012 -4.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6014 -4.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6012 -3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6014 -3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1021 -3.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 -5.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6013 -6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1003 -2.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5987 -1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6023 -4.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6029 -4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1022 -5.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6025 -6.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1031 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1032 -5.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6028 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6039 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1031 -2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -2.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6028 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6023 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6039 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5668 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5138 -3.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1073 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5138 -4.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8274 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1539 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 -3.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 -3.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -3.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -4.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -5.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 -6.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 1 2 2 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 6 5 2 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 18 16 1 0 0 0 19 16 2 0 0 0 20 18 2 0 0 0 21 19 1 0 0 0 22 20 1 0 0 0 22 21 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 22 25 1 0 0 0 27 28 1 0 0 0 29 28 1 0 0 0 30 29 1 0 0 0 30 26 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 29 1 1 0 0 0 40 33 2 0 0 0 26 40 1 0 0 0 26 27 2 0 0 0 27 34 1 0 0 0 34 35 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 M END > CHEBI:86632 > buddlenol B > A guaiacyl lignin that is found in Arabidopsis thaliana. > 3 > CHEBI:91196 > G(8-O-4)S(8-5)G > 1-(4-hydroxy-3-methoxyphenyl)-2-(4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenoxy)propane-1,3-diol > C31H36O11 > 584.612 > 584.22576 > 0 > C1(=CC(=C(C(=C1)OC)OC(C(C=2C=CC(=C(C2)OC)O)O)CO)OC)C3C(C4=C(O3)C(=CC(=C4)/C=C/CO)OC)CO > InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+ > LCXGTSCVCJANHX-AATRIKPKSA-N > 6554135 > 25457500 $$$$