45782923 CDK 1019211303 39 42 0 0 0 0 0 0 0 0999 V2000 5.5426 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 1.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 -1.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3154 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1150 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 1.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5667 -1.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3917 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0916 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8294 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8294 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8664 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9166 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1150 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1150 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9715 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3292 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3292 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1542 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1542 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5667 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1542 -2.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 19 1 0 0 0 0 7 19 2 0 0 0 0 8 24 1 0 0 0 0 9 28 1 0 0 0 0 9 38 1 0 0 0 0 10 26 2 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 31 32 2 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 M END > CHEBI:181751 > 1,3,4-Trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid > 2 > 1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzouran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid > C27H30O12 > 546.525 > 546.17373 > 0 > O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C/C2=CC=3C(C(OC3C(OC)=C2)C4=CC(OC)=C(O)C=C4)CO > InChI=1S/C27H30O12/c1-36-19-9-14(4-5-17(19)29)24-16(12-28)15-7-13(8-20(37-2)25(15)39-24)3-6-22(31)38-21-11-27(35,26(33)34)10-18(30)23(21)32/h3-9,16,18,21,23-24,28-30,32,35H,10-12H2,1-2H3,(H,33,34)/b6-3+ > GQMNGGACVSAOEC-ZZXKWVIFSA-N $$$$