Ketcher 04121714172D 1 1.00000 0.00000 0 25 26 0 0 0 999 V2000 5.6179 -19.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 -20.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 -21.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3508 -20.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -19.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 -19.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2173 -21.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2189 -22.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0823 -20.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9488 -21.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8138 -20.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2112 -19.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -21.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -22.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -22.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 -22.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -23.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 -22.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 -19.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6789 -21.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5432 -20.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5421 -19.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6695 -19.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8087 -19.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4065 -19.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 13 1 0 0 0 4 7 1 0 0 0 13 14 1 0 0 0 3 4 2 0 0 0 14 15 2 0 0 0 7 8 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 7 9 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 1 19 1 0 0 0 9 10 2 0 0 0 11 20 2 0 0 0 2 3 1 0 0 0 20 21 1 0 0 0 10 11 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 5 12 1 0 0 0 23 24 2 0 0 0 24 11 1 0 0 0 6 1 1 0 0 0 22 25 1 0 0 0 M CHG 1 18 -1 M END > CHEBI:134302 > desmethylxanthohumol(1-) > A phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). > 3 > 3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-en-1-yl)phenolate > C20H19O5 > 339.363 > 339.12380 > -1 > C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])O > InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+ > FUSADYLVRMROPL-UXBLZVDNSA-M > 18223037 $$$$