CDK 1018121544 35 39 0 0 0 0 0 0 0 0999 V2000 9.4542 -23.9583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4542 -23.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -24.3708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3125 -24.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8833 -23.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1667 -22.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0250 -23.9583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3125 -25.1958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5958 -25.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -22.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5958 -23.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 -24.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -25.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -23.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8833 -23.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -23.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -25.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5958 -22.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 -21.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8833 -21.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -25.1958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5958 -24.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -24.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8833 -20.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5958 -21.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4542 -24.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3125 -23.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -23.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -23.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -25.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -24.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 -23.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -25.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 -26.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -26.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 15 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 17 1 0 0 0 0 9 8 1 0 0 0 0 10 2 2 0 0 0 0 5 11 1 1 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 12 1 0 0 0 0 16 4 1 0 0 0 0 17 13 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 19 1 0 0 0 0 21 9 1 0 0 0 0 22 11 2 0 0 0 0 23 16 1 0 0 0 0 24 20 2 0 0 0 0 25 18 1 0 0 0 0 1 26 1 6 0 0 0 27 11 1 0 0 0 0 3 28 1 1 0 0 0 4 29 1 1 0 0 0 21 30 1 1 0 0 0 7 31 1 6 0 0 0 6 32 1 1 0 0 0 8 33 1 6 0 0 0 6 5 1 0 0 0 0 14 10 1 0 0 0 0 8 4 1 0 0 0 0 21 23 1 0 0 0 0 20 25 1 0 0 0 0 9 34 1 0 0 0 0 2 1 1 0 0 0 0 9 35 1 0 0 0 0 M END > CHEBI:69588 > Akebonic acid > A natural product found in Paeonia rockii subspeciesrockii. > 2 > C29H44O3 > 440.65790 > 440.32905 > 0 > [H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O > InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23-,26-,27+,28+,29-/m0/s1 > XWVVPZWKCNXREE-VSQYQUPVSA-N > 21954959 $$$$