Marvin 11191209262D 26 27 0 0 0 0 999 V2000 3.9684 -1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -1.6657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3970 -2.4942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1116 -2.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8306 -2.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 -1.6634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1089 -1.2473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1062 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 0.8226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6776 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -4.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -4.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -0.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 2.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2435 2.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5368 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 1 4 1 0 0 0 0 3 14 1 0 0 0 0 2 3 2 0 0 0 0 14 15 2 0 0 0 0 3 6 1 0 0 0 0 14 16 1 0 0 0 0 5 4 1 0 0 0 0 5 17 1 1 0 0 0 5 10 1 0 0 0 0 6 18 1 6 0 0 0 6 7 1 0 0 0 0 10 19 1 6 0 0 0 7 8 1 0 0 0 0 9 20 1 6 0 0 0 8 9 1 0 0 0 0 13 21 1 0 0 0 0 9 10 1 0 0 0 0 13 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 4 0 0 0 M END > CHEBI:65463 > ballodiolic acid > A diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. > 3 > (4aR,5S,6R,8aR)-5-[5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid > C20H34O4 > 338.48160 > 338.24571 > 0 > [H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O > InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15?,17-,19+,20+/m1/s1 > BIRYTQFFNQPJBQ-UXWDVIHESA-N > 9805708 > 15056960; 17661429 $$$$